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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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/seq2-cf76c6e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq2-cf76c6e8/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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 145 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: 730 n_atoms_counter: 730 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((((((.(((((((((.((((((.......((((...((....(((((.....)))))..))....))))((((((..(((...)))..))))))........)))))).))))))))).)))))))))))))))_ nucl1: 57, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 56, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 55, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 54, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 53, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 43, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 40, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 90, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 89, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 88, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 85, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 84, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 83, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 82, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 32, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 31, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 30, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 29, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 28, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 27, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 25, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 24, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 23, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 22, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 21, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 20, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 19, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 18, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 17, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 15, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 14, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 13, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 12, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 11, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 10, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 9, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 8, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 145.000000 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 16000 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: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 1 Temperature: 1.050000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (S_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: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 1 Temperature: 1.200000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (S_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: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 4216.654832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4216.654832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 Base-Backbone interact. energy: -0.000 local terms energy: -564.497048 where: bonds (distance) C4'-P energy: -140.879 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -121.782 tors. eta vs tors. theta energy: -64.755 Dist. restrs. and SS energy: 4788.231 (S_DIST_RNA) chem. 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: -1001.806306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.806306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.617130 (E_RNA) where: Base-Base interactions energy: -646.043 where: short stacking energy: -284.386 Base-Backbone interact. energy: -0.661 local terms energy: -395.912995 where: bonds (distance) C4'-P energy: -86.092 bonds (distance) P-C4' energy: -89.057 flat angles C4'-P-C4' energy: -88.778 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -80.255 Dist. restrs. and SS energy: 40.811 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -988.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.564664 (E_RNA) where: Base-Base interactions energy: -618.049 where: short stacking energy: -260.561 Base-Backbone interact. energy: -1.132 local terms energy: -407.383393 where: bonds (distance) C4'-P energy: -92.782 bonds (distance) P-C4' energy: -95.624 flat angles C4'-P-C4' energy: -89.268 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 37.820 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -984.421832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.421832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.480006 (E_RNA) where: Base-Base interactions energy: -620.563 where: short stacking energy: -280.808 Base-Backbone interact. energy: -2.196 local terms energy: -402.721083 where: bonds (distance) C4'-P energy: -88.565 bonds (distance) P-C4' energy: -94.621 flat angles C4'-P-C4' energy: -86.982 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -91.279 Dist. restrs. and SS energy: 41.058 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -839.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.018493 (E_RNA) where: Base-Base interactions energy: -560.505 where: short stacking energy: -242.809 Base-Backbone interact. energy: -0.829 local terms energy: -325.684602 where: bonds (distance) C4'-P energy: -74.810 bonds (distance) P-C4' energy: -85.382 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 47.768 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -832.108679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.108679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.579176 (E_RNA) where: Base-Base interactions energy: -518.999 where: short stacking energy: -249.396 Base-Backbone interact. energy: -1.155 local terms energy: -354.425136 where: bonds (distance) C4'-P energy: -90.064 bonds (distance) P-C4' energy: -78.287 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 42.470 (S_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: -699.534694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.534694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.965728 (E_RNA) where: Base-Base interactions energy: -454.461 where: short stacking energy: -195.471 Base-Backbone interact. energy: 0.111 local terms energy: -299.615684 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 54.431 (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: 2 Temperature: 1.200000 Total energy: -773.176207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.176207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.921346 (E_RNA) where: Base-Base interactions energy: -518.871 where: short stacking energy: -195.244 Base-Backbone interact. energy: 1.511 local terms energy: -304.561570 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 48.745 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -691.272765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.272765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.465451 (E_RNA) where: Base-Base interactions energy: -488.109 where: short stacking energy: -218.569 Base-Backbone interact. energy: -0.503 local terms energy: -261.853055 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 59.193 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -541.457178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.655681 (E_RNA) where: Base-Base interactions energy: -328.091 where: short stacking energy: -150.605 Base-Backbone interact. energy: -1.010 local terms energy: -285.554041 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -73.394 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 73.199 (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: 2 Temperature: 1.350000 Total energy: -563.044854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.786819 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -152.257 Base-Backbone interact. energy: 0.381 local terms energy: -242.268493 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 61.742 (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: 3 Temperature: 0.900000 Total energy: -1067.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.951737 (E_RNA) where: Base-Base interactions energy: -675.097 where: short stacking energy: -291.394 Base-Backbone interact. energy: -0.520 local terms energy: -425.334397 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -99.749 flat angles C4'-P-C4' energy: -87.369 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: 33.790 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1135.698642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.511250 (E_RNA) where: Base-Base interactions energy: -740.598 where: short stacking energy: -300.440 Base-Backbone interact. energy: 0.268 local terms energy: -429.181392 where: bonds (distance) C4'-P energy: -96.234 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -96.799 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -100.716 Dist. restrs. and SS energy: 33.813 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1030.335190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.335190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.308439 (E_RNA) where: Base-Base interactions energy: -676.377 where: short stacking energy: -299.865 Base-Backbone interact. energy: -0.746 local terms energy: -393.185892 where: bonds (distance) C4'-P energy: -72.966 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -87.450 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -87.302 Dist. restrs. and SS energy: 39.973 (S_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: 3 Temperature: 1.050000 Total energy: -948.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.562575 (E_RNA) where: Base-Base interactions energy: -633.764 where: short stacking energy: -256.829 Base-Backbone interact. energy: -1.284 local terms energy: -366.514063 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -86.464 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: 52.844 (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: 3 Temperature: 1.100000 Total energy: -888.904874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.904874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.148741 (E_RNA) where: Base-Base interactions energy: -570.796 where: short stacking energy: -271.690 Base-Backbone interact. energy: -0.905 local terms energy: -363.447151 where: bonds (distance) C4'-P energy: -71.115 bonds (distance) P-C4' energy: -91.695 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: 46.244 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -887.788776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.788776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.664866 (E_RNA) where: Base-Base interactions energy: -598.484 where: short stacking energy: -247.830 Base-Backbone interact. energy: -1.339 local terms energy: -342.841319 where: bonds (distance) C4'-P energy: -76.125 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -83.916 Dist. restrs. and SS energy: 54.876 (S_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: 3 Temperature: 1.200000 Total energy: -795.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.798708 (E_RNA) where: Base-Base interactions energy: -519.893 where: short stacking energy: -234.430 Base-Backbone interact. energy: -1.367 local terms energy: -338.538036 where: bonds (distance) C4'-P energy: -73.502 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 64.408 (S_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: -840.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.288377 (E_RNA) where: Base-Base interactions energy: -570.431 where: short stacking energy: -243.221 Base-Backbone interact. energy: -2.454 local terms energy: -336.403374 where: bonds (distance) C4'-P energy: -80.142 bonds (distance) P-C4' energy: -76.620 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: 69.199 (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: 3 Temperature: 1.300000 Total energy: -666.454045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.454045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.909306 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -163.063 Base-Backbone interact. energy: -2.326 local terms energy: -318.085559 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -76.617 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 53.455 (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: 3 Temperature: 1.350000 Total energy: -771.250018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.250018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.174260 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -200.556 Base-Backbone interact. energy: -0.547 local terms energy: -327.128242 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 64.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1254.806021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.806021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.408302 (E_RNA) where: Base-Base interactions energy: -855.123 where: short stacking energy: -341.795 Base-Backbone interact. energy: -0.856 local terms energy: -429.429114 where: bonds (distance) C4'-P energy: -92.711 bonds (distance) P-C4' energy: -94.027 flat angles C4'-P-C4' energy: -87.119 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -98.446 Dist. restrs. and SS energy: 30.602 (S_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: 4 Temperature: 0.950000 Total energy: -1090.194294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.194294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.311421 (E_RNA) where: Base-Base interactions energy: -744.262 where: short stacking energy: -308.607 Base-Backbone interact. energy: 0.729 local terms energy: -383.778391 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -94.731 flat angles C4'-P-C4' energy: -73.722 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -92.078 Dist. restrs. and SS energy: 37.117 (S_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: -1111.447425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.447425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.185135 (E_RNA) where: Base-Base interactions energy: -746.494 where: short stacking energy: -317.139 Base-Backbone interact. energy: 0.390 local terms energy: -404.081187 where: bonds (distance) C4'-P energy: -85.174 bonds (distance) P-C4' energy: -83.552 flat angles C4'-P-C4' energy: -85.390 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -97.411 Dist. restrs. and SS energy: 38.738 (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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -980.520620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.520620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.489991 (E_RNA) where: Base-Base interactions energy: -653.264 where: short stacking energy: -256.850 Base-Backbone interact. energy: -1.229 local terms energy: -366.996972 where: bonds (distance) C4'-P energy: -89.356 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: 40.969 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1032.004212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.004212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.591587 (E_RNA) where: Base-Base interactions energy: -676.961 where: short stacking energy: -266.847 Base-Backbone interact. energy: -2.100 local terms energy: -388.530274 where: bonds (distance) C4'-P energy: -86.594 bonds (distance) P-C4' energy: -88.889 flat angles C4'-P-C4' energy: -84.411 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: 35.587 (S_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: 4 Temperature: 1.150000 Total energy: -853.779099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.779099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.376703 (E_RNA) where: Base-Base interactions energy: -548.391 where: short stacking energy: -237.049 Base-Backbone interact. energy: -1.180 local terms energy: -346.806404 where: bonds (distance) C4'-P energy: -75.291 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 42.598 (S_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: 4 Temperature: 1.200000 Total energy: -885.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.002923 (E_RNA) where: Base-Base interactions energy: -606.267 where: short stacking energy: -272.965 Base-Backbone interact. energy: -0.239 local terms energy: -332.496971 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -80.167 Dist. restrs. and SS energy: 53.665 (S_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: -835.604054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.604054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.223842 (E_RNA) where: Base-Base interactions energy: -554.468 where: short stacking energy: -238.362 Base-Backbone interact. energy: -0.689 local terms energy: -342.066282 where: bonds (distance) C4'-P energy: -75.304 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 61.620 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -850.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.575414 (E_RNA) where: Base-Base interactions energy: -598.244 where: short stacking energy: -256.452 Base-Backbone interact. energy: -0.473 local terms energy: -308.858295 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -79.885 Dist. restrs. and SS energy: 56.713 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -662.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.038016 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.875 local terms energy: -307.389834 where: bonds (distance) C4'-P energy: -82.375 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -73.441 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 52.633 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1258.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.817441 (E_RNA) where: Base-Base interactions energy: -856.756 where: short stacking energy: -368.319 Base-Backbone interact. energy: -0.179 local terms energy: -434.882426 where: bonds (distance) C4'-P energy: -88.834 bonds (distance) P-C4' energy: -90.199 flat angles C4'-P-C4' energy: -98.298 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -107.510 Dist. restrs. and SS energy: 32.841 (S_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: -1169.661717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.661717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.818265 (E_RNA) where: Base-Base interactions energy: -792.710 where: short stacking energy: -328.361 Base-Backbone interact. energy: -3.003 local terms energy: -411.104865 where: bonds (distance) C4'-P energy: -78.842 bonds (distance) P-C4' energy: -90.642 flat angles C4'-P-C4' energy: -96.106 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 37.157 (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: 5 Temperature: 1.000000 Total energy: -1123.095951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.095951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.779181 (E_RNA) where: Base-Base interactions energy: -752.211 where: short stacking energy: -311.114 Base-Backbone interact. energy: -1.842 local terms energy: -410.726479 where: bonds (distance) C4'-P energy: -80.655 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -97.010 Dist. restrs. and SS energy: 41.683 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1122.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.764594 (E_RNA) where: Base-Base interactions energy: -794.691 where: short stacking energy: -336.570 Base-Backbone interact. energy: -1.953 local terms energy: -374.120420 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -88.239 flat angles C4'-P-C4' energy: -94.347 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -94.982 Dist. restrs. and SS energy: 47.941 (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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1000.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.949029 (E_RNA) where: Base-Base interactions energy: -689.692 where: short stacking energy: -294.113 Base-Backbone interact. energy: -0.257 local terms energy: -362.999965 where: bonds (distance) C4'-P energy: -81.362 bonds (distance) P-C4' energy: -85.278 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -79.796 Dist. restrs. and SS energy: 52.730 (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: 5 Temperature: 1.150000 Total energy: -979.179964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.179964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.297577 (E_RNA) where: Base-Base interactions energy: -669.558 where: short stacking energy: -275.266 Base-Backbone interact. energy: -2.065 local terms energy: -358.675012 where: bonds (distance) C4'-P energy: -65.432 bonds (distance) P-C4' energy: -73.778 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 51.118 (S_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: 5 Temperature: 1.200000 Total energy: -908.951604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.951604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.951397 (E_RNA) where: Base-Base interactions energy: -589.490 where: short stacking energy: -230.996 Base-Backbone interact. energy: -1.659 local terms energy: -353.802290 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -85.942 flat angles C4'-P-C4' energy: -74.250 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 36.000 (S_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: 5 Temperature: 1.250000 Total energy: -1048.117101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.117101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.315224 (E_RNA) where: Base-Base interactions energy: -734.261 where: short stacking energy: -320.242 Base-Backbone interact. energy: -0.590 local terms energy: -371.464264 where: bonds (distance) C4'-P energy: -80.123 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -102.554 Dist. restrs. and SS energy: 58.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -877.444380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.444380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.666268 (E_RNA) where: Base-Base interactions energy: -606.046 where: short stacking energy: -259.185 Base-Backbone interact. energy: -0.962 local terms energy: -319.658298 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -71.513 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -85.137 Dist. restrs. and SS energy: 49.222 (S_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: -733.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.104713 (E_RNA) where: Base-Base interactions energy: -498.773 where: short stacking energy: -198.087 Base-Backbone interact. energy: -1.504 local terms energy: -300.828524 where: bonds (distance) C4'-P energy: -77.877 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 68.040 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1257.428257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.428257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.861423 (E_RNA) where: Base-Base interactions energy: -851.549 where: short stacking energy: -349.735 Base-Backbone interact. energy: -1.029 local terms energy: -438.283070 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -94.825 flat angles C4'-P-C4' energy: -91.261 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 33.433 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1196.096121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.096121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.444087 (E_RNA) where: Base-Base interactions energy: -809.015 where: short stacking energy: -355.867 Base-Backbone interact. energy: -0.539 local terms energy: -420.890068 where: bonds (distance) C4'-P energy: -94.893 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -94.128 Dist. restrs. and SS energy: 34.348 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1191.643201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.643201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.134623 (E_RNA) where: Base-Base interactions energy: -838.830 where: short stacking energy: -337.582 Base-Backbone interact. energy: -2.699 local terms energy: -392.605839 where: bonds (distance) C4'-P energy: -74.574 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -89.367 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -95.756 Dist. restrs. and SS energy: 42.491 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1068.145711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.145711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.406481 (E_RNA) where: Base-Base interactions energy: -742.221 where: short stacking energy: -295.682 Base-Backbone interact. energy: 0.663 local terms energy: -369.848491 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -84.515 flat angles C4'-P-C4' energy: -88.871 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -73.803 Dist. restrs. and SS energy: 43.261 (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: 6 Temperature: 1.100000 Total energy: -1071.052862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.052862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.053506 (E_RNA) where: Base-Base interactions energy: -718.311 where: short stacking energy: -314.393 Base-Backbone interact. energy: -1.351 local terms energy: -394.391152 where: bonds (distance) C4'-P energy: -91.241 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -84.027 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -92.306 Dist. restrs. and SS energy: 43.001 (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: 6 Temperature: 1.150000 Total energy: -953.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.075430 (E_RNA) where: Base-Base interactions energy: -648.254 where: short stacking energy: -260.744 Base-Backbone interact. energy: -0.810 local terms energy: -348.011778 where: bonds (distance) C4'-P energy: -77.107 bonds (distance) P-C4' energy: -85.736 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 43.494 (S_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: 6 Temperature: 1.200000 Total energy: -1125.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.163082 (E_RNA) where: Base-Base interactions energy: -783.369 where: short stacking energy: -308.952 Base-Backbone interact. energy: -2.063 local terms energy: -394.731144 where: bonds (distance) C4'-P energy: -78.849 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -91.679 flat angles P-C4'-P energy: -61.019 tors. eta vs tors. theta energy: -100.559 Dist. restrs. and SS energy: 54.814 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -894.704691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.704691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.507058 (E_RNA) where: Base-Base interactions energy: -597.227 where: short stacking energy: -240.820 Base-Backbone interact. energy: -0.722 local terms energy: -339.557897 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -76.295 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 42.802 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -907.269004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.269004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.819305 (E_RNA) where: Base-Base interactions energy: -608.326 where: short stacking energy: -262.685 Base-Backbone interact. energy: -2.283 local terms energy: -351.210286 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -81.386 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: 54.550 (S_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: 6 Temperature: 1.350000 Total energy: -656.076580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.076580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.182294 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -203.848 Base-Backbone interact. energy: 0.161 local terms energy: -293.190764 where: bonds (distance) C4'-P energy: -79.563 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 87.106 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1286.119031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.119031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.323706 (E_RNA) where: Base-Base interactions energy: -863.680 where: short stacking energy: -367.086 Base-Backbone interact. energy: -2.611 local terms energy: -451.032958 where: bonds (distance) C4'-P energy: -91.420 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -96.335 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -118.214 Dist. restrs. and SS energy: 31.205 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1237.488410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.488410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.330679 (E_RNA) where: Base-Base interactions energy: -848.222 where: short stacking energy: -351.124 Base-Backbone interact. energy: -1.268 local terms energy: -441.840699 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -88.933 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -108.255 Dist. restrs. and SS energy: 53.842 (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: 7 Temperature: 1.000000 Total energy: -1178.924843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.924843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.935490 (E_RNA) where: Base-Base interactions energy: -795.275 where: short stacking energy: -328.294 Base-Backbone interact. energy: 0.961 local terms energy: -424.621180 where: bonds (distance) C4'-P energy: -84.844 bonds (distance) P-C4' energy: -80.819 flat angles C4'-P-C4' energy: -94.337 flat angles P-C4'-P energy: -65.903 tors. eta vs tors. theta energy: -98.718 Dist. restrs. and SS energy: 40.011 (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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1133.345436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.345436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.888538 (E_RNA) where: Base-Base interactions energy: -776.493 where: short stacking energy: -317.541 Base-Backbone interact. energy: -0.425 local terms energy: -405.970365 where: bonds (distance) C4'-P energy: -80.651 bonds (distance) P-C4' energy: -86.741 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -102.509 Dist. restrs. and SS energy: 49.543 (S_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: 7 Temperature: 1.100000 Total energy: -1096.593302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.593302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.475527 (E_RNA) where: Base-Base interactions energy: -751.070 where: short stacking energy: -312.795 Base-Backbone interact. energy: 3.199 local terms energy: -385.604386 where: bonds (distance) C4'-P energy: -75.804 bonds (distance) P-C4' energy: -92.213 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: 36.882 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1158.257248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.257248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.614336 (E_RNA) where: Base-Base interactions energy: -801.529 where: short stacking energy: -315.487 Base-Backbone interact. energy: -0.857 local terms energy: -405.228265 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -84.474 flat angles P-C4'-P energy: -59.790 tors. eta vs tors. theta energy: -114.932 Dist. restrs. and SS energy: 49.357 (S_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: 7 Temperature: 1.200000 Total energy: -970.118560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.118560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.389001 (E_RNA) where: Base-Base interactions energy: -663.402 where: short stacking energy: -273.084 Base-Backbone interact. energy: -0.044 local terms energy: -350.942913 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 44.270 (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: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -868.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.664840 (E_RNA) where: Base-Base interactions energy: -585.231 where: short stacking energy: -232.703 Base-Backbone interact. energy: 0.465 local terms energy: -330.899076 where: bonds (distance) C4'-P energy: -75.300 bonds (distance) P-C4' energy: -70.783 flat angles C4'-P-C4' energy: -76.737 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -70.698 Dist. restrs. and SS energy: 46.732 (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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -898.583059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.583059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.536012 (E_RNA) where: Base-Base interactions energy: -626.026 where: short stacking energy: -257.371 Base-Backbone interact. energy: 5.213 local terms energy: -313.723713 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: 35.953 (S_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: 7 Temperature: 1.350000 Total energy: -653.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.872269 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -168.963 Base-Backbone interact. energy: 1.547 local terms energy: -301.040906 where: bonds (distance) C4'-P energy: -73.632 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 67.465 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1347.063279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.063279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.004789 (E_RNA) where: Base-Base interactions energy: -915.834 where: short stacking energy: -373.310 Base-Backbone interact. energy: -2.124 local terms energy: -456.047496 where: bonds (distance) C4'-P energy: -90.934 bonds (distance) P-C4' energy: -95.655 flat angles C4'-P-C4' energy: -98.264 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: 26.942 (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: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1288.118062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.118062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.063222 (E_RNA) where: Base-Base interactions energy: -873.594 where: short stacking energy: -369.362 Base-Backbone interact. energy: -1.496 local terms energy: -446.972887 where: bonds (distance) C4'-P energy: -98.469 bonds (distance) P-C4' energy: -90.781 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -112.913 Dist. restrs. and SS energy: 33.945 (S_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: 8 Temperature: 1.000000 Total energy: -1200.422016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.422016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.499535 (E_RNA) where: Base-Base interactions energy: -837.674 where: short stacking energy: -334.197 Base-Backbone interact. energy: 0.071 local terms energy: -401.896253 where: bonds (distance) C4'-P energy: -74.751 bonds (distance) P-C4' energy: -90.364 flat angles C4'-P-C4' energy: -88.757 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -103.255 Dist. restrs. and SS energy: 39.078 (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: 8 Temperature: 1.050000 Total energy: -1182.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.858237 (E_RNA) where: Base-Base interactions energy: -832.653 where: short stacking energy: -339.550 Base-Backbone interact. energy: -1.209 local terms energy: -388.996140 where: bonds (distance) C4'-P energy: -87.675 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 39.899 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1234.346046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.346046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.616882 (E_RNA) where: Base-Base interactions energy: -886.515 where: short stacking energy: -358.065 Base-Backbone interact. energy: -0.486 local terms energy: -395.615668 where: bonds (distance) C4'-P energy: -81.251 bonds (distance) P-C4' energy: -73.795 flat angles C4'-P-C4' energy: -78.122 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 48.271 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1128.478154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.478154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.057656 (E_RNA) where: Base-Base interactions energy: -806.529 where: short stacking energy: -322.209 Base-Backbone interact. energy: 0.445 local terms energy: -358.973591 where: bonds (distance) C4'-P energy: -74.075 bonds (distance) P-C4' energy: -74.813 flat angles C4'-P-C4' energy: -73.468 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -95.350 Dist. restrs. and SS energy: 36.580 (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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1048.027668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.027668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.726074 (E_RNA) where: Base-Base interactions energy: -729.838 where: short stacking energy: -326.031 Base-Backbone interact. energy: -1.829 local terms energy: -360.058360 where: bonds (distance) C4'-P energy: -79.380 bonds (distance) P-C4' energy: -81.678 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 43.698 (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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -910.891409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.859610 (E_RNA) where: Base-Base interactions energy: -611.593 where: short stacking energy: -238.842 Base-Backbone interact. energy: -0.668 local terms energy: -348.598975 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -71.697 flat angles C4'-P-C4' energy: -79.703 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -75.586 Dist. restrs. and SS energy: 49.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -910.408853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.408853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.147838 (E_RNA) where: Base-Base interactions energy: -640.002 where: short stacking energy: -273.322 Base-Backbone interact. energy: -0.377 local terms energy: -325.769262 where: bonds (distance) C4'-P energy: -79.640 bonds (distance) P-C4' energy: -83.448 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: 55.739 (S_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: 8 Temperature: 1.350000 Total energy: -769.364223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.056257 (E_RNA) where: Base-Base interactions energy: -527.642 where: short stacking energy: -233.467 Base-Backbone interact. energy: -1.406 local terms energy: -301.008247 where: bonds (distance) C4'-P energy: -65.165 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 60.692 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1346.899728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.899728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.170004 (E_RNA) where: Base-Base interactions energy: -945.469 where: short stacking energy: -360.542 Base-Backbone interact. energy: -1.854 local terms energy: -435.847459 where: bonds (distance) C4'-P energy: -87.597 bonds (distance) P-C4' energy: -91.706 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: 36.270 (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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1286.038565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.038565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.141072 (E_RNA) where: Base-Base interactions energy: -880.360 where: short stacking energy: -367.827 Base-Backbone interact. energy: 0.272 local terms energy: -443.053564 where: bonds (distance) C4'-P energy: -94.661 bonds (distance) P-C4' energy: -95.035 flat angles C4'-P-C4' energy: -93.539 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -114.759 Dist. restrs. and SS energy: 37.103 (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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1239.980024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.980024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.545052 (E_RNA) where: Base-Base interactions energy: -836.082 where: short stacking energy: -342.313 Base-Backbone interact. energy: -1.943 local terms energy: -432.520428 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -90.382 flat angles C4'-P-C4' energy: -87.174 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -112.348 Dist. restrs. and SS energy: 30.565 (S_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: 9 Temperature: 1.050000 Total energy: -1283.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.030736 (E_RNA) where: Base-Base interactions energy: -920.185 where: short stacking energy: -343.116 Base-Backbone interact. energy: -1.827 local terms energy: -403.019131 where: bonds (distance) C4'-P energy: -78.514 bonds (distance) P-C4' energy: -76.114 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -107.433 Dist. restrs. and SS energy: 41.973 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1114.137531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.137531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.201206 (E_RNA) where: Base-Base interactions energy: -765.204 where: short stacking energy: -342.312 Base-Backbone interact. energy: -2.427 local terms energy: -391.570549 where: bonds (distance) C4'-P energy: -78.985 bonds (distance) P-C4' energy: -81.435 flat angles C4'-P-C4' energy: -85.175 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 45.064 (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: 9 Temperature: 1.150000 Total energy: -1060.260458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.260458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.970555 (E_RNA) where: Base-Base interactions energy: -739.792 where: short stacking energy: -316.956 Base-Backbone interact. energy: -1.536 local terms energy: -353.642107 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -98.712 Dist. restrs. and SS energy: 34.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1030.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.734436 (E_RNA) where: Base-Base interactions energy: -701.658 where: short stacking energy: -299.731 Base-Backbone interact. energy: 0.503 local terms energy: -378.579344 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -90.910 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: 49.347 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -927.729275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.729275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.891318 (E_RNA) where: Base-Base interactions energy: -634.223 where: short stacking energy: -250.752 Base-Backbone interact. energy: -2.065 local terms energy: -337.602750 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: 46.162 (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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -985.033306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.033306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.501240 (E_RNA) where: Base-Base interactions energy: -669.922 where: short stacking energy: -283.711 Base-Backbone interact. energy: -3.724 local terms energy: -361.855573 where: bonds (distance) C4'-P energy: -74.981 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -74.153 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 50.468 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -840.116579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.116579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.325514 (E_RNA) where: Base-Base interactions energy: -587.059 where: short stacking energy: -252.618 Base-Backbone interact. energy: -1.012 local terms energy: -303.254952 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 51.209 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1396.686871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.686871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.541666 (E_RNA) where: Base-Base interactions energy: -983.219 where: short stacking energy: -390.297 Base-Backbone interact. energy: -0.993 local terms energy: -446.329631 where: bonds (distance) C4'-P energy: -86.840 bonds (distance) P-C4' energy: -86.197 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -127.934 Dist. restrs. and SS energy: 33.855 (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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1294.793591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.793591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.269123 (E_RNA) where: Base-Base interactions energy: -897.416 where: short stacking energy: -364.467 Base-Backbone interact. energy: 0.950 local terms energy: -437.802845 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -85.443 flat angles C4'-P-C4' energy: -99.976 flat angles P-C4'-P energy: -57.202 tors. eta vs tors. theta energy: -111.782 Dist. restrs. and SS energy: 39.476 (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: 10 Temperature: 1.000000 Total energy: -1317.642875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.642875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.466632 (E_RNA) where: Base-Base interactions energy: -917.678 where: short stacking energy: -376.298 Base-Backbone interact. energy: -1.649 local terms energy: -442.139207 where: bonds (distance) C4'-P energy: -84.548 bonds (distance) P-C4' energy: -105.082 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 43.824 (S_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: -1219.745648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.745648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.901525 (E_RNA) where: Base-Base interactions energy: -842.214 where: short stacking energy: -322.680 Base-Backbone interact. energy: -1.266 local terms energy: -406.421565 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 30.156 (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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1131.069538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.069538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.199935 (E_RNA) where: Base-Base interactions energy: -781.031 where: short stacking energy: -329.003 Base-Backbone interact. energy: -0.232 local terms energy: -390.937121 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -89.155 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -100.203 Dist. restrs. and SS energy: 41.130 (S_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: 10 Temperature: 1.150000 Total energy: -1111.266128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.266128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.330907 (E_RNA) where: Base-Base interactions energy: -758.814 where: short stacking energy: -318.598 Base-Backbone interact. energy: -0.359 local terms energy: -389.158030 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -79.647 flat angles C4'-P-C4' energy: -83.755 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -105.954 Dist. restrs. and SS energy: 37.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -976.351436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.351436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.905631 (E_RNA) where: Base-Base interactions energy: -652.205 where: short stacking energy: -272.490 Base-Backbone interact. energy: -2.334 local terms energy: -370.367037 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -82.896 flat angles C4'-P-C4' energy: -78.065 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 48.554 (S_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: 10 Temperature: 1.250000 Total energy: -977.577899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.080082 (E_RNA) where: Base-Base interactions energy: -665.488 where: short stacking energy: -262.794 Base-Backbone interact. energy: -0.849 local terms energy: -356.742480 where: bonds (distance) C4'-P energy: -83.649 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -75.541 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 45.502 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -966.202993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.202993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.181620 (E_RNA) where: Base-Base interactions energy: -648.201 where: short stacking energy: -278.316 Base-Backbone interact. energy: -1.139 local terms energy: -360.841373 where: bonds (distance) C4'-P energy: -82.065 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -76.686 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -96.097 Dist. restrs. and SS energy: 43.979 (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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -862.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.925800 (E_RNA) where: Base-Base interactions energy: -581.729 where: short stacking energy: -234.434 Base-Backbone interact. energy: -0.484 local terms energy: -333.711955 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -83.032 flat angles C4'-P-C4' energy: -74.445 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: 53.607 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1379.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.670731 (E_RNA) where: Base-Base interactions energy: -954.991 where: short stacking energy: -386.849 Base-Backbone interact. energy: 0.038 local terms energy: -456.718396 where: bonds (distance) C4'-P energy: -99.840 bonds (distance) P-C4' energy: -87.076 flat angles C4'-P-C4' energy: -92.316 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -118.050 Dist. restrs. and SS energy: 32.229 (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: 11 Temperature: 0.950000 Total energy: -1386.427487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.427487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.316240 (E_RNA) where: Base-Base interactions energy: -983.438 where: short stacking energy: -381.681 Base-Backbone interact. energy: -1.097 local terms energy: -457.781270 where: bonds (distance) C4'-P energy: -84.516 bonds (distance) P-C4' energy: -88.831 flat angles C4'-P-C4' energy: -98.990 flat angles P-C4'-P energy: -65.336 tors. eta vs tors. theta energy: -120.108 Dist. restrs. and SS energy: 55.889 (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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1283.660483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.660483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.172581 (E_RNA) where: Base-Base interactions energy: -903.310 where: short stacking energy: -346.857 Base-Backbone interact. energy: -1.858 local terms energy: -417.004195 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -88.028 flat angles C4'-P-C4' energy: -101.754 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -105.970 Dist. restrs. and SS energy: 38.512 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1260.483637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.483637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.871751 (E_RNA) where: Base-Base interactions energy: -873.273 where: short stacking energy: -346.869 Base-Backbone interact. energy: 0.267 local terms energy: -420.866079 where: bonds (distance) C4'-P energy: -86.669 bonds (distance) P-C4' energy: -86.528 flat angles C4'-P-C4' energy: -90.964 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 33.388 (S_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: 11 Temperature: 1.100000 Total energy: -1171.672160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.672160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.702272 (E_RNA) where: Base-Base interactions energy: -791.869 where: short stacking energy: -340.266 Base-Backbone interact. energy: 1.336 local terms energy: -420.169148 where: bonds (distance) C4'-P energy: -92.293 bonds (distance) P-C4' energy: -91.823 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 39.030 (S_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: 11 Temperature: 1.150000 Total energy: -1150.143619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.143619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.043410 (E_RNA) where: Base-Base interactions energy: -813.258 where: short stacking energy: -338.465 Base-Backbone interact. energy: -0.271 local terms energy: -372.513712 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -73.941 flat angles C4'-P-C4' energy: -88.731 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -99.700 Dist. restrs. and SS energy: 35.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1008.048685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.048685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.313541 (E_RNA) where: Base-Base interactions energy: -701.635 where: short stacking energy: -297.992 Base-Backbone interact. energy: -1.241 local terms energy: -345.438218 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -83.776 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -80.810 Dist. restrs. and SS energy: 40.265 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1037.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.465910 (E_RNA) where: Base-Base interactions energy: -696.104 where: short stacking energy: -289.580 Base-Backbone interact. energy: 2.382 local terms energy: -382.744341 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -89.445 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 38.586 (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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -942.966511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.966511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.848139 (E_RNA) where: Base-Base interactions energy: -635.851 where: short stacking energy: -276.185 Base-Backbone interact. energy: 0.519 local terms energy: -363.515920 where: bonds (distance) C4'-P energy: -76.763 bonds (distance) P-C4' energy: -80.480 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: 55.882 (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: 11 Temperature: 1.350000 Total energy: -864.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.875128 (E_RNA) where: Base-Base interactions energy: -622.558 where: short stacking energy: -249.183 Base-Backbone interact. energy: -0.537 local terms energy: -296.779706 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 55.393 (S_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: 12 Temperature: 0.900000 Total energy: -1453.609715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.609715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.296300 (E_RNA) where: Base-Base interactions energy: -1037.116 where: short stacking energy: -405.639 Base-Backbone interact. energy: -0.841 local terms energy: -462.339681 where: bonds (distance) C4'-P energy: -74.085 bonds (distance) P-C4' energy: -94.855 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -70.218 tors. eta vs tors. theta energy: -129.985 Dist. restrs. and SS energy: 46.687 (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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1353.363433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.542793 (E_RNA) where: Base-Base interactions energy: -931.068 where: short stacking energy: -396.704 Base-Backbone interact. energy: -0.198 local terms energy: -451.277101 where: bonds (distance) C4'-P energy: -88.257 bonds (distance) P-C4' energy: -87.813 flat angles C4'-P-C4' energy: -97.993 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -125.411 Dist. restrs. and SS energy: 29.179 (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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1298.653860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.653860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.493009 (E_RNA) where: Base-Base interactions energy: -927.312 where: short stacking energy: -364.050 Base-Backbone interact. energy: -0.727 local terms energy: -404.453723 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -87.571 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -113.787 Dist. restrs. and SS energy: 33.839 (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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1235.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.785391 (E_RNA) where: Base-Base interactions energy: -852.367 where: short stacking energy: -364.075 Base-Backbone interact. energy: 2.261 local terms energy: -428.678855 where: bonds (distance) C4'-P energy: -87.445 bonds (distance) P-C4' energy: -82.451 flat angles C4'-P-C4' energy: -89.383 flat angles P-C4'-P energy: -60.838 tors. eta vs tors. theta energy: -108.563 Dist. restrs. and SS energy: 43.661 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1188.307031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.307031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.835732 (E_RNA) where: Base-Base interactions energy: -820.277 where: short stacking energy: -322.796 Base-Backbone interact. energy: 2.615 local terms energy: -409.173355 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -86.927 flat angles C4'-P-C4' energy: -85.241 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 38.529 (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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1201.510576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.510576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.637932 (E_RNA) where: Base-Base interactions energy: -819.259 where: short stacking energy: -361.335 Base-Backbone interact. energy: 0.695 local terms energy: -426.074348 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -87.282 flat angles C4'-P-C4' energy: -96.724 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 43.127 (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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1057.510187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.510187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.280489 (E_RNA) where: Base-Base interactions energy: -741.061 where: short stacking energy: -328.397 Base-Backbone interact. energy: -0.804 local terms energy: -361.415597 where: bonds (distance) C4'-P energy: -84.075 bonds (distance) P-C4' energy: -66.768 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 45.770 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1015.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.406456 (E_RNA) where: Base-Base interactions energy: -698.349 where: short stacking energy: -282.493 Base-Backbone interact. energy: 1.254 local terms energy: -356.311195 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -77.515 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 38.300 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -963.816744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.816744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.015406 (E_RNA) where: Base-Base interactions energy: -657.900 where: short stacking energy: -282.415 Base-Backbone interact. energy: -0.000 local terms energy: -358.115653 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -67.341 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -88.487 Dist. restrs. and SS energy: 52.199 (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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -912.498860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.498860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.495560 (E_RNA) where: Base-Base interactions energy: -616.284 where: short stacking energy: -248.448 Base-Backbone interact. energy: -0.430 local terms energy: -347.781835 where: bonds (distance) C4'-P energy: -77.535 bonds (distance) P-C4' energy: -74.302 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: 51.997 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1469.253325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.253325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.862817 (E_RNA) where: Base-Base interactions energy: -1047.532 where: short stacking energy: -416.820 Base-Backbone interact. energy: -0.360 local terms energy: -464.971484 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -90.009 flat angles C4'-P-C4' energy: -98.469 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -132.092 Dist. restrs. and SS energy: 43.609 (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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1338.810781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.810781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.639984 (E_RNA) where: Base-Base interactions energy: -924.267 where: short stacking energy: -397.315 Base-Backbone interact. energy: -0.675 local terms energy: -447.698266 where: bonds (distance) C4'-P energy: -86.743 bonds (distance) P-C4' energy: -87.385 flat angles C4'-P-C4' energy: -97.869 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -122.556 Dist. restrs. and SS energy: 33.829 (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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1273.275835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.275835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.695848 (E_RNA) where: Base-Base interactions energy: -887.006 where: short stacking energy: -350.040 Base-Backbone interact. energy: -0.502 local terms energy: -427.187248 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -94.194 flat angles C4'-P-C4' energy: -91.630 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: 41.420 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1268.515517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.515517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.572535 (E_RNA) where: Base-Base interactions energy: -875.544 where: short stacking energy: -365.356 Base-Backbone interact. energy: -1.188 local terms energy: -430.840656 where: bonds (distance) C4'-P energy: -73.611 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -98.115 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -115.973 Dist. restrs. and SS energy: 39.057 (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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1175.850379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.850379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.345778 (E_RNA) where: Base-Base interactions energy: -828.631 where: short stacking energy: -356.796 Base-Backbone interact. energy: 0.062 local terms energy: -392.777121 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -79.226 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -105.236 Dist. restrs. and SS energy: 45.495 (S_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: 13 Temperature: 1.150000 Total energy: -1241.943583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.943583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.439219 (E_RNA) where: Base-Base interactions energy: -866.654 where: short stacking energy: -363.507 Base-Backbone interact. energy: -2.189 local terms energy: -412.596864 where: bonds (distance) C4'-P energy: -79.696 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -115.813 Dist. restrs. and SS energy: 39.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1010.193050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.193050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.449738 (E_RNA) where: Base-Base interactions energy: -694.606 where: short stacking energy: -297.899 Base-Backbone interact. energy: 1.010 local terms energy: -365.853189 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -80.284 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -94.262 Dist. restrs. and SS energy: 49.257 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1052.010912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.010912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.022592 (E_RNA) where: Base-Base interactions energy: -725.255 where: short stacking energy: -300.170 Base-Backbone interact. energy: -0.174 local terms energy: -378.594072 where: bonds (distance) C4'-P energy: -75.445 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -96.684 Dist. restrs. and SS energy: 52.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -976.264738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.264738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.058641 (E_RNA) where: Base-Base interactions energy: -670.570 where: short stacking energy: -278.710 Base-Backbone interact. energy: 1.190 local terms energy: -357.677835 where: bonds (distance) C4'-P energy: -78.681 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -82.869 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 50.794 (S_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: 13 Temperature: 1.350000 Total energy: -884.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.619385 (E_RNA) where: Base-Base interactions energy: -601.874 where: short stacking energy: -259.531 Base-Backbone interact. energy: -0.047 local terms energy: -336.698374 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: 53.853 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1464.813180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.813180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.311072 (E_RNA) where: Base-Base interactions energy: -1042.761 where: short stacking energy: -422.644 Base-Backbone interact. energy: -0.635 local terms energy: -465.915078 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -87.190 flat angles C4'-P-C4' energy: -97.994 flat angles P-C4'-P energy: -61.611 tors. eta vs tors. theta energy: -134.323 Dist. restrs. and SS energy: 44.498 (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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1399.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.491724 (E_RNA) where: Base-Base interactions energy: -1003.003 where: short stacking energy: -411.041 Base-Backbone interact. energy: -1.355 local terms energy: -434.133690 where: bonds (distance) C4'-P energy: -79.646 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -92.378 flat angles P-C4'-P energy: -54.856 tors. eta vs tors. theta energy: -130.473 Dist. restrs. and SS energy: 39.307 (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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1307.569218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.569218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.547773 (E_RNA) where: Base-Base interactions energy: -886.387 where: short stacking energy: -388.474 Base-Backbone interact. energy: -1.656 local terms energy: -459.504895 where: bonds (distance) C4'-P energy: -83.363 bonds (distance) P-C4' energy: -90.338 flat angles C4'-P-C4' energy: -98.377 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -125.464 Dist. restrs. and SS energy: 39.979 (S_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: 14 Temperature: 1.050000 Total energy: -1248.472638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.472638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.398997 (E_RNA) where: Base-Base interactions energy: -879.772 where: short stacking energy: -356.379 Base-Backbone interact. energy: 1.117 local terms energy: -413.744334 where: bonds (distance) C4'-P energy: -85.717 bonds (distance) P-C4' energy: -83.218 flat angles C4'-P-C4' energy: -90.111 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -107.444 Dist. restrs. and SS energy: 43.926 (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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1338.275350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.275350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.119699 (E_RNA) where: Base-Base interactions energy: -947.886 where: short stacking energy: -403.559 Base-Backbone interact. energy: -1.371 local terms energy: -423.862867 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -84.814 flat angles C4'-P-C4' energy: -93.432 flat angles P-C4'-P energy: -53.605 tors. eta vs tors. theta energy: -131.491 Dist. restrs. and SS energy: 34.844 (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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1206.606367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.606367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.393725 (E_RNA) where: Base-Base interactions energy: -828.269 where: short stacking energy: -338.557 Base-Backbone interact. energy: -1.948 local terms energy: -410.176454 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -85.554 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 33.787 (S_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: 14 Temperature: 1.200000 Total energy: -1151.885088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.885088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.356418 (E_RNA) where: Base-Base interactions energy: -811.426 where: short stacking energy: -342.730 Base-Backbone interact. energy: -0.749 local terms energy: -383.181282 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -79.689 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -104.225 Dist. restrs. and SS energy: 43.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -927.700154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.700154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.324599 (E_RNA) where: Base-Base interactions energy: -627.389 where: short stacking energy: -270.173 Base-Backbone interact. energy: -2.686 local terms energy: -342.249943 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -73.362 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 44.624 (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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1065.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.833502 (E_RNA) where: Base-Base interactions energy: -744.002 where: short stacking energy: -294.400 Base-Backbone interact. energy: 0.059 local terms energy: -364.890585 where: bonds (distance) C4'-P energy: -74.482 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: 43.427 (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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -921.529822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.529822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.282565 (E_RNA) where: Base-Base interactions energy: -618.291 where: short stacking energy: -257.192 Base-Backbone interact. energy: 0.258 local terms energy: -347.249620 where: bonds (distance) C4'-P energy: -78.121 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: 43.753 (S_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: 15 Temperature: 0.900000 Total energy: -1458.228777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.228777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.989656 (E_RNA) where: Base-Base interactions energy: -1056.470 where: short stacking energy: -438.754 Base-Backbone interact. energy: -0.199 local terms energy: -442.320596 where: bonds (distance) C4'-P energy: -80.707 bonds (distance) P-C4' energy: -82.539 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -125.616 Dist. restrs. and SS energy: 40.761 (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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1402.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.452788 (E_RNA) where: Base-Base interactions energy: -983.366 where: short stacking energy: -420.252 Base-Backbone interact. energy: 0.379 local terms energy: -456.466046 where: bonds (distance) C4'-P energy: -83.556 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -99.837 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 37.002 (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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1351.320657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.523157 (E_RNA) where: Base-Base interactions energy: -952.506 where: short stacking energy: -390.482 Base-Backbone interact. energy: -0.219 local terms energy: -434.798891 where: bonds (distance) C4'-P energy: -80.782 bonds (distance) P-C4' energy: -79.189 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -122.823 Dist. restrs. and SS energy: 36.202 (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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1396.122148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.122148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.664978 (E_RNA) where: Base-Base interactions energy: -981.577 where: short stacking energy: -398.207 Base-Backbone interact. energy: -1.676 local terms energy: -450.411718 where: bonds (distance) C4'-P energy: -84.322 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -102.966 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -121.316 Dist. restrs. and SS energy: 37.543 (S_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: 15 Temperature: 1.100000 Total energy: -1218.835232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.835232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.011818 (E_RNA) where: Base-Base interactions energy: -841.941 where: short stacking energy: -340.039 Base-Backbone interact. energy: -2.588 local terms energy: -416.483505 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -98.954 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -109.477 Dist. restrs. and SS energy: 42.177 (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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1164.361163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.361163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.283175 (E_RNA) where: Base-Base interactions energy: -812.690 where: short stacking energy: -350.647 Base-Backbone interact. energy: -1.501 local terms energy: -395.092241 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -77.381 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -105.486 Dist. restrs. and SS energy: 44.922 (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: 15 Temperature: 1.200000 Total energy: -1154.336915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.336915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.881752 (E_RNA) where: Base-Base interactions energy: -779.782 where: short stacking energy: -338.762 Base-Backbone interact. energy: 2.056 local terms energy: -413.155308 where: bonds (distance) C4'-P energy: -76.517 bonds (distance) P-C4' energy: -85.048 flat angles C4'-P-C4' energy: -77.653 flat angles P-C4'-P energy: -62.096 tors. eta vs tors. theta energy: -111.841 Dist. restrs. and SS energy: 36.545 (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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1063.639376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.639376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.675820 (E_RNA) where: Base-Base interactions energy: -725.389 where: short stacking energy: -339.246 Base-Backbone interact. energy: -1.723 local terms energy: -379.563599 where: bonds (distance) C4'-P energy: -79.858 bonds (distance) P-C4' energy: -74.103 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: 43.036 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -936.652762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.106708 (E_RNA) where: Base-Base interactions energy: -623.744 where: short stacking energy: -249.955 Base-Backbone interact. energy: -0.887 local terms energy: -354.474956 where: bonds (distance) C4'-P energy: -81.371 bonds (distance) P-C4' energy: -76.554 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -59.559 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: 42.454 (S_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: 15 Temperature: 1.350000 Total energy: -923.006430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.006430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.660352 (E_RNA) where: Base-Base interactions energy: -638.720 where: short stacking energy: -246.501 Base-Backbone interact. energy: -3.294 local terms energy: -330.646332 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 49.654 (S_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: 16 Temperature: 0.900000 Total energy: -1494.160363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.160363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.733528 (E_RNA) where: Base-Base interactions energy: -1051.947 where: short stacking energy: -414.754 Base-Backbone interact. energy: -0.366 local terms energy: -481.420704 where: bonds (distance) C4'-P energy: -90.254 bonds (distance) P-C4' energy: -98.151 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -56.650 tors. eta vs tors. theta energy: -131.669 Dist. restrs. and SS energy: 39.573 (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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1427.409624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.409624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.838578 (E_RNA) where: Base-Base interactions energy: -1010.899 where: short stacking energy: -416.230 Base-Backbone interact. energy: -0.159 local terms energy: -448.781317 where: bonds (distance) C4'-P energy: -76.407 bonds (distance) P-C4' energy: -85.750 flat angles C4'-P-C4' energy: -94.308 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -130.427 Dist. restrs. and SS energy: 32.429 (S_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: 16 Temperature: 1.000000 Total energy: -1421.781593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.781593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.448495 (E_RNA) where: Base-Base interactions energy: -1007.042 where: short stacking energy: -423.246 Base-Backbone interact. energy: 0.494 local terms energy: -450.900856 where: bonds (distance) C4'-P energy: -85.051 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -94.784 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -128.028 Dist. restrs. and SS energy: 35.667 (S_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: -1312.061453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.061453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.848137 (E_RNA) where: Base-Base interactions energy: -890.240 where: short stacking energy: -376.962 Base-Backbone interact. energy: 0.136 local terms energy: -456.744071 where: bonds (distance) C4'-P energy: -77.938 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -92.206 flat angles P-C4'-P energy: -68.889 tors. eta vs tors. theta energy: -130.543 Dist. restrs. and SS energy: 34.787 (S_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: 16 Temperature: 1.100000 Total energy: -1200.272397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.272397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.905678 (E_RNA) where: Base-Base interactions energy: -835.761 where: short stacking energy: -336.719 Base-Backbone interact. energy: -0.405 local terms energy: -397.739362 where: bonds (distance) C4'-P energy: -77.443 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -106.349 Dist. restrs. and SS energy: 33.633 (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: 16 Temperature: 1.150000 Total energy: -1206.563866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.563866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.071013 (E_RNA) where: Base-Base interactions energy: -851.104 where: short stacking energy: -365.243 Base-Backbone interact. energy: -0.858 local terms energy: -392.109090 where: bonds (distance) C4'-P energy: -77.802 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 37.507 (S_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: 16 Temperature: 1.200000 Total energy: -1203.724112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.724112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.305829 (E_RNA) where: Base-Base interactions energy: -837.245 where: short stacking energy: -360.707 Base-Backbone interact. energy: -0.068 local terms energy: -414.992841 where: bonds (distance) C4'-P energy: -71.015 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -92.842 flat angles P-C4'-P energy: -58.369 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 48.582 (S_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: 16 Temperature: 1.250000 Total energy: -1153.743683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.743683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.820121 (E_RNA) where: Base-Base interactions energy: -796.840 where: short stacking energy: -341.745 Base-Backbone interact. energy: 0.366 local terms energy: -398.346073 where: bonds (distance) C4'-P energy: -84.700 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -76.358 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -111.013 Dist. restrs. and SS energy: 41.076 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -952.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.405409 (E_RNA) where: Base-Base interactions energy: -660.346 where: short stacking energy: -263.454 Base-Backbone interact. energy: -2.401 local terms energy: -346.658587 where: bonds (distance) C4'-P energy: -71.436 bonds (distance) P-C4' energy: -81.642 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: 57.223 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -893.377693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.377693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.055724 (E_RNA) where: Base-Base interactions energy: -618.233 where: short stacking energy: -260.454 Base-Backbone interact. energy: -3.187 local terms energy: -332.635814 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -71.268 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -75.294 Dist. restrs. and SS energy: 60.678 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1486.157157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.157157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.970986 (E_RNA) where: Base-Base interactions energy: -1062.649 where: short stacking energy: -424.172 Base-Backbone interact. energy: -0.119 local terms energy: -463.203254 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -92.969 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -130.763 Dist. restrs. and SS energy: 39.814 (S_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: 17 Temperature: 0.950000 Total energy: -1391.391514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.391514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.981939 (E_RNA) where: Base-Base interactions energy: -960.698 where: short stacking energy: -400.813 Base-Backbone interact. energy: -1.762 local terms energy: -465.522402 where: bonds (distance) C4'-P energy: -92.820 bonds (distance) P-C4' energy: -78.117 flat angles C4'-P-C4' energy: -98.618 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -125.927 Dist. restrs. and SS energy: 36.590 (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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1400.096531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.096531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.605477 (E_RNA) where: Base-Base interactions energy: -965.790 where: short stacking energy: -406.324 Base-Backbone interact. energy: -2.534 local terms energy: -474.281841 where: bonds (distance) C4'-P energy: -97.873 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -92.160 flat angles P-C4'-P energy: -68.732 tors. eta vs tors. theta energy: -135.435 Dist. restrs. and SS energy: 42.509 (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: 17 Temperature: 1.050000 Total energy: -1315.634453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.634453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.963876 (E_RNA) where: Base-Base interactions energy: -924.992 where: short stacking energy: -407.973 Base-Backbone interact. energy: -1.032 local terms energy: -428.940279 where: bonds (distance) C4'-P energy: -79.288 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -125.746 Dist. restrs. and SS energy: 39.329 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1175.872933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.872933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.194782 (E_RNA) where: Base-Base interactions energy: -809.085 where: short stacking energy: -336.364 Base-Backbone interact. energy: -1.794 local terms energy: -402.316140 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -91.954 flat angles C4'-P-C4' energy: -87.744 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -102.381 Dist. restrs. and SS energy: 37.322 (S_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: 17 Temperature: 1.150000 Total energy: -1200.897207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.897207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.567578 (E_RNA) where: Base-Base interactions energy: -852.745 where: short stacking energy: -341.238 Base-Backbone interact. energy: -2.953 local terms energy: -390.869124 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -94.821 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -96.838 Dist. restrs. and SS energy: 45.670 (S_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: 17 Temperature: 1.200000 Total energy: -1195.444427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.444427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.017139 (E_RNA) where: Base-Base interactions energy: -825.753 where: short stacking energy: -331.660 Base-Backbone interact. energy: -1.051 local terms energy: -412.213102 where: bonds (distance) C4'-P energy: -74.695 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -101.068 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -102.830 Dist. restrs. and SS energy: 43.573 (S_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: 17 Temperature: 1.250000 Total energy: -1149.179988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.179988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.184967 (E_RNA) where: Base-Base interactions energy: -824.061 where: short stacking energy: -333.870 Base-Backbone interact. energy: -1.010 local terms energy: -367.114231 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: 43.005 (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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -924.043292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.043292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.783093 (E_RNA) where: Base-Base interactions energy: -650.156 where: short stacking energy: -280.116 Base-Backbone interact. energy: -1.188 local terms energy: -348.438581 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -77.264 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -48.148 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 75.740 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -874.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.240748 (E_RNA) where: Base-Base interactions energy: -625.702 where: short stacking energy: -234.994 Base-Backbone interact. energy: -0.575 local terms energy: -304.964081 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -70.933 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -77.742 Dist. restrs. and SS energy: 56.786 (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: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1497.282877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.282877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.993027 (E_RNA) where: Base-Base interactions energy: -1068.819 where: short stacking energy: -424.453 Base-Backbone interact. energy: -0.757 local terms energy: -468.417480 where: bonds (distance) C4'-P energy: -97.108 bonds (distance) P-C4' energy: -90.853 flat angles C4'-P-C4' energy: -88.795 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -129.965 Dist. restrs. and SS energy: 40.710 (S_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: 18 Temperature: 0.950000 Total energy: -1391.370362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.370362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.167627 (E_RNA) where: Base-Base interactions energy: -951.863 where: short stacking energy: -396.758 Base-Backbone interact. energy: -2.332 local terms energy: -474.973403 where: bonds (distance) C4'-P energy: -88.025 bonds (distance) P-C4' energy: -95.165 flat angles C4'-P-C4' energy: -100.559 flat angles P-C4'-P energy: -66.337 tors. eta vs tors. theta energy: -124.887 Dist. restrs. and SS energy: 37.797 (S_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: 18 Temperature: 1.000000 Total energy: -1430.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.116769 (E_RNA) where: Base-Base interactions energy: -1013.582 where: short stacking energy: -420.935 Base-Backbone interact. energy: -0.404 local terms energy: -455.130577 where: bonds (distance) C4'-P energy: -86.552 bonds (distance) P-C4' energy: -83.568 flat angles C4'-P-C4' energy: -95.309 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -134.466 Dist. restrs. and SS energy: 39.036 (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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1334.884041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.884041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.861772 (E_RNA) where: Base-Base interactions energy: -919.010 where: short stacking energy: -386.953 Base-Backbone interact. energy: 1.991 local terms energy: -446.842719 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -67.774 flat angles C4'-P-C4' energy: -99.347 flat angles P-C4'-P energy: -74.501 tors. eta vs tors. theta energy: -124.625 Dist. restrs. and SS energy: 28.978 (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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1258.175808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.175808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.977573 (E_RNA) where: Base-Base interactions energy: -866.226 where: short stacking energy: -358.332 Base-Backbone interact. energy: -1.040 local terms energy: -424.711210 where: bonds (distance) C4'-P energy: -83.862 bonds (distance) P-C4' energy: -88.317 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -62.556 tors. eta vs tors. theta energy: -109.139 Dist. restrs. and SS energy: 33.802 (S_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: 18 Temperature: 1.150000 Total energy: -1165.356021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.356021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.394716 (E_RNA) where: Base-Base interactions energy: -815.991 where: short stacking energy: -330.345 Base-Backbone interact. energy: 0.831 local terms energy: -387.235167 where: bonds (distance) C4'-P energy: -70.781 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -80.388 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -101.592 Dist. restrs. and SS energy: 37.039 (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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1175.068578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.068578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.308362 (E_RNA) where: Base-Base interactions energy: -821.165 where: short stacking energy: -330.567 Base-Backbone interact. energy: -2.924 local terms energy: -385.219002 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: 34.240 (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: 18 Temperature: 1.250000 Total energy: -1152.362188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.362188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.024677 (E_RNA) where: Base-Base interactions energy: -814.727 where: short stacking energy: -325.082 Base-Backbone interact. energy: -1.355 local terms energy: -375.942621 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -86.790 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -105.792 Dist. restrs. and SS energy: 39.662 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -999.766700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.766700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.753179 (E_RNA) where: Base-Base interactions energy: -698.407 where: short stacking energy: -295.898 Base-Backbone interact. energy: -3.342 local terms energy: -339.003985 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 40.986 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -838.173361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.173361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.443485 (E_RNA) where: Base-Base interactions energy: -573.771 where: short stacking energy: -231.122 Base-Backbone interact. energy: -0.129 local terms energy: -329.542964 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -78.015 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 65.270 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1493.855672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.855672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.204930 (E_RNA) where: Base-Base interactions energy: -1071.774 where: short stacking energy: -424.738 Base-Backbone interact. energy: -1.164 local terms energy: -459.266975 where: bonds (distance) C4'-P energy: -88.395 bonds (distance) P-C4' energy: -84.003 flat angles C4'-P-C4' energy: -89.776 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -130.203 Dist. restrs. and SS energy: 38.349 (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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1451.980843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.980843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.809421 (E_RNA) where: Base-Base interactions energy: -1022.283 where: short stacking energy: -436.803 Base-Backbone interact. energy: -1.543 local terms energy: -471.982808 where: bonds (distance) C4'-P energy: -88.919 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -139.244 Dist. restrs. and SS energy: 43.829 (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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1385.077388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.077388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.745979 (E_RNA) where: Base-Base interactions energy: -963.077 where: short stacking energy: -396.299 Base-Backbone interact. energy: -0.856 local terms energy: -457.813354 where: bonds (distance) C4'-P energy: -91.795 bonds (distance) P-C4' energy: -80.404 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -131.685 Dist. restrs. and SS energy: 36.669 (S_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: -1371.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.100769 (E_RNA) where: Base-Base interactions energy: -963.674 where: short stacking energy: -397.934 Base-Backbone interact. energy: 0.667 local terms energy: -437.093885 where: bonds (distance) C4'-P energy: -69.262 bonds (distance) P-C4' energy: -69.790 flat angles C4'-P-C4' energy: -102.955 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -125.680 Dist. restrs. and SS energy: 28.456 (S_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: 19 Temperature: 1.100000 Total energy: -1288.630458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.630458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.994816 (E_RNA) where: Base-Base interactions energy: -889.781 where: short stacking energy: -364.961 Base-Backbone interact. energy: -0.738 local terms energy: -432.475062 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -87.677 flat angles C4'-P-C4' energy: -95.062 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -118.399 Dist. restrs. and SS energy: 34.364 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1207.822945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.822945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.589609 (E_RNA) where: Base-Base interactions energy: -860.642 where: short stacking energy: -360.126 Base-Backbone interact. energy: -0.932 local terms energy: -390.015342 where: bonds (distance) C4'-P energy: -84.095 bonds (distance) P-C4' energy: -82.048 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -115.243 Dist. restrs. and SS energy: 43.767 (S_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: 19 Temperature: 1.200000 Total energy: -1093.541564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.541564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.874426 (E_RNA) where: Base-Base interactions energy: -741.319 where: short stacking energy: -320.832 Base-Backbone interact. energy: -2.143 local terms energy: -390.412089 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -86.829 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -101.030 Dist. restrs. and SS energy: 40.333 (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: 19 Temperature: 1.250000 Total energy: -1157.032783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.032783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.954057 (E_RNA) where: Base-Base interactions energy: -801.401 where: short stacking energy: -321.059 Base-Backbone interact. energy: -1.319 local terms energy: -399.233471 where: bonds (distance) C4'-P energy: -78.048 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -91.987 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 44.921 (S_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: 19 Temperature: 1.300000 Total energy: -988.642487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.642487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.142480 (E_RNA) where: Base-Base interactions energy: -674.467 where: short stacking energy: -280.105 Base-Backbone interact. energy: -1.263 local terms energy: -361.412684 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -76.921 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -106.288 Dist. restrs. and SS energy: 48.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -874.578756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.929171 (E_RNA) where: Base-Base interactions energy: -617.213 where: short stacking energy: -243.635 Base-Backbone interact. energy: 3.729 local terms energy: -310.444873 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -76.175 Dist. restrs. and SS energy: 49.350 (S_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: 20 Temperature: 0.900000 Total energy: -1494.945487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.945487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.321864 (E_RNA) where: Base-Base interactions energy: -1049.293 where: short stacking energy: -432.989 Base-Backbone interact. energy: -2.241 local terms energy: -474.787641 where: bonds (distance) C4'-P energy: -86.319 bonds (distance) P-C4' energy: -87.998 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -76.951 tors. eta vs tors. theta energy: -132.106 Dist. restrs. and SS energy: 31.376 (S_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: 20 Temperature: 0.950000 Total energy: -1479.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.982866 (E_RNA) where: Base-Base interactions energy: -1060.164 where: short stacking energy: -418.371 Base-Backbone interact. energy: 0.403 local terms energy: -463.222067 where: bonds (distance) C4'-P energy: -81.581 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -103.530 flat angles P-C4'-P energy: -57.016 tors. eta vs tors. theta energy: -131.394 Dist. restrs. and SS energy: 43.539 (S_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: 20 Temperature: 1.000000 Total energy: -1391.116120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.116120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.158827 (E_RNA) where: Base-Base interactions energy: -957.572 where: short stacking energy: -393.991 Base-Backbone interact. energy: -0.640 local terms energy: -466.947327 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -92.757 flat angles C4'-P-C4' energy: -85.032 flat angles P-C4'-P energy: -77.609 tors. eta vs tors. theta energy: -132.725 Dist. restrs. and SS energy: 34.043 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1345.633765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.633765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.356038 (E_RNA) where: Base-Base interactions energy: -941.427 where: short stacking energy: -396.033 Base-Backbone interact. energy: -0.449 local terms energy: -440.479851 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -73.945 flat angles C4'-P-C4' energy: -95.980 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -127.419 Dist. restrs. and SS energy: 36.722 (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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1277.390003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.390003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.509612 (E_RNA) where: Base-Base interactions energy: -886.026 where: short stacking energy: -382.023 Base-Backbone interact. energy: 2.040 local terms energy: -427.524003 where: bonds (distance) C4'-P energy: -72.279 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -92.503 flat angles P-C4'-P energy: -60.082 tors. eta vs tors. theta energy: -119.005 Dist. restrs. and SS energy: 34.120 (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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1205.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.210339 (E_RNA) where: Base-Base interactions energy: -821.800 where: short stacking energy: -336.111 Base-Backbone interact. energy: 2.249 local terms energy: -426.659293 where: bonds (distance) C4'-P energy: -70.843 bonds (distance) P-C4' energy: -80.467 flat angles C4'-P-C4' energy: -93.787 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -116.807 Dist. restrs. and SS energy: 41.060 (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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1231.330338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.330338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.162756 (E_RNA) where: Base-Base interactions energy: -862.143 where: short stacking energy: -382.493 Base-Backbone interact. energy: -0.674 local terms energy: -403.345768 where: bonds (distance) C4'-P energy: -74.608 bonds (distance) P-C4' energy: -76.863 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -52.786 tors. eta vs tors. theta energy: -119.686 Dist. restrs. and SS energy: 34.832 (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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1037.620094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.620094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.074871 (E_RNA) where: Base-Base interactions energy: -713.389 where: short stacking energy: -297.794 Base-Backbone interact. energy: -1.919 local terms energy: -367.767208 where: bonds (distance) C4'-P energy: -81.081 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -100.620 Dist. restrs. and SS energy: 45.455 (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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1032.220188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.220188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.288076 (E_RNA) where: Base-Base interactions energy: -719.926 where: short stacking energy: -292.940 Base-Backbone interact. energy: -1.704 local terms energy: -361.658063 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -82.743 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -105.721 Dist. restrs. and SS energy: 51.068 (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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -830.808173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.808173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.188579 (E_RNA) where: Base-Base interactions energy: -577.690 where: short stacking energy: -259.945 Base-Backbone interact. energy: -0.218 local terms energy: -312.281156 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -62.303 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -69.666 Dist. restrs. and SS energy: 59.380 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1488.915127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.915127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.070278 (E_RNA) where: Base-Base interactions energy: -1036.803 where: short stacking energy: -426.100 Base-Backbone interact. energy: -0.370 local terms energy: -488.897037 where: bonds (distance) C4'-P energy: -97.301 bonds (distance) P-C4' energy: -86.097 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -67.870 tors. eta vs tors. theta energy: -140.710 Dist. restrs. and SS energy: 37.155 (S_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: 21 Temperature: 0.950000 Total energy: -1460.523469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.523469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.630162 (E_RNA) where: Base-Base interactions energy: -1059.380 where: short stacking energy: -421.162 Base-Backbone interact. energy: -2.242 local terms energy: -442.007722 where: bonds (distance) C4'-P energy: -83.445 bonds (distance) P-C4' energy: -87.226 flat angles C4'-P-C4' energy: -95.305 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -125.832 Dist. restrs. and SS energy: 43.107 (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: 21 Temperature: 1.000000 Total energy: -1434.279551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.279551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.767536 (E_RNA) where: Base-Base interactions energy: -1010.237 where: short stacking energy: -424.000 Base-Backbone interact. energy: -0.478 local terms energy: -452.052071 where: bonds (distance) C4'-P energy: -80.228 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -97.390 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -140.563 Dist. restrs. and SS energy: 28.488 (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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1354.310109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.310109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.723693 (E_RNA) where: Base-Base interactions energy: -935.932 where: short stacking energy: -387.318 Base-Backbone interact. energy: -1.127 local terms energy: -449.664679 where: bonds (distance) C4'-P energy: -86.018 bonds (distance) P-C4' energy: -88.902 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -128.114 Dist. restrs. and SS energy: 32.414 (S_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: 21 Temperature: 1.100000 Total energy: -1302.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.001209 (E_RNA) where: Base-Base interactions energy: -913.034 where: short stacking energy: -368.451 Base-Backbone interact. energy: 0.886 local terms energy: -428.852759 where: bonds (distance) C4'-P energy: -90.056 bonds (distance) P-C4' energy: -86.740 flat angles C4'-P-C4' energy: -82.168 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -123.111 Dist. restrs. and SS energy: 38.105 (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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1275.742125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.742125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.999915 (E_RNA) where: Base-Base interactions energy: -902.933 where: short stacking energy: -366.296 Base-Backbone interact. energy: -0.333 local terms energy: -412.734616 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -77.034 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -123.779 Dist. restrs. and SS energy: 40.258 (S_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: 21 Temperature: 1.200000 Total energy: -1148.188010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.188010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.530479 (E_RNA) where: Base-Base interactions energy: -801.998 where: short stacking energy: -315.268 Base-Backbone interact. energy: 1.771 local terms energy: -389.303646 where: bonds (distance) C4'-P energy: -74.448 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -113.426 Dist. restrs. and SS energy: 41.342 (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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1061.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.889739 (E_RNA) where: Base-Base interactions energy: -735.859 where: short stacking energy: -296.525 Base-Backbone interact. energy: -0.914 local terms energy: -367.117374 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -97.298 Dist. restrs. and SS energy: 42.516 (S_DIST_RNA) chem. 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: -1014.170419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.170419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.032176 (E_RNA) where: Base-Base interactions energy: -705.363 where: short stacking energy: -305.477 Base-Backbone interact. energy: -0.797 local terms energy: -355.872173 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -83.573 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -95.622 Dist. restrs. and SS energy: 47.862 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -841.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.547884 (E_RNA) where: Base-Base interactions energy: -564.030 where: short stacking energy: -232.678 Base-Backbone interact. energy: 2.653 local terms energy: -330.170850 where: bonds (distance) C4'-P energy: -74.409 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 50.348 (S_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: 22 Temperature: 0.900000 Total energy: -1484.476920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.476920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.718261 (E_RNA) where: Base-Base interactions energy: -1056.226 where: short stacking energy: -429.484 Base-Backbone interact. energy: 0.875 local terms energy: -472.366424 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -84.322 flat angles C4'-P-C4' energy: -100.055 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -137.140 Dist. restrs. and SS energy: 43.241 (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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1453.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.375616 (E_RNA) where: Base-Base interactions energy: -1039.025 where: short stacking energy: -417.148 Base-Backbone interact. energy: -1.608 local terms energy: -456.742798 where: bonds (distance) C4'-P energy: -92.864 bonds (distance) P-C4' energy: -87.881 flat angles C4'-P-C4' energy: -94.182 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -127.281 Dist. restrs. and SS energy: 43.990 (S_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: 22 Temperature: 1.000000 Total energy: -1430.374729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.374729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.411037 (E_RNA) where: Base-Base interactions energy: -985.213 where: short stacking energy: -407.405 Base-Backbone interact. energy: -0.385 local terms energy: -479.813557 where: bonds (distance) C4'-P energy: -97.179 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -92.210 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -139.326 Dist. restrs. and SS energy: 35.036 (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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1352.092342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.092342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.000203 (E_RNA) where: Base-Base interactions energy: -944.934 where: short stacking energy: -376.639 Base-Backbone interact. energy: 0.417 local terms energy: -442.482998 where: bonds (distance) C4'-P energy: -84.586 bonds (distance) P-C4' energy: -78.022 flat angles C4'-P-C4' energy: -89.781 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -134.571 Dist. restrs. and SS energy: 34.908 (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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1373.223114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.223114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.345222 (E_RNA) where: Base-Base interactions energy: -984.150 where: short stacking energy: -400.444 Base-Backbone interact. energy: 0.756 local terms energy: -430.951681 where: bonds (distance) C4'-P energy: -74.081 bonds (distance) P-C4' energy: -80.096 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -130.382 Dist. restrs. and SS energy: 41.122 (S_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: 22 Temperature: 1.150000 Total energy: -1271.878197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.878197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.506888 (E_RNA) where: Base-Base interactions energy: -893.440 where: short stacking energy: -343.112 Base-Backbone interact. energy: -0.509 local terms energy: -415.558062 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -91.196 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -120.335 Dist. restrs. and SS energy: 37.629 (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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1177.431184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.362680 (E_RNA) where: Base-Base interactions energy: -812.843 where: short stacking energy: -354.781 Base-Backbone interact. energy: -0.263 local terms energy: -404.256323 where: bonds (distance) C4'-P energy: -86.317 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 39.931 (S_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: 22 Temperature: 1.250000 Total energy: -1109.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.656154 (E_RNA) where: Base-Base interactions energy: -769.485 where: short stacking energy: -307.705 Base-Backbone interact. energy: -1.859 local terms energy: -384.311450 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -101.658 Dist. restrs. and SS energy: 45.694 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -948.217335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.217335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.027688 (E_RNA) where: Base-Base interactions energy: -691.393 where: short stacking energy: -266.015 Base-Backbone interact. energy: 0.096 local terms energy: -308.731145 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 51.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -873.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.338443 (E_RNA) where: Base-Base interactions energy: -566.401 where: short stacking energy: -243.799 Base-Backbone interact. energy: -1.284 local terms energy: -349.653013 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -78.996 flat angles C4'-P-C4' energy: -79.123 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 43.415 (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: 23 Temperature: 0.900000 Total energy: -1507.966389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.966389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.282893 (E_RNA) where: Base-Base interactions energy: -1074.260 where: short stacking energy: -441.855 Base-Backbone interact. energy: -1.980 local terms energy: -468.042152 where: bonds (distance) C4'-P energy: -94.890 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -99.033 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -128.383 Dist. restrs. and SS energy: 36.317 (S_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: 23 Temperature: 0.950000 Total energy: -1457.159643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.159643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.346823 (E_RNA) where: Base-Base interactions energy: -1049.558 where: short stacking energy: -437.484 Base-Backbone interact. energy: 0.366 local terms energy: -449.154915 where: bonds (distance) C4'-P energy: -91.559 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -89.893 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -127.727 Dist. restrs. and SS energy: 41.187 (S_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: 23 Temperature: 1.000000 Total energy: -1409.675342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.675342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.721288 (E_RNA) where: Base-Base interactions energy: -1002.525 where: short stacking energy: -400.911 Base-Backbone interact. energy: -1.647 local terms energy: -439.549446 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -86.215 flat angles C4'-P-C4' energy: -93.025 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -130.274 Dist. restrs. and SS energy: 34.046 (S_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: 23 Temperature: 1.050000 Total energy: -1356.181570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.181570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.728898 (E_RNA) where: Base-Base interactions energy: -940.953 where: short stacking energy: -392.593 Base-Backbone interact. energy: 2.002 local terms energy: -443.777627 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -81.126 flat angles C4'-P-C4' energy: -80.087 flat angles P-C4'-P energy: -69.897 tors. eta vs tors. theta energy: -128.054 Dist. restrs. and SS energy: 26.547 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1357.712559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.712559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.879229 (E_RNA) where: Base-Base interactions energy: -947.594 where: short stacking energy: -399.085 Base-Backbone interact. energy: -0.605 local terms energy: -443.679995 where: bonds (distance) C4'-P energy: -73.733 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -91.361 flat angles P-C4'-P energy: -64.353 tors. eta vs tors. theta energy: -136.409 Dist. restrs. and SS energy: 34.167 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1267.204288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.204288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.724788 (E_RNA) where: Base-Base interactions energy: -899.166 where: short stacking energy: -371.519 Base-Backbone interact. energy: -0.969 local terms energy: -399.589874 where: bonds (distance) C4'-P energy: -72.772 bonds (distance) P-C4' energy: -71.065 flat angles C4'-P-C4' energy: -82.609 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -122.510 Dist. restrs. and SS energy: 32.521 (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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1180.359039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.359039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.797750 (E_RNA) where: Base-Base interactions energy: -825.458 where: short stacking energy: -346.055 Base-Backbone interact. energy: 0.211 local terms energy: -397.550490 where: bonds (distance) C4'-P energy: -74.867 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -91.648 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -113.647 Dist. restrs. and SS energy: 42.439 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1066.459899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.459899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.067369 (E_RNA) where: Base-Base interactions energy: -737.678 where: short stacking energy: -278.414 Base-Backbone interact. energy: -0.700 local terms energy: -375.690166 where: bonds (distance) C4'-P energy: -82.878 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: 47.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -955.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.022608 (E_RNA) where: Base-Base interactions energy: -661.264 where: short stacking energy: -263.744 Base-Backbone interact. energy: -0.016 local terms energy: -353.742330 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -49.414 tors. eta vs tors. theta energy: -90.232 Dist. restrs. and SS energy: 59.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -862.523517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.523517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.834240 (E_RNA) where: Base-Base interactions energy: -562.112 where: short stacking energy: -229.659 Base-Backbone interact. energy: 0.113 local terms energy: -347.835512 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -84.316 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 47.311 (S_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: 24 Temperature: 0.900000 Total energy: -1486.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.962071 (E_RNA) where: Base-Base interactions energy: -1089.286 where: short stacking energy: -440.210 Base-Backbone interact. energy: -0.961 local terms energy: -443.715129 where: bonds (distance) C4'-P energy: -83.652 bonds (distance) P-C4' energy: -86.025 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -61.797 tors. eta vs tors. theta energy: -132.724 Dist. restrs. and SS energy: 47.820 (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: 24 Temperature: 0.950000 Total energy: -1477.330873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.330873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.483756 (E_RNA) where: Base-Base interactions energy: -1039.261 where: short stacking energy: -432.085 Base-Backbone interact. energy: -0.901 local terms energy: -474.321623 where: bonds (distance) C4'-P energy: -92.169 bonds (distance) P-C4' energy: -88.881 flat angles C4'-P-C4' energy: -94.076 flat angles P-C4'-P energy: -67.804 tors. eta vs tors. theta energy: -131.391 Dist. restrs. and SS energy: 37.153 (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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1399.221256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.221256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.761119 (E_RNA) where: Base-Base interactions energy: -977.365 where: short stacking energy: -418.848 Base-Backbone interact. energy: 1.740 local terms energy: -461.136190 where: bonds (distance) C4'-P energy: -81.042 bonds (distance) P-C4' energy: -90.150 flat angles C4'-P-C4' energy: -89.907 flat angles P-C4'-P energy: -60.866 tors. eta vs tors. theta energy: -139.171 Dist. restrs. and SS energy: 37.540 (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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1387.408802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.408802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.671995 (E_RNA) where: Base-Base interactions energy: -971.363 where: short stacking energy: -413.906 Base-Backbone interact. energy: -0.324 local terms energy: -447.984336 where: bonds (distance) C4'-P energy: -92.434 bonds (distance) P-C4' energy: -73.753 flat angles C4'-P-C4' energy: -93.964 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -129.664 Dist. restrs. and SS energy: 32.263 (S_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: 24 Temperature: 1.100000 Total energy: -1336.005615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.005615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.103867 (E_RNA) where: Base-Base interactions energy: -933.715 where: short stacking energy: -385.639 Base-Backbone interact. energy: -0.924 local terms energy: -440.465084 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -88.284 flat angles C4'-P-C4' energy: -86.839 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -136.586 Dist. restrs. and SS energy: 39.098 (S_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: 24 Temperature: 1.150000 Total energy: -1264.905047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.905047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.710250 (E_RNA) where: Base-Base interactions energy: -885.846 where: short stacking energy: -369.248 Base-Backbone interact. energy: -2.444 local terms energy: -412.419742 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -100.774 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -117.061 Dist. restrs. and SS energy: 35.805 (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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1161.074645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.074645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.851654 (E_RNA) where: Base-Base interactions energy: -806.540 where: short stacking energy: -331.638 Base-Backbone interact. energy: -0.680 local terms energy: -392.631323 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -78.796 flat angles P-C4'-P energy: -53.976 tors. eta vs tors. theta energy: -105.479 Dist. restrs. and SS energy: 38.777 (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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1122.545515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.545515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.143671 (E_RNA) where: Base-Base interactions energy: -767.792 where: short stacking energy: -305.484 Base-Backbone interact. energy: -1.957 local terms energy: -403.394366 where: bonds (distance) C4'-P energy: -82.334 bonds (distance) P-C4' energy: -76.754 flat angles C4'-P-C4' energy: -79.765 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -109.885 Dist. restrs. and SS energy: 50.598 (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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -981.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.421056 (E_RNA) where: Base-Base interactions energy: -696.219 where: short stacking energy: -266.930 Base-Backbone interact. energy: -2.223 local terms energy: -324.978890 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: 41.877 (S_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: -883.855138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.855138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.420543 (E_RNA) where: Base-Base interactions energy: -597.274 where: short stacking energy: -240.196 Base-Backbone interact. energy: -1.745 local terms energy: -337.401909 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -79.912 Dist. restrs. and SS energy: 52.565 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1516.767738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.767738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.607186 (E_RNA) where: Base-Base interactions energy: -1098.886 where: short stacking energy: -445.188 Base-Backbone interact. energy: -1.314 local terms energy: -462.406748 where: bonds (distance) C4'-P energy: -90.780 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -100.960 flat angles P-C4'-P energy: -62.090 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: 45.839 (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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1479.424418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.424418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.227606 (E_RNA) where: Base-Base interactions energy: -1021.724 where: short stacking energy: -426.222 Base-Backbone interact. energy: -0.730 local terms energy: -492.772812 where: bonds (distance) C4'-P energy: -95.267 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -103.362 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -139.339 Dist. restrs. and SS energy: 35.803 (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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1428.049859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.049859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.376815 (E_RNA) where: Base-Base interactions energy: -996.621 where: short stacking energy: -416.645 Base-Backbone interact. energy: -1.812 local terms energy: -466.943826 where: bonds (distance) C4'-P energy: -86.578 bonds (distance) P-C4' energy: -89.918 flat angles C4'-P-C4' energy: -88.927 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -129.125 Dist. restrs. and SS energy: 37.327 (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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1376.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.201738 (E_RNA) where: Base-Base interactions energy: -967.873 where: short stacking energy: -395.577 Base-Backbone interact. energy: -1.480 local terms energy: -445.849132 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -86.422 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -125.288 Dist. restrs. and SS energy: 38.724 (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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1351.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.538899 (E_RNA) where: Base-Base interactions energy: -955.410 where: short stacking energy: -412.615 Base-Backbone interact. energy: -1.358 local terms energy: -437.770810 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -125.453 Dist. restrs. and SS energy: 42.702 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1253.724595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.724595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.352492 (E_RNA) where: Base-Base interactions energy: -890.786 where: short stacking energy: -340.847 Base-Backbone interact. energy: 4.662 local terms energy: -400.229344 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -101.257 Dist. restrs. and SS energy: 32.628 (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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1193.106975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.106975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.617482 (E_RNA) where: Base-Base interactions energy: -823.332 where: short stacking energy: -367.084 Base-Backbone interact. energy: -0.392 local terms energy: -412.892959 where: bonds (distance) C4'-P energy: -76.330 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -121.440 Dist. restrs. and SS energy: 43.511 (S_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: 25 Temperature: 1.250000 Total energy: -1130.152013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.152013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.877353 (E_RNA) where: Base-Base interactions energy: -789.957 where: short stacking energy: -319.070 Base-Backbone interact. energy: -0.731 local terms energy: -387.188467 where: bonds (distance) C4'-P energy: -78.036 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -101.152 Dist. restrs. and SS energy: 47.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -923.657954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.972430 (E_RNA) where: Base-Base interactions energy: -653.628 where: short stacking energy: -262.199 Base-Backbone interact. energy: -1.022 local terms energy: -318.322206 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 49.314 (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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -868.523017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.523017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.009448 (E_RNA) where: Base-Base interactions energy: -579.404 where: short stacking energy: -248.769 Base-Backbone interact. energy: 0.842 local terms energy: -345.447596 where: bonds (distance) C4'-P energy: -88.435 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 55.486 (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: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1505.260451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.260451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.572811 (E_RNA) where: Base-Base interactions energy: -1064.576 where: short stacking energy: -420.511 Base-Backbone interact. energy: -2.161 local terms energy: -479.835897 where: bonds (distance) C4'-P energy: -90.262 bonds (distance) P-C4' energy: -90.516 flat angles C4'-P-C4' energy: -95.373 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -131.085 Dist. restrs. and SS energy: 41.312 (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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1460.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.325151 (E_RNA) where: Base-Base interactions energy: -1037.279 where: short stacking energy: -436.472 Base-Backbone interact. energy: -1.980 local terms energy: -463.065713 where: bonds (distance) C4'-P energy: -78.913 bonds (distance) P-C4' energy: -87.224 flat angles C4'-P-C4' energy: -103.555 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -135.184 Dist. restrs. and SS energy: 42.146 (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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1450.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.885433 (E_RNA) where: Base-Base interactions energy: -1001.511 where: short stacking energy: -404.798 Base-Backbone interact. energy: -1.680 local terms energy: -477.694290 where: bonds (distance) C4'-P energy: -82.945 bonds (distance) P-C4' energy: -93.048 flat angles C4'-P-C4' energy: -96.388 flat angles P-C4'-P energy: -68.357 tors. eta vs tors. theta energy: -136.955 Dist. restrs. and SS energy: 30.658 (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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1401.094258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.094258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.614315 (E_RNA) where: Base-Base interactions energy: -965.281 where: short stacking energy: -397.005 Base-Backbone interact. energy: -2.129 local terms energy: -470.203393 where: bonds (distance) C4'-P energy: -88.025 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -100.806 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -134.587 Dist. restrs. and SS energy: 36.520 (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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1369.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.333821 (E_RNA) where: Base-Base interactions energy: -949.214 where: short stacking energy: -410.957 Base-Backbone interact. energy: -1.725 local terms energy: -451.394543 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -88.159 flat angles C4'-P-C4' energy: -98.501 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 32.391 (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: 26 Temperature: 1.150000 Total energy: -1279.946456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.946456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.954355 (E_RNA) where: Base-Base interactions energy: -896.915 where: short stacking energy: -365.161 Base-Backbone interact. energy: -1.192 local terms energy: -414.847775 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -118.416 Dist. restrs. and SS energy: 33.008 (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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1217.172539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.172539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.899004 (E_RNA) where: Base-Base interactions energy: -857.524 where: short stacking energy: -367.067 Base-Backbone interact. energy: -1.761 local terms energy: -394.613091 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -126.559 Dist. restrs. and SS energy: 36.726 (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: 26 Temperature: 1.250000 Total energy: -1151.462487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.462487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.614613 (E_RNA) where: Base-Base interactions energy: -809.112 where: short stacking energy: -321.687 Base-Backbone interact. energy: -1.098 local terms energy: -379.405023 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -80.377 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -106.306 Dist. restrs. and SS energy: 38.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1011.864393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.864393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.767223 (E_RNA) where: Base-Base interactions energy: -698.275 where: short stacking energy: -269.976 Base-Backbone interact. energy: -1.343 local terms energy: -358.149207 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -74.962 flat angles P-C4'-P energy: -52.558 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: 45.903 (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: 26 Temperature: 1.350000 Total energy: -853.564926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.564926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.591922 (E_RNA) where: Base-Base interactions energy: -570.322 where: short stacking energy: -238.156 Base-Backbone interact. energy: -1.294 local terms energy: -334.975413 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 53.027 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1498.932000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.932000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.163891 (E_RNA) where: Base-Base interactions energy: -1063.641 where: short stacking energy: -419.224 Base-Backbone interact. energy: -1.168 local terms energy: -476.355258 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -97.308 flat angles C4'-P-C4' energy: -96.917 flat angles P-C4'-P energy: -73.918 tors. eta vs tors. theta energy: -128.709 Dist. restrs. and SS energy: 42.232 (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: 27 Temperature: 0.950000 Total energy: -1481.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.748702 (E_RNA) where: Base-Base interactions energy: -1015.972 where: short stacking energy: -430.827 Base-Backbone interact. energy: -0.520 local terms energy: -503.256360 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -106.725 flat angles C4'-P-C4' energy: -98.896 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -145.930 Dist. restrs. and SS energy: 37.999 (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: 27 Temperature: 1.000000 Total energy: -1440.972655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.972655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.722069 (E_RNA) where: Base-Base interactions energy: -1013.937 where: short stacking energy: -435.804 Base-Backbone interact. energy: -1.805 local terms energy: -463.980529 where: bonds (distance) C4'-P energy: -87.809 bonds (distance) P-C4' energy: -90.996 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -144.497 Dist. restrs. and SS energy: 38.749 (S_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: 27 Temperature: 1.050000 Total energy: -1369.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.956726 (E_RNA) where: Base-Base interactions energy: -957.225 where: short stacking energy: -408.387 Base-Backbone interact. energy: -1.081 local terms energy: -446.650202 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -136.239 Dist. restrs. and SS energy: 35.281 (S_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: 27 Temperature: 1.100000 Total energy: -1369.266996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.266996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.900256 (E_RNA) where: Base-Base interactions energy: -980.801 where: short stacking energy: -410.863 Base-Backbone interact. energy: -0.608 local terms energy: -427.490790 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -92.840 flat angles P-C4'-P energy: -56.917 tors. eta vs tors. theta energy: -129.325 Dist. restrs. and SS energy: 39.633 (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: 27 Temperature: 1.150000 Total energy: -1291.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.793369 (E_RNA) where: Base-Base interactions energy: -913.073 where: short stacking energy: -381.219 Base-Backbone interact. energy: -2.165 local terms energy: -409.555130 where: bonds (distance) C4'-P energy: -80.383 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -92.468 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: 33.248 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1248.505352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.505352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.013456 (E_RNA) where: Base-Base interactions energy: -874.220 where: short stacking energy: -390.001 Base-Backbone interact. energy: -0.519 local terms energy: -414.275224 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -92.740 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -129.540 Dist. restrs. and SS energy: 40.508 (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: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1139.501750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.501750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.927678 (E_RNA) where: Base-Base interactions energy: -811.431 where: short stacking energy: -335.592 Base-Backbone interact. energy: 0.778 local terms energy: -372.275164 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -49.422 tors. eta vs tors. theta energy: -104.968 Dist. restrs. and SS energy: 43.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -999.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.253774 (E_RNA) where: Base-Base interactions energy: -688.653 where: short stacking energy: -267.667 Base-Backbone interact. energy: -4.953 local terms energy: -348.647391 where: bonds (distance) C4'-P energy: -71.019 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -89.350 Dist. restrs. and SS energy: 42.885 (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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -877.225937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.225937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.828882 (E_RNA) where: Base-Base interactions energy: -593.232 where: short stacking energy: -238.068 Base-Backbone interact. energy: 11.545 local terms energy: -355.142109 where: bonds (distance) C4'-P energy: -79.655 bonds (distance) P-C4' energy: -86.497 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 59.603 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1528.042519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.851435 (E_RNA) where: Base-Base interactions energy: -1066.303 where: short stacking energy: -448.630 Base-Backbone interact. energy: 0.228 local terms energy: -496.776723 where: bonds (distance) C4'-P energy: -89.565 bonds (distance) P-C4' energy: -98.258 flat angles C4'-P-C4' energy: -107.927 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -146.339 Dist. restrs. and SS energy: 34.809 (S_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: 28 Temperature: 0.950000 Total energy: -1461.919690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.919690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.034854 (E_RNA) where: Base-Base interactions energy: -1038.053 where: short stacking energy: -424.778 Base-Backbone interact. energy: -0.755 local terms energy: -467.227131 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -94.039 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -71.767 tors. eta vs tors. theta energy: -131.531 Dist. restrs. and SS energy: 44.115 (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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1429.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.595738 (E_RNA) where: Base-Base interactions energy: -1017.678 where: short stacking energy: -395.022 Base-Backbone interact. energy: -1.676 local terms energy: -448.240986 where: bonds (distance) C4'-P energy: -77.678 bonds (distance) P-C4' energy: -90.181 flat angles C4'-P-C4' energy: -99.177 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -129.934 Dist. restrs. and SS energy: 38.041 (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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1384.668010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.668010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.257631 (E_RNA) where: Base-Base interactions energy: -951.620 where: short stacking energy: -409.927 Base-Backbone interact. energy: -0.642 local terms energy: -468.995707 where: bonds (distance) C4'-P energy: -78.918 bonds (distance) P-C4' energy: -100.322 flat angles C4'-P-C4' energy: -102.296 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -130.165 Dist. restrs. and SS energy: 36.590 (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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1299.104315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.104315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.123305 (E_RNA) where: Base-Base interactions energy: -921.376 where: short stacking energy: -389.328 Base-Backbone interact. energy: -2.117 local terms energy: -402.631051 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -76.596 flat angles C4'-P-C4' energy: -93.253 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -119.489 Dist. restrs. and SS energy: 27.019 (S_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: 28 Temperature: 1.150000 Total energy: -1367.843952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.843952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.105894 (E_RNA) where: Base-Base interactions energy: -959.897 where: short stacking energy: -395.055 Base-Backbone interact. energy: -2.056 local terms energy: -438.152954 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -98.817 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -134.027 Dist. restrs. and SS energy: 32.262 (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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1257.467932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.467932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.180800 (E_RNA) where: Base-Base interactions energy: -882.142 where: short stacking energy: -363.532 Base-Backbone interact. energy: -0.632 local terms energy: -407.407092 where: bonds (distance) C4'-P energy: -72.273 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -88.409 flat angles P-C4'-P energy: -56.911 tors. eta vs tors. theta energy: -125.392 Dist. restrs. and SS energy: 32.713 (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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1151.522473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.522473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.993903 (E_RNA) where: Base-Base interactions energy: -813.647 where: short stacking energy: -327.037 Base-Backbone interact. energy: -1.013 local terms energy: -377.334231 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -83.631 flat angles C4'-P-C4' energy: -91.910 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -109.171 Dist. restrs. and SS energy: 40.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1049.722301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.722301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.411602 (E_RNA) where: Base-Base interactions energy: -753.863 where: short stacking energy: -281.539 Base-Backbone interact. energy: -1.649 local terms energy: -336.898874 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -92.203 Dist. restrs. and SS energy: 42.689 (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: 28 Temperature: 1.350000 Total energy: -888.543699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.543699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.595019 (E_RNA) where: Base-Base interactions energy: -602.547 where: short stacking energy: -248.446 Base-Backbone interact. energy: -0.661 local terms energy: -338.386645 where: bonds (distance) C4'-P energy: -74.954 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -82.040 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -77.163 Dist. restrs. and SS energy: 53.051 (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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1535.152686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.152686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.867182 (E_RNA) where: Base-Base interactions energy: -1055.348 where: short stacking energy: -448.258 Base-Backbone interact. energy: -0.214 local terms energy: -509.304971 where: bonds (distance) C4'-P energy: -93.017 bonds (distance) P-C4' energy: -94.560 flat angles C4'-P-C4' energy: -103.070 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -148.497 Dist. restrs. and SS energy: 29.714 (S_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: 29 Temperature: 0.950000 Total energy: -1450.649999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.649999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.279618 (E_RNA) where: Base-Base interactions energy: -1040.800 where: short stacking energy: -420.754 Base-Backbone interact. energy: -1.490 local terms energy: -453.989886 where: bonds (distance) C4'-P energy: -80.971 bonds (distance) P-C4' energy: -88.485 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -63.950 tors. eta vs tors. theta energy: -126.156 Dist. restrs. and SS energy: 45.630 (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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1439.844763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.844763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.872370 (E_RNA) where: Base-Base interactions energy: -1024.856 where: short stacking energy: -397.779 Base-Backbone interact. energy: -0.915 local terms energy: -447.100824 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -133.201 Dist. restrs. and SS energy: 33.028 (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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1403.007150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.007150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.351952 (E_RNA) where: Base-Base interactions energy: -997.938 where: short stacking energy: -430.609 Base-Backbone interact. energy: -2.570 local terms energy: -435.843707 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -84.213 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -55.943 tors. eta vs tors. theta energy: -134.272 Dist. restrs. and SS energy: 33.345 (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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1307.160365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.160365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.450375 (E_RNA) where: Base-Base interactions energy: -939.618 where: short stacking energy: -381.140 Base-Backbone interact. energy: -1.207 local terms energy: -406.626019 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -74.750 flat angles C4'-P-C4' energy: -86.926 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -113.410 Dist. restrs. and SS energy: 40.290 (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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1332.502117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.502117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.652500 (E_RNA) where: Base-Base interactions energy: -951.425 where: short stacking energy: -387.524 Base-Backbone interact. energy: -1.358 local terms energy: -416.869038 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -129.105 Dist. restrs. and SS energy: 37.150 (S_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: 29 Temperature: 1.200000 Total energy: -1236.826610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.785752 (E_RNA) where: Base-Base interactions energy: -859.181 where: short stacking energy: -379.099 Base-Backbone interact. energy: -1.080 local terms energy: -410.524463 where: bonds (distance) C4'-P energy: -85.030 bonds (distance) P-C4' energy: -90.474 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -124.173 Dist. restrs. and SS energy: 33.959 (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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1121.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.126747 (E_RNA) where: Base-Base interactions energy: -812.049 where: short stacking energy: -328.123 Base-Backbone interact. energy: -1.526 local terms energy: -353.552284 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -45.139 tors. eta vs tors. theta energy: -105.950 Dist. restrs. and SS energy: 45.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -993.369653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.369653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.732770 (E_RNA) where: Base-Base interactions energy: -676.721 where: short stacking energy: -267.236 Base-Backbone interact. energy: -2.210 local terms energy: -358.801664 where: bonds (distance) C4'-P energy: -73.831 bonds (distance) P-C4' energy: -74.723 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -90.011 Dist. restrs. and SS energy: 44.363 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -933.773905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.773905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.290351 (E_RNA) where: Base-Base interactions energy: -678.631 where: short stacking energy: -278.422 Base-Backbone interact. energy: -4.085 local terms energy: -307.574644 where: bonds (distance) C4'-P energy: -67.093 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 56.516 (S_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: 30 Temperature: 0.900000 Total energy: -1502.406050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.406050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.557061 (E_RNA) where: Base-Base interactions energy: -1050.843 where: short stacking energy: -435.986 Base-Backbone interact. energy: -1.170 local terms energy: -478.543375 where: bonds (distance) C4'-P energy: -86.567 bonds (distance) P-C4' energy: -89.573 flat angles C4'-P-C4' energy: -90.858 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -137.680 Dist. restrs. and SS energy: 28.151 (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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1463.634750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.634750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.604522 (E_RNA) where: Base-Base interactions energy: -1041.225 where: short stacking energy: -421.441 Base-Backbone interact. energy: -0.648 local terms energy: -466.731288 where: bonds (distance) C4'-P energy: -91.842 bonds (distance) P-C4' energy: -94.459 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -131.956 Dist. restrs. and SS energy: 44.970 (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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1481.332947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.332947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.839033 (E_RNA) where: Base-Base interactions energy: -1060.073 where: short stacking energy: -424.417 Base-Backbone interact. energy: -1.016 local terms energy: -454.750692 where: bonds (distance) C4'-P energy: -86.560 bonds (distance) P-C4' energy: -84.908 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -134.181 Dist. restrs. and SS energy: 34.506 (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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1402.795106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.795106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.355211 (E_RNA) where: Base-Base interactions energy: -977.991 where: short stacking energy: -445.417 Base-Backbone interact. energy: -0.355 local terms energy: -461.009447 where: bonds (distance) C4'-P energy: -83.747 bonds (distance) P-C4' energy: -85.765 flat angles C4'-P-C4' energy: -93.265 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -148.410 Dist. restrs. and SS energy: 36.560 (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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1382.254587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.254587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.046199 (E_RNA) where: Base-Base interactions energy: -967.312 where: short stacking energy: -403.520 Base-Backbone interact. energy: -0.079 local terms energy: -449.655628 where: bonds (distance) C4'-P energy: -84.688 bonds (distance) P-C4' energy: -83.314 flat angles C4'-P-C4' energy: -92.421 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -132.917 Dist. restrs. and SS energy: 34.792 (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: 30 Temperature: 1.150000 Total energy: -1284.845383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.845383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.387199 (E_RNA) where: Base-Base interactions energy: -898.167 where: short stacking energy: -389.254 Base-Backbone interact. energy: -2.589 local terms energy: -417.631016 where: bonds (distance) C4'-P energy: -80.163 bonds (distance) P-C4' energy: -80.810 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -122.806 Dist. restrs. and SS energy: 33.542 (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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1214.055514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.055514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.788697 (E_RNA) where: Base-Base interactions energy: -858.716 where: short stacking energy: -369.790 Base-Backbone interact. energy: -0.170 local terms energy: -388.902245 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -82.960 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -120.790 Dist. restrs. and SS energy: 33.733 (S_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: 30 Temperature: 1.250000 Total energy: -1129.895884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.895884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.045942 (E_RNA) where: Base-Base interactions energy: -795.103 where: short stacking energy: -318.785 Base-Backbone interact. energy: 2.837 local terms energy: -382.780195 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -76.647 flat angles C4'-P-C4' energy: -86.793 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 45.150 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1065.834731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.834731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.103046 (E_RNA) where: Base-Base interactions energy: -774.096 where: short stacking energy: -302.737 Base-Backbone interact. energy: 0.749 local terms energy: -339.756106 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -77.468 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: 47.268 (S_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: 30 Temperature: 1.350000 Total energy: -917.187182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.257082 (E_RNA) where: Base-Base interactions energy: -647.226 where: short stacking energy: -254.270 Base-Backbone interact. energy: 1.239 local terms energy: -318.270327 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -77.761 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: 47.070 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1514.740831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.846721 (E_RNA) where: Base-Base interactions energy: -1050.717 where: short stacking energy: -434.258 Base-Backbone interact. energy: -2.936 local terms energy: -489.194206 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -101.651 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -139.618 Dist. restrs. and SS energy: 28.106 (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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1455.157866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.157866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.220434 (E_RNA) where: Base-Base interactions energy: -1056.117 where: short stacking energy: -416.013 Base-Backbone interact. energy: 2.220 local terms energy: -446.323781 where: bonds (distance) C4'-P energy: -85.149 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -92.803 flat angles P-C4'-P energy: -59.911 tors. eta vs tors. theta energy: -120.624 Dist. restrs. and SS energy: 45.063 (S_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: 31 Temperature: 1.000000 Total energy: -1443.968321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.968321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.379531 (E_RNA) where: Base-Base interactions energy: -1030.744 where: short stacking energy: -420.411 Base-Backbone interact. energy: -1.643 local terms energy: -445.993155 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -80.282 flat angles C4'-P-C4' energy: -95.638 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -133.169 Dist. restrs. and SS energy: 34.411 (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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1419.717362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.717362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.717570 (E_RNA) where: Base-Base interactions energy: -1011.177 where: short stacking energy: -443.365 Base-Backbone interact. energy: -2.140 local terms energy: -439.400523 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -70.796 tors. eta vs tors. theta energy: -144.084 Dist. restrs. and SS energy: 33.000 (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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1395.691713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.691713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.012234 (E_RNA) where: Base-Base interactions energy: -975.585 where: short stacking energy: -415.958 Base-Backbone interact. energy: -1.083 local terms energy: -455.344277 where: bonds (distance) C4'-P energy: -80.254 bonds (distance) P-C4' energy: -83.679 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -65.304 tors. eta vs tors. theta energy: -134.222 Dist. restrs. and SS energy: 36.321 (S_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: 31 Temperature: 1.150000 Total energy: -1272.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.528665 (E_RNA) where: Base-Base interactions energy: -885.054 where: short stacking energy: -370.182 Base-Backbone interact. energy: -1.882 local terms energy: -421.592312 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -80.189 flat angles C4'-P-C4' energy: -97.912 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -122.523 Dist. restrs. and SS energy: 35.608 (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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1256.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.359724 (E_RNA) where: Base-Base interactions energy: -892.671 where: short stacking energy: -364.000 Base-Backbone interact. energy: -1.632 local terms energy: -400.056839 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -78.777 flat angles C4'-P-C4' energy: -79.502 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -116.587 Dist. restrs. and SS energy: 37.431 (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: 31 Temperature: 1.250000 Total energy: -1126.993549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.993549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.865743 (E_RNA) where: Base-Base interactions energy: -788.735 where: short stacking energy: -336.077 Base-Backbone interact. energy: -1.504 local terms energy: -380.626306 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -86.144 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -104.841 Dist. restrs. and SS energy: 43.872 (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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1071.228725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.228725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.759455 (E_RNA) where: Base-Base interactions energy: -772.971 where: short stacking energy: -314.191 Base-Backbone interact. energy: 1.692 local terms energy: -343.480808 where: bonds (distance) C4'-P energy: -64.831 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -77.219 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -91.649 Dist. restrs. and SS energy: 43.531 (S_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: 31 Temperature: 1.350000 Total energy: -905.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.891085 (E_RNA) where: Base-Base interactions energy: -661.444 where: short stacking energy: -255.932 Base-Backbone interact. energy: -0.840 local terms energy: -306.607569 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -75.503 Dist. restrs. and SS energy: 63.361 (S_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: 32 Temperature: 0.900000 Total energy: -1525.370399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.370399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.961154 (E_RNA) where: Base-Base interactions energy: -1055.807 where: short stacking energy: -431.354 Base-Backbone interact. energy: -1.697 local terms energy: -500.457104 where: bonds (distance) C4'-P energy: -88.026 bonds (distance) P-C4' energy: -99.798 flat angles C4'-P-C4' energy: -106.361 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -144.667 Dist. restrs. and SS energy: 32.591 (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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1433.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.301050 (E_RNA) where: Base-Base interactions energy: -1041.968 where: short stacking energy: -412.986 Base-Backbone interact. energy: 0.516 local terms energy: -434.848657 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -87.059 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -68.791 tors. eta vs tors. theta energy: -119.202 Dist. restrs. and SS energy: 42.695 (S_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: 32 Temperature: 1.000000 Total energy: -1444.142785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.142785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.186032 (E_RNA) where: Base-Base interactions energy: -1041.599 where: short stacking energy: -420.061 Base-Backbone interact. energy: -0.253 local terms energy: -440.333610 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -76.678 flat angles C4'-P-C4' energy: -89.738 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -130.221 Dist. restrs. and SS energy: 38.043 (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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1422.170424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.170424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.525768 (E_RNA) where: Base-Base interactions energy: -989.328 where: short stacking energy: -395.772 Base-Backbone interact. energy: -2.291 local terms energy: -467.906977 where: bonds (distance) C4'-P energy: -82.683 bonds (distance) P-C4' energy: -89.356 flat angles C4'-P-C4' energy: -96.611 flat angles P-C4'-P energy: -72.577 tors. eta vs tors. theta energy: -126.680 Dist. restrs. and SS energy: 37.355 (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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1380.681979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.681979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.509824 (E_RNA) where: Base-Base interactions energy: -970.780 where: short stacking energy: -410.432 Base-Backbone interact. energy: -1.678 local terms energy: -439.051865 where: bonds (distance) C4'-P energy: -84.809 bonds (distance) P-C4' energy: -80.090 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -134.736 Dist. restrs. and SS energy: 30.828 (S_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: 32 Temperature: 1.150000 Total energy: -1326.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.053228 (E_RNA) where: Base-Base interactions energy: -939.121 where: short stacking energy: -392.074 Base-Backbone interact. energy: 0.624 local terms energy: -426.557026 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -94.383 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 38.122 (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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1216.530008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.530008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.437998 (E_RNA) where: Base-Base interactions energy: -869.793 where: short stacking energy: -366.570 Base-Backbone interact. energy: -1.209 local terms energy: -388.435739 where: bonds (distance) C4'-P energy: -69.953 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -115.942 Dist. restrs. and SS energy: 42.908 (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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1168.557959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.557959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.323381 (E_RNA) where: Base-Base interactions energy: -832.099 where: short stacking energy: -336.815 Base-Backbone interact. energy: 4.446 local terms energy: -391.670104 where: bonds (distance) C4'-P energy: -75.140 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -83.940 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -117.812 Dist. restrs. and SS energy: 50.765 (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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1035.666305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.666305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.619881 (E_RNA) where: Base-Base interactions energy: -723.969 where: short stacking energy: -286.682 Base-Backbone interact. energy: 5.214 local terms energy: -361.864639 where: bonds (distance) C4'-P energy: -74.111 bonds (distance) P-C4' energy: -83.160 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -89.387 Dist. restrs. and SS energy: 44.954 (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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -956.577893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.577893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.653092 (E_RNA) where: Base-Base interactions energy: -656.783 where: short stacking energy: -251.730 Base-Backbone interact. energy: -0.540 local terms energy: -358.330369 where: bonds (distance) C4'-P energy: -82.211 bonds (distance) P-C4' energy: -86.181 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 59.075 (S_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: 33 Temperature: 0.900000 Total energy: -1508.444950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.444950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.532180 (E_RNA) where: Base-Base interactions energy: -1037.948 where: short stacking energy: -434.855 Base-Backbone interact. energy: -0.300 local terms energy: -500.284077 where: bonds (distance) C4'-P energy: -93.270 bonds (distance) P-C4' energy: -84.168 flat angles C4'-P-C4' energy: -101.628 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -146.937 Dist. restrs. and SS energy: 30.087 (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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1503.180005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.180005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.480342 (E_RNA) where: Base-Base interactions energy: -1065.665 where: short stacking energy: -428.668 Base-Backbone interact. energy: 0.438 local terms energy: -476.253079 where: bonds (distance) C4'-P energy: -81.820 bonds (distance) P-C4' energy: -86.109 flat angles C4'-P-C4' energy: -104.147 flat angles P-C4'-P energy: -64.725 tors. eta vs tors. theta energy: -139.452 Dist. restrs. and SS energy: 38.300 (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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1431.843288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.843288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.651491 (E_RNA) where: Base-Base interactions energy: -1029.866 where: short stacking energy: -397.967 Base-Backbone interact. energy: -1.525 local terms energy: -447.260590 where: bonds (distance) C4'-P energy: -101.480 bonds (distance) P-C4' energy: -79.773 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -119.197 Dist. restrs. and SS energy: 46.808 (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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1433.474011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.474011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.838508 (E_RNA) where: Base-Base interactions energy: -1009.680 where: short stacking energy: -435.481 Base-Backbone interact. energy: -0.337 local terms energy: -459.821447 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -82.514 flat angles C4'-P-C4' energy: -99.627 flat angles P-C4'-P energy: -68.867 tors. eta vs tors. theta energy: -135.959 Dist. restrs. and SS energy: 36.364 (S_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: -1374.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.890731 (E_RNA) where: Base-Base interactions energy: -956.970 where: short stacking energy: -395.406 Base-Backbone interact. energy: 1.947 local terms energy: -451.867363 where: bonds (distance) C4'-P energy: -84.097 bonds (distance) P-C4' energy: -90.288 flat angles C4'-P-C4' energy: -91.605 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -126.116 Dist. restrs. and SS energy: 32.660 (S_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: 33 Temperature: 1.150000 Total energy: -1306.839123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.839123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.502830 (E_RNA) where: Base-Base interactions energy: -938.982 where: short stacking energy: -398.759 Base-Backbone interact. energy: 0.089 local terms energy: -406.610732 where: bonds (distance) C4'-P energy: -73.129 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -95.857 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -123.136 Dist. restrs. and SS energy: 38.664 (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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1291.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.364613 (E_RNA) where: Base-Base interactions energy: -900.427 where: short stacking energy: -377.607 Base-Backbone interact. energy: -0.399 local terms energy: -425.538570 where: bonds (distance) C4'-P energy: -72.750 bonds (distance) P-C4' energy: -82.100 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -133.860 Dist. restrs. and SS energy: 34.662 (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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1154.381306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.381306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.706550 (E_RNA) where: Base-Base interactions energy: -814.895 where: short stacking energy: -342.819 Base-Backbone interact. energy: -2.988 local terms energy: -375.823240 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -106.939 Dist. restrs. and SS energy: 39.325 (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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1053.479380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.479380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.535332 (E_RNA) where: Base-Base interactions energy: -749.247 where: short stacking energy: -299.609 Base-Backbone interact. energy: 2.374 local terms energy: -355.662285 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -94.265 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -89.338 Dist. restrs. and SS energy: 49.056 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -940.049357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.049357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.602927 (E_RNA) where: Base-Base interactions energy: -645.698 where: short stacking energy: -253.773 Base-Backbone interact. energy: 5.408 local terms energy: -356.312858 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -89.216 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 56.554 (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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1529.455968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.455968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.700338 (E_RNA) where: Base-Base interactions energy: -1072.862 where: short stacking energy: -433.209 Base-Backbone interact. energy: 0.712 local terms energy: -493.550262 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -91.114 flat angles C4'-P-C4' energy: -111.016 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -139.703 Dist. restrs. and SS energy: 36.244 (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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1492.385405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.385405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.140639 (E_RNA) where: Base-Base interactions energy: -1051.851 where: short stacking energy: -419.641 Base-Backbone interact. energy: -1.695 local terms energy: -472.594963 where: bonds (distance) C4'-P energy: -83.807 bonds (distance) P-C4' energy: -90.329 flat angles C4'-P-C4' energy: -97.737 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -136.797 Dist. restrs. and SS energy: 33.755 (S_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: 34 Temperature: 1.000000 Total energy: -1430.103858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.103858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.245374 (E_RNA) where: Base-Base interactions energy: -1014.897 where: short stacking energy: -407.701 Base-Backbone interact. energy: 1.846 local terms energy: -462.194073 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -84.230 flat angles C4'-P-C4' energy: -96.909 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -125.832 Dist. restrs. and SS energy: 45.142 (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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1406.171621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.892470 (E_RNA) where: Base-Base interactions energy: -975.151 where: short stacking energy: -414.660 Base-Backbone interact. energy: -1.416 local terms energy: -469.325439 where: bonds (distance) C4'-P energy: -87.688 bonds (distance) P-C4' energy: -81.684 flat angles C4'-P-C4' energy: -103.439 flat angles P-C4'-P energy: -60.086 tors. eta vs tors. theta energy: -136.429 Dist. restrs. and SS energy: 39.721 (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: 34 Temperature: 1.100000 Total energy: -1368.525611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.525611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.138619 (E_RNA) where: Base-Base interactions energy: -965.851 where: short stacking energy: -407.122 Base-Backbone interact. energy: -0.632 local terms energy: -438.655911 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -83.829 flat angles C4'-P-C4' energy: -93.173 flat angles P-C4'-P energy: -64.104 tors. eta vs tors. theta energy: -127.810 Dist. restrs. and SS energy: 36.613 (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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1308.759019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.759019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.850105 (E_RNA) where: Base-Base interactions energy: -901.851 where: short stacking energy: -382.900 Base-Backbone interact. energy: -0.540 local terms energy: -446.459006 where: bonds (distance) C4'-P energy: -85.148 bonds (distance) P-C4' energy: -91.157 flat angles C4'-P-C4' energy: -88.911 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -126.241 Dist. restrs. and SS energy: 40.091 (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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1305.658852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.658852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.740904 (E_RNA) where: Base-Base interactions energy: -906.998 where: short stacking energy: -385.568 Base-Backbone interact. energy: -0.279 local terms energy: -432.463984 where: bonds (distance) C4'-P energy: -81.269 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -94.421 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -133.002 Dist. restrs. and SS energy: 34.082 (S_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: -1126.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.463260 (E_RNA) where: Base-Base interactions energy: -781.800 where: short stacking energy: -316.336 Base-Backbone interact. energy: -2.533 local terms energy: -385.130068 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -79.234 flat angles C4'-P-C4' energy: -73.471 flat angles P-C4'-P energy: -47.991 tors. eta vs tors. theta energy: -106.437 Dist. restrs. and SS energy: 43.311 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1057.357494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.357494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.523780 (E_RNA) where: Base-Base interactions energy: -708.094 where: short stacking energy: -309.691 Base-Backbone interact. energy: -0.478 local terms energy: -391.951425 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -90.971 flat angles C4'-P-C4' energy: -80.016 flat angles P-C4'-P energy: -53.595 tors. eta vs tors. theta energy: -94.804 Dist. restrs. and SS energy: 43.166 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -867.008190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.008190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.760036 (E_RNA) where: Base-Base interactions energy: -597.359 where: short stacking energy: -268.249 Base-Backbone interact. energy: -0.416 local terms energy: -335.984584 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -86.267 Dist. restrs. and SS energy: 66.752 (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: 35 Temperature: 0.900000 Total energy: -1533.084504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.084504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.429522 (E_RNA) where: Base-Base interactions energy: -1063.926 where: short stacking energy: -452.209 Base-Backbone interact. energy: -0.150 local terms energy: -501.353973 where: bonds (distance) C4'-P energy: -83.973 bonds (distance) P-C4' energy: -94.193 flat angles C4'-P-C4' energy: -106.612 flat angles P-C4'-P energy: -72.218 tors. eta vs tors. theta energy: -144.358 Dist. restrs. and SS energy: 32.345 (S_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: 35 Temperature: 0.950000 Total energy: -1480.919424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.919424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.564540 (E_RNA) where: Base-Base interactions energy: -1035.904 where: short stacking energy: -441.526 Base-Backbone interact. energy: -1.643 local terms energy: -478.017662 where: bonds (distance) C4'-P energy: -79.494 bonds (distance) P-C4' energy: -81.554 flat angles C4'-P-C4' energy: -96.771 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -142.799 Dist. restrs. and SS energy: 34.645 (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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1421.509845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.509845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.903454 (E_RNA) where: Base-Base interactions energy: -1011.555 where: short stacking energy: -420.897 Base-Backbone interact. energy: 0.356 local terms energy: -455.703863 where: bonds (distance) C4'-P energy: -84.233 bonds (distance) P-C4' energy: -91.278 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -129.044 Dist. restrs. and SS energy: 45.394 (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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1430.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.159140 (E_RNA) where: Base-Base interactions energy: -1002.066 where: short stacking energy: -408.031 Base-Backbone interact. energy: -1.469 local terms energy: -465.623734 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -84.592 flat angles C4'-P-C4' energy: -106.941 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -134.493 Dist. restrs. and SS energy: 38.923 (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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1383.563988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.563988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.208835 (E_RNA) where: Base-Base interactions energy: -970.141 where: short stacking energy: -401.661 Base-Backbone interact. energy: -0.957 local terms energy: -444.110691 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -70.146 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -141.565 Dist. restrs. and SS energy: 31.645 (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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1364.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.893978 (E_RNA) where: Base-Base interactions energy: -952.681 where: short stacking energy: -413.293 Base-Backbone interact. energy: -1.248 local terms energy: -454.965175 where: bonds (distance) C4'-P energy: -71.135 bonds (distance) P-C4' energy: -93.504 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -138.795 Dist. restrs. and SS energy: 44.448 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1270.350330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.350330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.563538 (E_RNA) where: Base-Base interactions energy: -892.744 where: short stacking energy: -373.194 Base-Backbone interact. energy: 2.362 local terms energy: -416.181805 where: bonds (distance) C4'-P energy: -66.363 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -92.878 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -114.996 Dist. restrs. and SS energy: 36.213 (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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1142.005283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.005283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.857656 (E_RNA) where: Base-Base interactions energy: -794.251 where: short stacking energy: -319.722 Base-Backbone interact. energy: -0.204 local terms energy: -386.403212 where: bonds (distance) C4'-P energy: -67.377 bonds (distance) P-C4' energy: -79.913 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -117.574 Dist. restrs. and SS energy: 38.852 (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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1068.719120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.719120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.717381 (E_RNA) where: Base-Base interactions energy: -756.641 where: short stacking energy: -297.397 Base-Backbone interact. energy: -1.319 local terms energy: -356.756935 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -100.635 Dist. restrs. and SS energy: 45.998 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -870.492192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.492192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.987251 (E_RNA) where: Base-Base interactions energy: -617.566 where: short stacking energy: -249.561 Base-Backbone interact. energy: -0.455 local terms energy: -312.966321 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 60.495 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1552.182311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.182311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.319594 (E_RNA) where: Base-Base interactions energy: -1085.470 where: short stacking energy: -437.809 Base-Backbone interact. energy: 0.108 local terms energy: -500.957596 where: bonds (distance) C4'-P energy: -100.892 bonds (distance) P-C4' energy: -89.534 flat angles C4'-P-C4' energy: -105.122 flat angles P-C4'-P energy: -72.001 tors. eta vs tors. theta energy: -133.409 Dist. restrs. and SS energy: 34.137 (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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1491.838960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.838960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.510620 (E_RNA) where: Base-Base interactions energy: -1021.866 where: short stacking energy: -427.809 Base-Backbone interact. energy: -0.368 local terms energy: -504.277269 where: bonds (distance) C4'-P energy: -94.036 bonds (distance) P-C4' energy: -89.861 flat angles C4'-P-C4' energy: -102.115 flat angles P-C4'-P energy: -71.690 tors. eta vs tors. theta energy: -146.576 Dist. restrs. and SS energy: 34.672 (S_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: 36 Temperature: 1.000000 Total energy: -1465.900400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.900400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.167921 (E_RNA) where: Base-Base interactions energy: -1018.161 where: short stacking energy: -429.129 Base-Backbone interact. energy: -1.588 local terms energy: -481.418638 where: bonds (distance) C4'-P energy: -86.995 bonds (distance) P-C4' energy: -83.814 flat angles C4'-P-C4' energy: -100.400 flat angles P-C4'-P energy: -66.866 tors. eta vs tors. theta energy: -143.344 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1396.904007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.904007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.677694 (E_RNA) where: Base-Base interactions energy: -996.213 where: short stacking energy: -408.649 Base-Backbone interact. energy: 0.011 local terms energy: -441.475875 where: bonds (distance) C4'-P energy: -83.678 bonds (distance) P-C4' energy: -84.499 flat angles C4'-P-C4' energy: -85.832 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -123.018 Dist. restrs. and SS energy: 40.774 (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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1366.706187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.185310 (E_RNA) where: Base-Base interactions energy: -941.340 where: short stacking energy: -412.070 Base-Backbone interact. energy: -1.197 local terms energy: -457.647805 where: bonds (distance) C4'-P energy: -84.639 bonds (distance) P-C4' energy: -79.036 flat angles C4'-P-C4' energy: -98.860 flat angles P-C4'-P energy: -52.363 tors. eta vs tors. theta energy: -142.751 Dist. restrs. and SS energy: 33.479 (S_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: 36 Temperature: 1.150000 Total energy: -1314.725758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.725758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.019995 (E_RNA) where: Base-Base interactions energy: -928.502 where: short stacking energy: -393.368 Base-Backbone interact. energy: -1.897 local terms energy: -421.620377 where: bonds (distance) C4'-P energy: -80.234 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -89.608 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -121.862 Dist. restrs. and SS energy: 37.294 (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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1294.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.470322 (E_RNA) where: Base-Base interactions energy: -900.097 where: short stacking energy: -370.071 Base-Backbone interact. energy: -2.071 local terms energy: -428.302724 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -86.564 flat angles C4'-P-C4' energy: -88.054 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -120.870 Dist. restrs. and SS energy: 35.718 (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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1183.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.673241 (E_RNA) where: Base-Base interactions energy: -830.973 where: short stacking energy: -338.719 Base-Backbone interact. energy: -1.720 local terms energy: -385.979937 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -82.747 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -121.680 Dist. restrs. and SS energy: 34.764 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1059.421382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.421382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.299159 (E_RNA) where: Base-Base interactions energy: -746.721 where: short stacking energy: -310.566 Base-Backbone interact. energy: -0.185 local terms energy: -358.393597 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: 45.878 (S_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: 36 Temperature: 1.350000 Total energy: -830.324841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.324841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.351647 (E_RNA) where: Base-Base interactions energy: -556.143 where: short stacking energy: -239.676 Base-Backbone interact. energy: -2.919 local terms energy: -343.289933 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 72.027 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1556.373623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.242560 (E_RNA) where: Base-Base interactions energy: -1098.760 where: short stacking energy: -450.257 Base-Backbone interact. energy: 0.032 local terms energy: -492.515358 where: bonds (distance) C4'-P energy: -82.156 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -106.211 flat angles P-C4'-P energy: -76.875 tors. eta vs tors. theta energy: -137.072 Dist. restrs. and SS energy: 34.869 (S_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: -1509.107678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.107678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.062729 (E_RNA) where: Base-Base interactions energy: -1056.012 where: short stacking energy: -450.845 Base-Backbone interact. energy: 0.885 local terms energy: -489.936237 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -89.472 flat angles C4'-P-C4' energy: -108.318 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -143.338 Dist. restrs. and SS energy: 35.955 (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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1465.559176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.559176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.742485 (E_RNA) where: Base-Base interactions energy: -1017.804 where: short stacking energy: -435.773 Base-Backbone interact. energy: -1.267 local terms energy: -477.672034 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -92.521 flat angles C4'-P-C4' energy: -95.799 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -136.876 Dist. restrs. and SS energy: 31.183 (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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1387.310572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.073538 (E_RNA) where: Base-Base interactions energy: -983.347 where: short stacking energy: -395.091 Base-Backbone interact. energy: -1.937 local terms energy: -444.789361 where: bonds (distance) C4'-P energy: -89.880 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -90.220 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -121.055 Dist. restrs. and SS energy: 42.763 (S_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: 37 Temperature: 1.100000 Total energy: -1379.913062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.777057 (E_RNA) where: Base-Base interactions energy: -955.523 where: short stacking energy: -402.642 Base-Backbone interact. energy: -0.762 local terms energy: -451.491942 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -85.969 flat angles C4'-P-C4' energy: -101.536 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -126.660 Dist. restrs. and SS energy: 27.864 (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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1315.666424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.666424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.724858 (E_RNA) where: Base-Base interactions energy: -910.090 where: short stacking energy: -376.315 Base-Backbone interact. energy: -0.778 local terms energy: -446.856537 where: bonds (distance) C4'-P energy: -88.198 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -99.211 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -126.313 Dist. restrs. and SS energy: 42.058 (S_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: 37 Temperature: 1.200000 Total energy: -1286.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.407196 (E_RNA) where: Base-Base interactions energy: -895.678 where: short stacking energy: -362.197 Base-Backbone interact. energy: -1.332 local terms energy: -432.396528 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -66.625 tors. eta vs tors. theta energy: -128.801 Dist. restrs. and SS energy: 42.477 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1190.410567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.410567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.327703 (E_RNA) where: Base-Base interactions energy: -811.322 where: short stacking energy: -350.958 Base-Backbone interact. energy: -1.210 local terms energy: -411.795634 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -91.957 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -124.820 Dist. restrs. and SS energy: 33.917 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1055.371734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.371734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.494879 (E_RNA) where: Base-Base interactions energy: -743.663 where: short stacking energy: -306.442 Base-Backbone interact. energy: -0.656 local terms energy: -357.175306 where: bonds (distance) C4'-P energy: -75.752 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -81.411 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 46.123 (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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -869.460259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.460259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.646640 (E_RNA) where: Base-Base interactions energy: -595.326 where: short stacking energy: -230.487 Base-Backbone interact. energy: 0.794 local terms energy: -324.115432 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 49.186 (S_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: 38 Temperature: 0.900000 Total energy: -1548.687331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.687331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.111619 (E_RNA) where: Base-Base interactions energy: -1084.547 where: short stacking energy: -432.467 Base-Backbone interact. energy: 0.191 local terms energy: -496.755992 where: bonds (distance) C4'-P energy: -83.174 bonds (distance) P-C4' energy: -95.025 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -81.684 tors. eta vs tors. theta energy: -137.148 Dist. restrs. and SS energy: 32.424 (S_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: -1515.216221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.216221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.784100 (E_RNA) where: Base-Base interactions energy: -1071.361 where: short stacking energy: -447.927 Base-Backbone interact. energy: -2.350 local terms energy: -477.072314 where: bonds (distance) C4'-P energy: -79.778 bonds (distance) P-C4' energy: -87.485 flat angles C4'-P-C4' energy: -107.858 flat angles P-C4'-P energy: -57.652 tors. eta vs tors. theta energy: -144.300 Dist. restrs. and SS energy: 35.568 (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: 38 Temperature: 1.000000 Total energy: -1477.921829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.921829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.900365 (E_RNA) where: Base-Base interactions energy: -1052.315 where: short stacking energy: -426.841 Base-Backbone interact. energy: 0.046 local terms energy: -462.631477 where: bonds (distance) C4'-P energy: -86.476 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -103.832 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -136.270 Dist. restrs. and SS energy: 36.979 (S_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: 38 Temperature: 1.050000 Total energy: -1367.075278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.075278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.921297 (E_RNA) where: Base-Base interactions energy: -960.757 where: short stacking energy: -383.106 Base-Backbone interact. energy: 1.204 local terms energy: -457.367605 where: bonds (distance) C4'-P energy: -91.092 bonds (distance) P-C4' energy: -90.545 flat angles C4'-P-C4' energy: -94.493 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -127.067 Dist. restrs. and SS energy: 49.846 (S_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: 38 Temperature: 1.100000 Total energy: -1419.419787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.419787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.769147 (E_RNA) where: Base-Base interactions energy: -988.538 where: short stacking energy: -417.601 Base-Backbone interact. energy: -0.036 local terms energy: -459.195836 where: bonds (distance) C4'-P energy: -80.989 bonds (distance) P-C4' energy: -86.973 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -138.011 Dist. restrs. and SS energy: 28.349 (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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1347.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.796627 (E_RNA) where: Base-Base interactions energy: -935.821 where: short stacking energy: -380.976 Base-Backbone interact. energy: -1.359 local terms energy: -448.616403 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -136.357 Dist. restrs. and SS energy: 38.453 (S_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: 38 Temperature: 1.200000 Total energy: -1316.860838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.860838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.394807 (E_RNA) where: Base-Base interactions energy: -925.367 where: short stacking energy: -386.024 Base-Backbone interact. energy: -2.617 local terms energy: -434.411597 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -86.656 flat angles C4'-P-C4' energy: -92.963 flat angles P-C4'-P energy: -56.422 tors. eta vs tors. theta energy: -126.112 Dist. restrs. and SS energy: 45.534 (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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1152.688119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.688119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.060418 (E_RNA) where: Base-Base interactions energy: -787.633 where: short stacking energy: -340.321 Base-Backbone interact. energy: 0.151 local terms energy: -396.577505 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -79.841 flat angles C4'-P-C4' energy: -83.654 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -121.888 Dist. restrs. and SS energy: 31.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -998.591983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.591983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.987456 (E_RNA) where: Base-Base interactions energy: -687.023 where: short stacking energy: -295.754 Base-Backbone interact. energy: 0.181 local terms energy: -361.145707 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -77.648 flat angles C4'-P-C4' energy: -84.853 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -91.067 Dist. restrs. and SS energy: 49.395 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -890.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.862488 (E_RNA) where: Base-Base interactions energy: -635.015 where: short stacking energy: -257.441 Base-Backbone interact. energy: -1.486 local terms energy: -302.361690 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 48.592 (S_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: 39 Temperature: 0.900000 Total energy: -1505.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.665032 (E_RNA) where: Base-Base interactions energy: -1074.204 where: short stacking energy: -443.592 Base-Backbone interact. energy: -1.177 local terms energy: -463.283083 where: bonds (distance) C4'-P energy: -79.525 bonds (distance) P-C4' energy: -89.384 flat angles C4'-P-C4' energy: -95.332 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -138.714 Dist. restrs. and SS energy: 33.314 (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: 39 Temperature: 0.950000 Total energy: -1509.517469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.517469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.446226 (E_RNA) where: Base-Base interactions energy: -1049.278 where: short stacking energy: -435.735 Base-Backbone interact. energy: -1.249 local terms energy: -494.919184 where: bonds (distance) C4'-P energy: -87.613 bonds (distance) P-C4' energy: -90.684 flat angles C4'-P-C4' energy: -107.004 flat angles P-C4'-P energy: -66.978 tors. eta vs tors. theta energy: -142.642 Dist. restrs. and SS energy: 35.929 (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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1477.770320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.770320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.744687 (E_RNA) where: Base-Base interactions energy: -1060.941 where: short stacking energy: -437.400 Base-Backbone interact. energy: 1.666 local terms energy: -453.470095 where: bonds (distance) C4'-P energy: -84.329 bonds (distance) P-C4' energy: -75.731 flat angles C4'-P-C4' energy: -94.238 flat angles P-C4'-P energy: -57.767 tors. eta vs tors. theta energy: -141.405 Dist. restrs. and SS energy: 34.974 (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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1458.656070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.656070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.319559 (E_RNA) where: Base-Base interactions energy: -1035.353 where: short stacking energy: -456.090 Base-Backbone interact. energy: -0.289 local terms energy: -454.678207 where: bonds (distance) C4'-P energy: -79.893 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -97.870 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -142.566 Dist. restrs. and SS energy: 31.663 (S_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: 39 Temperature: 1.100000 Total energy: -1385.822689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.822689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.227917 (E_RNA) where: Base-Base interactions energy: -992.681 where: short stacking energy: -381.634 Base-Backbone interact. energy: -2.292 local terms energy: -441.255611 where: bonds (distance) C4'-P energy: -92.662 bonds (distance) P-C4' energy: -75.591 flat angles C4'-P-C4' energy: -89.809 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -120.535 Dist. restrs. and SS energy: 50.405 (S_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: 39 Temperature: 1.150000 Total energy: -1327.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.482871 (E_RNA) where: Base-Base interactions energy: -933.701 where: short stacking energy: -402.761 Base-Backbone interact. energy: -1.148 local terms energy: -435.633330 where: bonds (distance) C4'-P energy: -75.232 bonds (distance) P-C4' energy: -79.880 flat angles C4'-P-C4' energy: -94.882 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -132.201 Dist. restrs. and SS energy: 42.527 (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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1255.347044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.347044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.954965 (E_RNA) where: Base-Base interactions energy: -906.070 where: short stacking energy: -356.743 Base-Backbone interact. energy: -0.903 local terms energy: -386.981908 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -73.712 flat angles C4'-P-C4' energy: -87.589 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -119.677 Dist. restrs. and SS energy: 38.608 (S_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: 39 Temperature: 1.250000 Total energy: -1158.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.769183 (E_RNA) where: Base-Base interactions energy: -797.031 where: short stacking energy: -326.852 Base-Backbone interact. energy: -1.313 local terms energy: -395.425286 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -80.769 flat angles C4'-P-C4' energy: -89.717 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -117.248 Dist. restrs. and SS energy: 35.336 (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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1066.870386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.870386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.914673 (E_RNA) where: Base-Base interactions energy: -721.998 where: short stacking energy: -282.399 Base-Backbone interact. energy: -0.721 local terms energy: -378.194816 where: bonds (distance) C4'-P energy: -75.143 bonds (distance) P-C4' energy: -83.733 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -101.285 Dist. restrs. and SS energy: 34.044 (S_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: 39 Temperature: 1.350000 Total energy: -869.231590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.231590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.382715 (E_RNA) where: Base-Base interactions energy: -626.523 where: short stacking energy: -256.373 Base-Backbone interact. energy: -1.198 local terms energy: -302.662498 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -73.282 Dist. restrs. and SS energy: 61.151 (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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1548.462621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.462621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.446834 (E_RNA) where: Base-Base interactions energy: -1103.714 where: short stacking energy: -461.731 Base-Backbone interact. energy: -1.557 local terms energy: -483.175207 where: bonds (distance) C4'-P energy: -96.470 bonds (distance) P-C4' energy: -90.104 flat angles C4'-P-C4' energy: -91.209 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -146.879 Dist. restrs. and SS energy: 39.984 (S_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: 40 Temperature: 0.950000 Total energy: -1494.504747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.460152 (E_RNA) where: Base-Base interactions energy: -1066.339 where: short stacking energy: -438.521 Base-Backbone interact. energy: -2.043 local terms energy: -458.078050 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -85.745 flat angles C4'-P-C4' energy: -95.962 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: -136.891 Dist. restrs. and SS energy: 31.955 (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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1485.610188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.610188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.980560 (E_RNA) where: Base-Base interactions energy: -1054.593 where: short stacking energy: -437.453 Base-Backbone interact. energy: -1.964 local terms energy: -467.423618 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -91.477 flat angles C4'-P-C4' energy: -95.730 flat angles P-C4'-P energy: -61.400 tors. eta vs tors. theta energy: -138.429 Dist. restrs. and SS energy: 38.370 (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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1441.840944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.840944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.741856 (E_RNA) where: Base-Base interactions energy: -1010.099 where: short stacking energy: -429.987 Base-Backbone interact. energy: 1.450 local terms energy: -467.093574 where: bonds (distance) C4'-P energy: -71.243 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -106.266 flat angles P-C4'-P energy: -58.773 tors. eta vs tors. theta energy: -144.958 Dist. restrs. and SS energy: 33.901 (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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1349.810749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.810749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.088146 (E_RNA) where: Base-Base interactions energy: -962.046 where: short stacking energy: -387.025 Base-Backbone interact. energy: -1.348 local terms energy: -435.694415 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -98.102 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -125.405 Dist. restrs. and SS energy: 49.277 (S_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: 40 Temperature: 1.150000 Total energy: -1366.753009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.753009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.496256 (E_RNA) where: Base-Base interactions energy: -990.610 where: short stacking energy: -405.619 Base-Backbone interact. energy: -0.874 local terms energy: -414.012070 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -88.588 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -137.259 Dist. restrs. and SS energy: 38.743 (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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1327.659418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.659418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.915218 (E_RNA) where: Base-Base interactions energy: -918.545 where: short stacking energy: -383.069 Base-Backbone interact. energy: -0.784 local terms energy: -446.586113 where: bonds (distance) C4'-P energy: -80.566 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -64.593 tors. eta vs tors. theta energy: -133.112 Dist. restrs. and SS energy: 38.256 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1194.321782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.321782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.155454 (E_RNA) where: Base-Base interactions energy: -815.455 where: short stacking energy: -331.114 Base-Backbone interact. energy: 0.326 local terms energy: -414.026640 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -118.768 Dist. restrs. and SS energy: 34.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1071.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.880851 (E_RNA) where: Base-Base interactions energy: -753.295 where: short stacking energy: -302.932 Base-Backbone interact. energy: 1.589 local terms energy: -358.174794 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -75.786 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -104.542 Dist. restrs. and SS energy: 38.636 (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: 40 Temperature: 1.350000 Total energy: -936.442497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.442497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.750063 (E_RNA) where: Base-Base interactions energy: -657.897 where: short stacking energy: -266.411 Base-Backbone interact. energy: 3.723 local terms energy: -328.575827 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -85.360 Dist. restrs. and SS energy: 46.308 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1556.809854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.809854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.241945 (E_RNA) where: Base-Base interactions energy: -1091.034 where: short stacking energy: -463.273 Base-Backbone interact. energy: 0.243 local terms energy: -499.450343 where: bonds (distance) C4'-P energy: -92.419 bonds (distance) P-C4' energy: -89.397 flat angles C4'-P-C4' energy: -100.119 flat angles P-C4'-P energy: -70.576 tors. eta vs tors. theta energy: -146.938 Dist. restrs. and SS energy: 33.432 (S_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: -1527.750542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.750542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.273455 (E_RNA) where: Base-Base interactions energy: -1091.349 where: short stacking energy: -444.392 Base-Backbone interact. energy: -1.566 local terms energy: -470.358861 where: bonds (distance) C4'-P energy: -90.318 bonds (distance) P-C4' energy: -82.700 flat angles C4'-P-C4' energy: -98.792 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -139.217 Dist. restrs. and SS energy: 35.523 (S_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: 41 Temperature: 1.000000 Total energy: -1487.723434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.723434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.757242 (E_RNA) where: Base-Base interactions energy: -1031.561 where: short stacking energy: -430.048 Base-Backbone interact. energy: -1.179 local terms energy: -489.016878 where: bonds (distance) C4'-P energy: -88.996 bonds (distance) P-C4' energy: -99.899 flat angles C4'-P-C4' energy: -99.607 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -134.478 Dist. restrs. and SS energy: 34.034 (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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1464.272943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.272943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.481161 (E_RNA) where: Base-Base interactions energy: -1024.366 where: short stacking energy: -443.548 Base-Backbone interact. energy: -1.516 local terms energy: -470.598399 where: bonds (distance) C4'-P energy: -90.136 bonds (distance) P-C4' energy: -88.412 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -64.913 tors. eta vs tors. theta energy: -137.292 Dist. restrs. and SS energy: 32.208 (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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1328.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.135413 (E_RNA) where: Base-Base interactions energy: -955.526 where: short stacking energy: -383.603 Base-Backbone interact. energy: 1.181 local terms energy: -420.790403 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -126.787 Dist. restrs. and SS energy: 47.041 (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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1374.809804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.809804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.253722 (E_RNA) where: Base-Base interactions energy: -958.172 where: short stacking energy: -394.241 Base-Backbone interact. energy: -1.119 local terms energy: -451.962695 where: bonds (distance) C4'-P energy: -77.307 bonds (distance) P-C4' energy: -74.712 flat angles C4'-P-C4' energy: -89.701 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -145.812 Dist. restrs. and SS energy: 36.444 (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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1307.546840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.546840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.786196 (E_RNA) where: Base-Base interactions energy: -934.332 where: short stacking energy: -377.200 Base-Backbone interact. energy: -1.412 local terms energy: -410.041729 where: bonds (distance) C4'-P energy: -73.077 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -126.812 Dist. restrs. and SS energy: 38.239 (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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1184.919727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.919727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.152936 (E_RNA) where: Base-Base interactions energy: -851.488 where: short stacking energy: -341.906 Base-Backbone interact. energy: -1.097 local terms energy: -376.568133 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -108.753 Dist. restrs. and SS energy: 44.233 (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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1060.289548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.289548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.351188 (E_RNA) where: Base-Base interactions energy: -755.024 where: short stacking energy: -296.248 Base-Backbone interact. energy: -0.159 local terms energy: -353.168235 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -61.254 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -97.125 Dist. restrs. and SS energy: 48.062 (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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -954.223485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.223485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.360341 (E_RNA) where: Base-Base interactions energy: -651.679 where: short stacking energy: -270.477 Base-Backbone interact. energy: 1.216 local terms energy: -348.897151 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -82.625 flat angles P-C4'-P energy: -50.626 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: 45.137 (S_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: 42 Temperature: 0.900000 Total energy: -1556.380038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.380038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.119597 (E_RNA) where: Base-Base interactions energy: -1098.649 where: short stacking energy: -479.509 Base-Backbone interact. energy: -1.479 local terms energy: -493.991617 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -95.700 flat angles C4'-P-C4' energy: -100.814 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -148.579 Dist. restrs. and SS energy: 37.740 (S_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: 42 Temperature: 0.950000 Total energy: -1517.596454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.596454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.663754 (E_RNA) where: Base-Base interactions energy: -1076.859 where: short stacking energy: -448.119 Base-Backbone interact. energy: 0.664 local terms energy: -480.469156 where: bonds (distance) C4'-P energy: -80.109 bonds (distance) P-C4' energy: -81.273 flat angles C4'-P-C4' energy: -97.663 flat angles P-C4'-P energy: -70.075 tors. eta vs tors. theta energy: -151.349 Dist. restrs. and SS energy: 39.067 (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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1438.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.646053 (E_RNA) where: Base-Base interactions energy: -1012.137 where: short stacking energy: -425.750 Base-Backbone interact. energy: -1.685 local terms energy: -455.823898 where: bonds (distance) C4'-P energy: -82.988 bonds (distance) P-C4' energy: -80.583 flat angles C4'-P-C4' energy: -94.103 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -135.669 Dist. restrs. and SS energy: 31.011 (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: 42 Temperature: 1.050000 Total energy: -1445.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.725627 (E_RNA) where: Base-Base interactions energy: -1013.604 where: short stacking energy: -416.124 Base-Backbone interact. energy: 1.072 local terms energy: -467.193691 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -89.740 flat angles C4'-P-C4' energy: -100.347 flat angles P-C4'-P energy: -66.180 tors. eta vs tors. theta energy: -129.380 Dist. restrs. and SS energy: 33.987 (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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1329.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.433420 (E_RNA) where: Base-Base interactions energy: -935.880 where: short stacking energy: -396.488 Base-Backbone interact. energy: 1.389 local terms energy: -439.942559 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -93.151 flat angles P-C4'-P energy: -65.537 tors. eta vs tors. theta energy: -122.583 Dist. restrs. and SS energy: 44.865 (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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1374.891086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.891086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.375421 (E_RNA) where: Base-Base interactions energy: -1004.739 where: short stacking energy: -413.615 Base-Backbone interact. energy: -0.242 local terms energy: -407.394165 where: bonds (distance) C4'-P energy: -73.875 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -122.773 Dist. restrs. and SS energy: 37.484 (S_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: 42 Temperature: 1.200000 Total energy: -1297.683567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.683567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.777653 (E_RNA) where: Base-Base interactions energy: -917.818 where: short stacking energy: -357.326 Base-Backbone interact. energy: -1.110 local terms energy: -416.850188 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -81.888 flat angles C4'-P-C4' energy: -94.836 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -126.561 Dist. restrs. and SS energy: 38.094 (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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1253.714908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.714908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.167206 (E_RNA) where: Base-Base interactions energy: -895.525 where: short stacking energy: -360.184 Base-Backbone interact. energy: -0.406 local terms energy: -396.236043 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -70.435 flat angles C4'-P-C4' energy: -88.309 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -123.164 Dist. restrs. and SS energy: 38.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1078.055297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.055297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.444990 (E_RNA) where: Base-Base interactions energy: -763.078 where: short stacking energy: -316.345 Base-Backbone interact. energy: 1.953 local terms energy: -352.319766 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -98.803 Dist. restrs. and SS energy: 35.390 (S_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: 42 Temperature: 1.350000 Total energy: -863.563334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.563334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.066360 (E_RNA) where: Base-Base interactions energy: -611.756 where: short stacking energy: -260.485 Base-Backbone interact. energy: -0.786 local terms energy: -289.523896 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 38.503 (S_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: 43 Temperature: 0.900000 Total energy: -1555.242369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.242369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.420831 (E_RNA) where: Base-Base interactions energy: -1098.832 where: short stacking energy: -472.201 Base-Backbone interact. energy: -2.937 local terms energy: -494.652596 where: bonds (distance) C4'-P energy: -86.777 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -102.649 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -148.034 Dist. restrs. and SS energy: 41.178 (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: 43 Temperature: 0.950000 Total energy: -1517.532652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.532652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.314397 (E_RNA) where: Base-Base interactions energy: -1081.078 where: short stacking energy: -446.780 Base-Backbone interact. energy: -0.987 local terms energy: -469.249862 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -103.385 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -145.988 Dist. restrs. and SS energy: 33.782 (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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1472.928419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.608987 (E_RNA) where: Base-Base interactions energy: -1031.196 where: short stacking energy: -457.370 Base-Backbone interact. energy: 0.346 local terms energy: -479.758337 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -98.181 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -144.431 Dist. restrs. and SS energy: 37.681 (S_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: -1418.418253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.418253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.429157 (E_RNA) where: Base-Base interactions energy: -1008.519 where: short stacking energy: -428.553 Base-Backbone interact. energy: -1.190 local terms energy: -450.719987 where: bonds (distance) C4'-P energy: -81.841 bonds (distance) P-C4' energy: -69.738 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -136.431 Dist. restrs. and SS energy: 42.011 (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: 43 Temperature: 1.100000 Total energy: -1337.648092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.648092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.785701 (E_RNA) where: Base-Base interactions energy: -946.630 where: short stacking energy: -383.024 Base-Backbone interact. energy: -1.752 local terms energy: -441.403215 where: bonds (distance) C4'-P energy: -80.043 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -89.795 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -121.444 Dist. restrs. and SS energy: 52.138 (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: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1376.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.532923 (E_RNA) where: Base-Base interactions energy: -993.435 where: short stacking energy: -425.876 Base-Backbone interact. energy: -0.894 local terms energy: -422.203298 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -68.392 tors. eta vs tors. theta energy: -131.974 Dist. restrs. and SS energy: 40.093 (S_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: 43 Temperature: 1.200000 Total energy: -1275.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.794702 (E_RNA) where: Base-Base interactions energy: -912.542 where: short stacking energy: -362.268 Base-Backbone interact. energy: 0.944 local terms energy: -400.196306 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -85.412 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -128.142 Dist. restrs. and SS energy: 36.380 (S_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: 43 Temperature: 1.250000 Total energy: -1221.669445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.669445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.821514 (E_RNA) where: Base-Base interactions energy: -887.876 where: short stacking energy: -362.532 Base-Backbone interact. energy: -0.957 local terms energy: -368.988748 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -120.188 Dist. restrs. and SS energy: 36.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1089.125763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.125763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.642379 (E_RNA) where: Base-Base interactions energy: -739.627 where: short stacking energy: -313.422 Base-Backbone interact. energy: -1.426 local terms energy: -386.589467 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -63.911 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -102.604 Dist. restrs. and SS energy: 38.517 (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: 43 Temperature: 1.350000 Total energy: -852.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.859228 (E_RNA) where: Base-Base interactions energy: -580.131 where: short stacking energy: -206.926 Base-Backbone interact. energy: -0.214 local terms energy: -321.514148 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -74.717 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -58.404 Dist. restrs. and SS energy: 49.400 (S_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: 44 Temperature: 0.900000 Total energy: -1562.476752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.476752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.048164 (E_RNA) where: Base-Base interactions energy: -1088.693 where: short stacking energy: -453.103 Base-Backbone interact. energy: 1.935 local terms energy: -510.289835 where: bonds (distance) C4'-P energy: -91.365 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -106.602 flat angles P-C4'-P energy: -74.999 tors. eta vs tors. theta energy: -147.625 Dist. restrs. and SS energy: 34.571 (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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1522.714579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.714579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.024979 (E_RNA) where: Base-Base interactions energy: -1073.401 where: short stacking energy: -451.722 Base-Backbone interact. energy: 0.458 local terms energy: -484.081543 where: bonds (distance) C4'-P energy: -92.075 bonds (distance) P-C4' energy: -88.996 flat angles C4'-P-C4' energy: -92.763 flat angles P-C4'-P energy: -68.893 tors. eta vs tors. theta energy: -141.355 Dist. restrs. and SS energy: 34.310 (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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1479.753058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.653240 (E_RNA) where: Base-Base interactions energy: -1048.590 where: short stacking energy: -440.870 Base-Backbone interact. energy: 5.431 local terms energy: -468.494155 where: bonds (distance) C4'-P energy: -87.286 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -100.927 flat angles P-C4'-P energy: -65.105 tors. eta vs tors. theta energy: -141.991 Dist. restrs. and SS energy: 31.900 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1429.045713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.045713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.960687 (E_RNA) where: Base-Base interactions energy: -1027.963 where: short stacking energy: -420.834 Base-Backbone interact. energy: 0.167 local terms energy: -434.164909 where: bonds (distance) C4'-P energy: -74.736 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -92.401 flat angles P-C4'-P energy: -60.924 tors. eta vs tors. theta energy: -134.200 Dist. restrs. and SS energy: 32.915 (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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1415.796231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.796231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.133614 (E_RNA) where: Base-Base interactions energy: -1011.905 where: short stacking energy: -412.632 Base-Backbone interact. energy: -0.736 local terms energy: -440.493176 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -86.418 flat angles C4'-P-C4' energy: -92.651 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -131.877 Dist. restrs. and SS energy: 37.337 (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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1277.507211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.507211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.986302 (E_RNA) where: Base-Base interactions energy: -902.543 where: short stacking energy: -365.369 Base-Backbone interact. energy: 2.106 local terms energy: -425.549452 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -92.488 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -120.563 Dist. restrs. and SS energy: 48.479 (S_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: 44 Temperature: 1.200000 Total energy: -1277.485698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.485698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.148733 (E_RNA) where: Base-Base interactions energy: -902.129 where: short stacking energy: -372.655 Base-Backbone interact. energy: -2.369 local terms energy: -411.650887 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -77.591 flat angles C4'-P-C4' energy: -84.464 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -122.416 Dist. restrs. and SS energy: 38.663 (S_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: 44 Temperature: 1.250000 Total energy: -1171.013449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.013449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.785032 (E_RNA) where: Base-Base interactions energy: -833.519 where: short stacking energy: -332.281 Base-Backbone interact. energy: -1.800 local terms energy: -378.466791 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 42.772 (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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1121.120311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.120311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.369325 (E_RNA) where: Base-Base interactions energy: -802.267 where: short stacking energy: -332.336 Base-Backbone interact. energy: -1.163 local terms energy: -366.938800 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -78.690 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -111.042 Dist. restrs. and SS energy: 49.249 (S_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: 44 Temperature: 1.350000 Total energy: -877.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.070670 (E_RNA) where: Base-Base interactions energy: -625.940 where: short stacking energy: -244.381 Base-Backbone interact. energy: 1.790 local terms energy: -297.921085 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -75.370 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 44.509 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1555.234804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.234804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.956361 (E_RNA) where: Base-Base interactions energy: -1093.897 where: short stacking energy: -456.066 Base-Backbone interact. energy: 0.004 local terms energy: -499.062590 where: bonds (distance) C4'-P energy: -87.057 bonds (distance) P-C4' energy: -93.542 flat angles C4'-P-C4' energy: -102.625 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -143.243 Dist. restrs. and SS energy: 37.722 (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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1500.388535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.388535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.243417 (E_RNA) where: Base-Base interactions energy: -1050.038 where: short stacking energy: -433.598 Base-Backbone interact. energy: -3.688 local terms energy: -480.517614 where: bonds (distance) C4'-P energy: -87.330 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -99.608 flat angles P-C4'-P energy: -66.892 tors. eta vs tors. theta energy: -147.286 Dist. restrs. and SS energy: 33.855 (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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1483.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.110648 (E_RNA) where: Base-Base interactions energy: -1060.920 where: short stacking energy: -441.384 Base-Backbone interact. energy: 1.363 local terms energy: -465.553989 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -102.086 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -146.625 Dist. restrs. and SS energy: 41.502 (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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1438.958719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.958719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.020010 (E_RNA) where: Base-Base interactions energy: -995.604 where: short stacking energy: -407.369 Base-Backbone interact. energy: -1.796 local terms energy: -478.620765 where: bonds (distance) C4'-P energy: -87.604 bonds (distance) P-C4' energy: -92.541 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -139.777 Dist. restrs. and SS energy: 37.061 (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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1411.416836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.416836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.627577 (E_RNA) where: Base-Base interactions energy: -998.615 where: short stacking energy: -405.083 Base-Backbone interact. energy: -1.018 local terms energy: -450.994709 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -96.924 flat angles P-C4'-P energy: -60.059 tors. eta vs tors. theta energy: -133.189 Dist. restrs. and SS energy: 39.211 (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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1314.346422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.346422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.580107 (E_RNA) where: Base-Base interactions energy: -957.708 where: short stacking energy: -371.911 Base-Backbone interact. energy: 3.576 local terms energy: -393.447776 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -77.014 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 33.234 (S_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: 45 Temperature: 1.200000 Total energy: -1273.312309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.312309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.368573 (E_RNA) where: Base-Base interactions energy: -902.064 where: short stacking energy: -371.342 Base-Backbone interact. energy: 0.253 local terms energy: -415.557422 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -93.311 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -117.046 Dist. restrs. and SS energy: 44.056 (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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1200.585202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.585202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.379898 (E_RNA) where: Base-Base interactions energy: -840.797 where: short stacking energy: -355.673 Base-Backbone interact. energy: 3.153 local terms energy: -419.735429 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -127.809 Dist. restrs. and SS energy: 56.795 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1061.560987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.560987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.664498 (E_RNA) where: Base-Base interactions energy: -752.859 where: short stacking energy: -313.318 Base-Backbone interact. energy: 0.060 local terms energy: -349.865243 where: bonds (distance) C4'-P energy: -63.537 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -75.502 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -99.582 Dist. restrs. and SS energy: 41.104 (S_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: 45 Temperature: 1.350000 Total energy: -887.276223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.276223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.968574 (E_RNA) where: Base-Base interactions energy: -630.083 where: short stacking energy: -236.205 Base-Backbone interact. energy: 5.655 local terms energy: -321.540900 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -85.383 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 58.692 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1569.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.791368 (E_RNA) where: Base-Base interactions energy: -1107.118 where: short stacking energy: -469.395 Base-Backbone interact. energy: 0.340 local terms energy: -499.012548 where: bonds (distance) C4'-P energy: -93.775 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -101.661 flat angles P-C4'-P energy: -65.289 tors. eta vs tors. theta energy: -148.965 Dist. restrs. and SS energy: 35.828 (S_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: 46 Temperature: 0.950000 Total energy: -1519.865702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.865702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.023288 (E_RNA) where: Base-Base interactions energy: -1053.939 where: short stacking energy: -439.179 Base-Backbone interact. energy: 0.386 local terms energy: -495.470594 where: bonds (distance) C4'-P energy: -91.253 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -100.435 flat angles P-C4'-P energy: -69.109 tors. eta vs tors. theta energy: -143.350 Dist. restrs. and SS energy: 29.158 (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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1476.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.006840 (E_RNA) where: Base-Base interactions energy: -1043.581 where: short stacking energy: -438.910 Base-Backbone interact. energy: -1.647 local terms energy: -466.778516 where: bonds (distance) C4'-P energy: -88.001 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -97.680 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -140.830 Dist. restrs. and SS energy: 35.757 (S_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: 46 Temperature: 1.050000 Total energy: -1457.678666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.678666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.632898 (E_RNA) where: Base-Base interactions energy: -1043.429 where: short stacking energy: -434.226 Base-Backbone interact. energy: 1.075 local terms energy: -453.279016 where: bonds (distance) C4'-P energy: -94.213 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -138.864 Dist. restrs. and SS energy: 37.954 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1405.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.467982 (E_RNA) where: Base-Base interactions energy: -991.619 where: short stacking energy: -390.420 Base-Backbone interact. energy: -1.619 local terms energy: -451.229565 where: bonds (distance) C4'-P energy: -87.793 bonds (distance) P-C4' energy: -59.605 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: -139.926 Dist. restrs. and SS energy: 39.207 (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: 46 Temperature: 1.150000 Total energy: -1360.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.655184 (E_RNA) where: Base-Base interactions energy: -960.844 where: short stacking energy: -400.227 Base-Backbone interact. energy: -1.841 local terms energy: -433.970620 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -92.920 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -132.761 Dist. restrs. and SS energy: 36.339 (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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1242.134930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.358450 (E_RNA) where: Base-Base interactions energy: -875.999 where: short stacking energy: -374.900 Base-Backbone interact. energy: -2.607 local terms energy: -402.752747 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -79.080 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -55.657 tors. eta vs tors. theta energy: -115.630 Dist. restrs. and SS energy: 39.224 (S_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: 46 Temperature: 1.250000 Total energy: -1178.492740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.492740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.826104 (E_RNA) where: Base-Base interactions energy: -813.122 where: short stacking energy: -358.908 Base-Backbone interact. energy: 1.436 local terms energy: -402.139961 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -130.385 Dist. restrs. and SS energy: 35.333 (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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1099.098532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.098532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.907799 (E_RNA) where: Base-Base interactions energy: -791.190 where: short stacking energy: -337.615 Base-Backbone interact. energy: -1.683 local terms energy: -343.035211 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -82.827 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -95.890 Dist. restrs. and SS energy: 36.809 (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: 46 Temperature: 1.350000 Total energy: -870.582845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.590281 (E_RNA) where: Base-Base interactions energy: -575.650 where: short stacking energy: -248.806 Base-Backbone interact. energy: 0.628 local terms energy: -358.567887 where: bonds (distance) C4'-P energy: -82.998 bonds (distance) P-C4' energy: -85.822 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 63.007 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1561.325117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.325117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.538820 (E_RNA) where: Base-Base interactions energy: -1113.845 where: short stacking energy: -453.981 Base-Backbone interact. energy: -1.681 local terms energy: -483.012998 where: bonds (distance) C4'-P energy: -91.388 bonds (distance) P-C4' energy: -75.588 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -76.863 tors. eta vs tors. theta energy: -141.489 Dist. restrs. and SS energy: 37.214 (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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1521.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.228859 (E_RNA) where: Base-Base interactions energy: -1078.423 where: short stacking energy: -445.853 Base-Backbone interact. energy: -0.885 local terms energy: -476.920977 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -91.063 flat angles C4'-P-C4' energy: -99.225 flat angles P-C4'-P energy: -71.455 tors. eta vs tors. theta energy: -140.740 Dist. restrs. and SS energy: 34.355 (S_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: 47 Temperature: 1.000000 Total energy: -1479.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.932028 (E_RNA) where: Base-Base interactions energy: -1024.601 where: short stacking energy: -426.492 Base-Backbone interact. energy: -0.569 local terms energy: -488.761588 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -96.596 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -68.208 tors. eta vs tors. theta energy: -138.575 Dist. restrs. and SS energy: 33.956 (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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1444.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.266478 (E_RNA) where: Base-Base interactions energy: -1007.144 where: short stacking energy: -419.509 Base-Backbone interact. energy: -1.554 local terms energy: -473.568538 where: bonds (distance) C4'-P energy: -81.755 bonds (distance) P-C4' energy: -85.642 flat angles C4'-P-C4' energy: -95.818 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -142.633 Dist. restrs. and SS energy: 37.473 (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: 47 Temperature: 1.100000 Total energy: -1365.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.523910 (E_RNA) where: Base-Base interactions energy: -953.494 where: short stacking energy: -398.462 Base-Backbone interact. energy: -1.533 local terms energy: -451.497761 where: bonds (distance) C4'-P energy: -82.344 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -92.755 flat angles P-C4'-P energy: -67.894 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: 40.772 (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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1347.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.699838 (E_RNA) where: Base-Base interactions energy: -949.347 where: short stacking energy: -409.671 Base-Backbone interact. energy: 0.109 local terms energy: -431.461685 where: bonds (distance) C4'-P energy: -77.685 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -68.253 tors. eta vs tors. theta energy: -137.421 Dist. restrs. and SS energy: 32.934 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1266.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.433732 (E_RNA) where: Base-Base interactions energy: -915.809 where: short stacking energy: -378.192 Base-Backbone interact. energy: -1.552 local terms energy: -407.072618 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -91.734 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -122.636 Dist. restrs. and SS energy: 57.665 (S_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: 47 Temperature: 1.250000 Total energy: -1161.398078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.398078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.757391 (E_RNA) where: Base-Base interactions energy: -801.763 where: short stacking energy: -338.231 Base-Backbone interact. energy: -0.555 local terms energy: -401.439753 where: bonds (distance) C4'-P energy: -81.034 bonds (distance) P-C4' energy: -85.111 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 42.359 (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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1135.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.918544 (E_RNA) where: Base-Base interactions energy: -818.361 where: short stacking energy: -331.951 Base-Backbone interact. energy: 0.461 local terms energy: -357.017922 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: 38.925 (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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -821.971886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.971886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.254432 (E_RNA) where: Base-Base interactions energy: -585.716 where: short stacking energy: -244.505 Base-Backbone interact. energy: 1.452 local terms energy: -292.990140 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -77.244 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: 55.283 (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: 48 Temperature: 0.900000 Total energy: -1561.277403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.277403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.129140 (E_RNA) where: Base-Base interactions energy: -1111.202 where: short stacking energy: -453.696 Base-Backbone interact. energy: 1.680 local terms energy: -487.607017 where: bonds (distance) C4'-P energy: -92.861 bonds (distance) P-C4' energy: -81.793 flat angles C4'-P-C4' energy: -99.366 flat angles P-C4'-P energy: -70.997 tors. eta vs tors. theta energy: -142.591 Dist. restrs. and SS energy: 35.852 (S_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: 48 Temperature: 0.950000 Total energy: -1493.640515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.640515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.007667 (E_RNA) where: Base-Base interactions energy: -1056.739 where: short stacking energy: -421.401 Base-Backbone interact. energy: -1.284 local terms energy: -464.984483 where: bonds (distance) C4'-P energy: -84.703 bonds (distance) P-C4' energy: -87.684 flat angles C4'-P-C4' energy: -102.667 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -132.926 Dist. restrs. and SS energy: 29.367 (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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1476.070540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.070540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.509465 (E_RNA) where: Base-Base interactions energy: -1057.818 where: short stacking energy: -418.407 Base-Backbone interact. energy: -0.559 local terms energy: -455.132962 where: bonds (distance) C4'-P energy: -85.150 bonds (distance) P-C4' energy: -83.117 flat angles C4'-P-C4' energy: -88.800 flat angles P-C4'-P energy: -71.776 tors. eta vs tors. theta energy: -126.291 Dist. restrs. and SS energy: 37.439 (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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1424.422569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.422569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.128350 (E_RNA) where: Base-Base interactions energy: -989.947 where: short stacking energy: -418.977 Base-Backbone interact. energy: 1.194 local terms energy: -467.375806 where: bonds (distance) C4'-P energy: -83.323 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -102.140 flat angles P-C4'-P energy: -61.134 tors. eta vs tors. theta energy: -141.060 Dist. restrs. and SS energy: 31.706 (S_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: 48 Temperature: 1.100000 Total energy: -1378.943338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.943338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.039736 (E_RNA) where: Base-Base interactions energy: -982.345 where: short stacking energy: -408.950 Base-Backbone interact. energy: -0.667 local terms energy: -427.028594 where: bonds (distance) C4'-P energy: -76.942 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -86.101 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -140.065 Dist. restrs. and SS energy: 31.096 (S_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: 48 Temperature: 1.150000 Total energy: -1380.285808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.285808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.326110 (E_RNA) where: Base-Base interactions energy: -973.060 where: short stacking energy: -394.541 Base-Backbone interact. energy: -0.735 local terms energy: -442.531720 where: bonds (distance) C4'-P energy: -79.576 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -129.125 Dist. restrs. and SS energy: 36.040 (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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1228.661876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.661876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.142271 (E_RNA) where: Base-Base interactions energy: -880.669 where: short stacking energy: -346.229 Base-Backbone interact. energy: 0.948 local terms energy: -395.420721 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -83.663 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -111.227 Dist. restrs. and SS energy: 46.480 (S_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: 48 Temperature: 1.250000 Total energy: -1190.380919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.380919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.142337 (E_RNA) where: Base-Base interactions energy: -823.153 where: short stacking energy: -349.347 Base-Backbone interact. energy: 0.900 local terms energy: -403.889460 where: bonds (distance) C4'-P energy: -74.303 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -124.011 Dist. restrs. and SS energy: 35.761 (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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1090.897706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.897706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.237902 (E_RNA) where: Base-Base interactions energy: -759.455 where: short stacking energy: -304.218 Base-Backbone interact. energy: 0.954 local terms energy: -365.737028 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -108.453 Dist. restrs. and SS energy: 33.340 (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: 48 Temperature: 1.350000 Total energy: -823.729624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.729624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.595000 (E_RNA) where: Base-Base interactions energy: -543.609 where: short stacking energy: -225.955 Base-Backbone interact. energy: 0.338 local terms energy: -327.324622 where: bonds (distance) C4'-P energy: -80.813 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 46.865 (S_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: 49 Temperature: 0.900000 Total energy: -1584.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.657608 (E_RNA) where: Base-Base interactions energy: -1110.777 where: short stacking energy: -450.805 Base-Backbone interact. energy: -1.637 local terms energy: -505.243625 where: bonds (distance) C4'-P energy: -83.002 bonds (distance) P-C4' energy: -97.216 flat angles C4'-P-C4' energy: -100.210 flat angles P-C4'-P energy: -78.138 tors. eta vs tors. theta energy: -146.676 Dist. restrs. and SS energy: 33.280 (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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1506.374104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.374104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.896453 (E_RNA) where: Base-Base interactions energy: -1079.995 where: short stacking energy: -445.452 Base-Backbone interact. energy: 0.942 local terms energy: -466.843018 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -83.751 flat angles C4'-P-C4' energy: -94.758 flat angles P-C4'-P energy: -70.068 tors. eta vs tors. theta energy: -135.084 Dist. restrs. and SS energy: 39.522 (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: 49 Temperature: 1.000000 Total energy: -1468.036425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.036425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.108718 (E_RNA) where: Base-Base interactions energy: -1037.888 where: short stacking energy: -430.985 Base-Backbone interact. energy: 0.331 local terms energy: -465.551213 where: bonds (distance) C4'-P energy: -71.706 bonds (distance) P-C4' energy: -81.457 flat angles C4'-P-C4' energy: -95.620 flat angles P-C4'-P energy: -76.459 tors. eta vs tors. theta energy: -140.309 Dist. restrs. and SS energy: 35.072 (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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1435.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.380260 (E_RNA) where: Base-Base interactions energy: -998.949 where: short stacking energy: -400.846 Base-Backbone interact. energy: -0.594 local terms energy: -472.837390 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -83.473 flat angles C4'-P-C4' energy: -102.471 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -131.751 Dist. restrs. and SS energy: 37.349 (S_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: 49 Temperature: 1.100000 Total energy: -1411.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.101899 (E_RNA) where: Base-Base interactions energy: -984.738 where: short stacking energy: -420.837 Base-Backbone interact. energy: 1.652 local terms energy: -458.016026 where: bonds (distance) C4'-P energy: -83.700 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -96.248 flat angles P-C4'-P energy: -69.322 tors. eta vs tors. theta energy: -145.725 Dist. restrs. and SS energy: 29.944 (S_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: 49 Temperature: 1.150000 Total energy: -1379.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.174204 (E_RNA) where: Base-Base interactions energy: -969.503 where: short stacking energy: -403.028 Base-Backbone interact. energy: -1.149 local terms energy: -444.521642 where: bonds (distance) C4'-P energy: -70.231 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -97.963 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -138.002 Dist. restrs. and SS energy: 35.196 (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: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1248.388001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.809485 (E_RNA) where: Base-Base interactions energy: -873.726 where: short stacking energy: -376.267 Base-Backbone interact. energy: 1.885 local terms energy: -419.968962 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -86.476 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -121.586 Dist. restrs. and SS energy: 43.421 (S_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: 49 Temperature: 1.250000 Total energy: -1181.808736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.808736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.854737 (E_RNA) where: Base-Base interactions energy: -816.164 where: short stacking energy: -337.614 Base-Backbone interact. energy: -1.261 local terms energy: -397.429782 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -124.995 Dist. restrs. and SS energy: 33.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1148.112027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.112027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.330497 (E_RNA) where: Base-Base interactions energy: -788.279 where: short stacking energy: -349.457 Base-Backbone interact. energy: -1.746 local terms energy: -394.305425 where: bonds (distance) C4'-P energy: -72.387 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -84.333 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 36.218 (S_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: 49 Temperature: 1.350000 Total energy: -897.095663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.852320 (E_RNA) where: Base-Base interactions energy: -631.609 where: short stacking energy: -267.403 Base-Backbone interact. energy: -2.598 local terms energy: -319.645106 where: bonds (distance) C4'-P energy: -69.730 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: 56.757 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1557.465970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.465970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.073874 (E_RNA) where: Base-Base interactions energy: -1119.380 where: short stacking energy: -467.359 Base-Backbone interact. energy: -1.059 local terms energy: -472.634725 where: bonds (distance) C4'-P energy: -74.268 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -97.523 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -148.624 Dist. restrs. and SS energy: 35.608 (S_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: 50 Temperature: 0.950000 Total energy: -1519.137400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.137400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.969368 (E_RNA) where: Base-Base interactions energy: -1078.039 where: short stacking energy: -446.632 Base-Backbone interact. energy: 0.283 local terms energy: -480.213821 where: bonds (distance) C4'-P energy: -80.163 bonds (distance) P-C4' energy: -84.338 flat angles C4'-P-C4' energy: -104.980 flat angles P-C4'-P energy: -68.216 tors. eta vs tors. theta energy: -142.516 Dist. restrs. and SS energy: 38.832 (S_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: 50 Temperature: 1.000000 Total energy: -1468.892748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.892748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.968893 (E_RNA) where: Base-Base interactions energy: -1052.207 where: short stacking energy: -439.748 Base-Backbone interact. energy: 0.783 local terms energy: -450.545413 where: bonds (distance) C4'-P energy: -87.595 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -138.467 Dist. restrs. and SS energy: 33.076 (S_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: 50 Temperature: 1.050000 Total energy: -1439.895884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.895884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.083373 (E_RNA) where: Base-Base interactions energy: -1027.867 where: short stacking energy: -412.839 Base-Backbone interact. energy: -1.248 local terms energy: -442.968000 where: bonds (distance) C4'-P energy: -76.516 bonds (distance) P-C4' energy: -83.636 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -126.235 Dist. restrs. and SS energy: 32.187 (S_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: 50 Temperature: 1.100000 Total energy: -1379.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.923685 (E_RNA) where: Base-Base interactions energy: -962.085 where: short stacking energy: -400.569 Base-Backbone interact. energy: -0.056 local terms energy: -445.782934 where: bonds (distance) C4'-P energy: -89.686 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -100.991 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -128.707 Dist. restrs. and SS energy: 28.507 (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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1338.021473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.021473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.894603 (E_RNA) where: Base-Base interactions energy: -950.959 where: short stacking energy: -406.865 Base-Backbone interact. energy: -0.624 local terms energy: -423.310839 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -91.319 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -139.085 Dist. restrs. and SS energy: 36.873 (S_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: 50 Temperature: 1.200000 Total energy: -1239.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.710873 (E_RNA) where: Base-Base interactions energy: -865.597 where: short stacking energy: -354.233 Base-Backbone interact. energy: 1.376 local terms energy: -410.490491 where: bonds (distance) C4'-P energy: -82.554 bonds (distance) P-C4' energy: -79.129 flat angles C4'-P-C4' energy: -81.513 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -115.467 Dist. restrs. and SS energy: 35.702 (S_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: 50 Temperature: 1.250000 Total energy: -1208.417627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.417627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.261381 (E_RNA) where: Base-Base interactions energy: -831.003 where: short stacking energy: -350.834 Base-Backbone interact. energy: -0.602 local terms energy: -414.656301 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -80.908 flat angles C4'-P-C4' energy: -88.482 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -121.932 Dist. restrs. and SS energy: 37.844 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1160.882102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.882102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.764652 (E_RNA) where: Base-Base interactions energy: -814.680 where: short stacking energy: -354.964 Base-Backbone interact. energy: -0.254 local terms energy: -390.830769 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -66.582 flat angles C4'-P-C4' energy: -88.962 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -124.610 Dist. restrs. and SS energy: 44.883 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -883.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.226895 (E_RNA) where: Base-Base interactions energy: -616.360 where: short stacking energy: -239.417 Base-Backbone interact. energy: -3.659 local terms energy: -315.207431 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -74.335 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: 51.585 (S_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: 51 Temperature: 0.900000 Total energy: -1572.309328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.309328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.395827 (E_RNA) where: Base-Base interactions energy: -1096.827 where: short stacking energy: -444.433 Base-Backbone interact. energy: -0.746 local terms energy: -515.822905 where: bonds (distance) C4'-P energy: -102.451 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -104.514 flat angles P-C4'-P energy: -73.327 tors. eta vs tors. theta energy: -139.290 Dist. restrs. and SS energy: 41.086 (S_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: 51 Temperature: 0.950000 Total energy: -1537.715966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.715966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.890061 (E_RNA) where: Base-Base interactions energy: -1079.777 where: short stacking energy: -466.915 Base-Backbone interact. energy: -1.640 local terms energy: -492.472811 where: bonds (distance) C4'-P energy: -95.233 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -106.721 flat angles P-C4'-P energy: -68.768 tors. eta vs tors. theta energy: -142.754 Dist. restrs. and SS energy: 36.174 (S_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: 51 Temperature: 1.000000 Total energy: -1444.424625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.424625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.431250 (E_RNA) where: Base-Base interactions energy: -1029.787 where: short stacking energy: -419.963 Base-Backbone interact. energy: -1.016 local terms energy: -447.627541 where: bonds (distance) C4'-P energy: -83.424 bonds (distance) P-C4' energy: -71.233 flat angles C4'-P-C4' energy: -91.950 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -131.426 Dist. restrs. and SS energy: 34.007 (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: 51 Temperature: 1.050000 Total energy: -1439.238866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.238866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.287618 (E_RNA) where: Base-Base interactions energy: -1021.586 where: short stacking energy: -412.286 Base-Backbone interact. energy: -1.053 local terms energy: -447.648468 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -98.018 flat angles P-C4'-P energy: -58.506 tors. eta vs tors. theta energy: -132.031 Dist. restrs. and SS energy: 31.049 (S_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: 51 Temperature: 1.100000 Total energy: -1371.245612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.245612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.526256 (E_RNA) where: Base-Base interactions energy: -958.254 where: short stacking energy: -393.381 Base-Backbone interact. energy: 1.479 local terms energy: -448.751550 where: bonds (distance) C4'-P energy: -83.357 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -90.757 flat angles P-C4'-P energy: -54.557 tors. eta vs tors. theta energy: -133.172 Dist. restrs. and SS energy: 34.281 (S_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: 51 Temperature: 1.150000 Total energy: -1329.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.904740 (E_RNA) where: Base-Base interactions energy: -937.478 where: short stacking energy: -387.942 Base-Backbone interact. energy: -0.815 local terms energy: -427.611840 where: bonds (distance) C4'-P energy: -84.515 bonds (distance) P-C4' energy: -77.485 flat angles C4'-P-C4' energy: -86.698 flat angles P-C4'-P energy: -50.022 tors. eta vs tors. theta energy: -128.892 Dist. restrs. and SS energy: 36.369 (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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1255.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.324517 (E_RNA) where: Base-Base interactions energy: -865.149 where: short stacking energy: -374.975 Base-Backbone interact. energy: -0.918 local terms energy: -434.257112 where: bonds (distance) C4'-P energy: -77.494 bonds (distance) P-C4' energy: -79.955 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -127.025 Dist. restrs. and SS energy: 44.683 (S_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: 51 Temperature: 1.250000 Total energy: -1202.482879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.482879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.550224 (E_RNA) where: Base-Base interactions energy: -859.901 where: short stacking energy: -361.849 Base-Backbone interact. energy: 1.713 local terms energy: -386.362384 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -124.834 Dist. restrs. and SS energy: 42.067 (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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1118.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.262951 (E_RNA) where: Base-Base interactions energy: -821.200 where: short stacking energy: -311.937 Base-Backbone interact. energy: -1.389 local terms energy: -330.673410 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: 34.771 (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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -936.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.952933 (E_RNA) where: Base-Base interactions energy: -644.921 where: short stacking energy: -277.507 Base-Backbone interact. energy: -0.521 local terms energy: -338.511281 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -85.437 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -77.471 Dist. restrs. and SS energy: 47.904 (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: 52 Temperature: 0.900000 Total energy: -1557.827433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.827433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.521109 (E_RNA) where: Base-Base interactions energy: -1107.552 where: short stacking energy: -467.683 Base-Backbone interact. energy: -0.471 local terms energy: -487.498214 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -92.282 flat angles C4'-P-C4' energy: -101.797 flat angles P-C4'-P energy: -60.941 tors. eta vs tors. theta energy: -146.207 Dist. restrs. and SS energy: 37.694 (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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1536.718734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.801834 (E_RNA) where: Base-Base interactions energy: -1092.551 where: short stacking energy: -448.021 Base-Backbone interact. energy: -0.283 local terms energy: -481.967974 where: bonds (distance) C4'-P energy: -85.683 bonds (distance) P-C4' energy: -79.920 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -142.274 Dist. restrs. and SS energy: 38.083 (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: 52 Temperature: 1.000000 Total energy: -1479.141910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.141910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.940056 (E_RNA) where: Base-Base interactions energy: -1053.176 where: short stacking energy: -432.704 Base-Backbone interact. energy: -1.121 local terms energy: -462.642941 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -93.167 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -137.328 Dist. restrs. and SS energy: 37.798 (S_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: 52 Temperature: 1.050000 Total energy: -1463.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.029268 (E_RNA) where: Base-Base interactions energy: -1031.004 where: short stacking energy: -437.501 Base-Backbone interact. energy: 1.919 local terms energy: -470.944814 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -83.747 flat angles C4'-P-C4' energy: -90.412 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -153.688 Dist. restrs. and SS energy: 36.211 (S_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: 52 Temperature: 1.100000 Total energy: -1408.105081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.105081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.708068 (E_RNA) where: Base-Base interactions energy: -1010.467 where: short stacking energy: -402.511 Base-Backbone interact. energy: -1.817 local terms energy: -432.424811 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -85.972 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -63.597 tors. eta vs tors. theta energy: -130.103 Dist. restrs. and SS energy: 36.603 (S_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: 52 Temperature: 1.150000 Total energy: -1341.130445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.130445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.477323 (E_RNA) where: Base-Base interactions energy: -936.207 where: short stacking energy: -389.169 Base-Backbone interact. energy: 0.855 local terms energy: -442.125208 where: bonds (distance) C4'-P energy: -74.730 bonds (distance) P-C4' energy: -89.613 flat angles C4'-P-C4' energy: -98.759 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -124.381 Dist. restrs. and SS energy: 36.347 (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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1208.015943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.015943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.515051 (E_RNA) where: Base-Base interactions energy: -849.720 where: short stacking energy: -344.606 Base-Backbone interact. energy: -1.399 local terms energy: -394.395479 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -82.186 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -113.469 Dist. restrs. and SS energy: 37.499 (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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1219.319581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.319581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.665649 (E_RNA) where: Base-Base interactions energy: -850.461 where: short stacking energy: -373.775 Base-Backbone interact. energy: -0.905 local terms energy: -413.299945 where: bonds (distance) C4'-P energy: -72.865 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -96.362 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -117.122 Dist. restrs. and SS energy: 45.346 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1132.361392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.361392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.072567 (E_RNA) where: Base-Base interactions energy: -803.545 where: short stacking energy: -323.882 Base-Backbone interact. energy: -0.513 local terms energy: -376.014486 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: 47.711 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -958.316360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.316360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.068535 (E_RNA) where: Base-Base interactions energy: -656.838 where: short stacking energy: -268.465 Base-Backbone interact. energy: -1.832 local terms energy: -352.398156 where: bonds (distance) C4'-P energy: -67.185 bonds (distance) P-C4' energy: -72.249 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: 52.752 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1567.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.803598 (E_RNA) where: Base-Base interactions energy: -1113.674 where: short stacking energy: -463.105 Base-Backbone interact. energy: -0.065 local terms energy: -488.064915 where: bonds (distance) C4'-P energy: -92.502 bonds (distance) P-C4' energy: -91.818 flat angles C4'-P-C4' energy: -97.566 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -144.593 Dist. restrs. and SS energy: 34.744 (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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1562.515395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.515395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.281767 (E_RNA) where: Base-Base interactions energy: -1114.071 where: short stacking energy: -458.439 Base-Backbone interact. energy: -2.053 local terms energy: -484.157908 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -90.616 flat angles C4'-P-C4' energy: -99.722 flat angles P-C4'-P energy: -74.012 tors. eta vs tors. theta energy: -142.000 Dist. restrs. and SS energy: 37.766 (S_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: 53 Temperature: 1.000000 Total energy: -1474.969449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.969449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.833295 (E_RNA) where: Base-Base interactions energy: -1050.189 where: short stacking energy: -436.703 Base-Backbone interact. energy: -2.455 local terms energy: -461.188679 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -97.459 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -143.984 Dist. restrs. and SS energy: 38.864 (S_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: 53 Temperature: 1.050000 Total energy: -1488.793798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.031055 (E_RNA) where: Base-Base interactions energy: -1057.278 where: short stacking energy: -423.242 Base-Backbone interact. energy: -0.563 local terms energy: -468.189506 where: bonds (distance) C4'-P energy: -78.875 bonds (distance) P-C4' energy: -86.867 flat angles C4'-P-C4' energy: -103.929 flat angles P-C4'-P energy: -59.532 tors. eta vs tors. theta energy: -138.987 Dist. restrs. and SS energy: 37.237 (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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1413.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.071061 (E_RNA) where: Base-Base interactions energy: -996.287 where: short stacking energy: -413.127 Base-Backbone interact. energy: -3.069 local terms energy: -449.714868 where: bonds (distance) C4'-P energy: -77.507 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -87.737 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -145.024 Dist. restrs. and SS energy: 36.012 (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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1286.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.748504 (E_RNA) where: Base-Base interactions energy: -931.356 where: short stacking energy: -390.377 Base-Backbone interact. energy: 0.014 local terms energy: -397.406496 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -81.027 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -119.735 Dist. restrs. and SS energy: 42.314 (S_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: 53 Temperature: 1.200000 Total energy: -1307.439416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.439416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.942052 (E_RNA) where: Base-Base interactions energy: -940.242 where: short stacking energy: -381.972 Base-Backbone interact. energy: -0.218 local terms energy: -401.482335 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -92.000 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -125.884 Dist. restrs. and SS energy: 34.503 (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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1216.724562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.724562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.401449 (E_RNA) where: Base-Base interactions energy: -888.074 where: short stacking energy: -349.173 Base-Backbone interact. energy: 2.928 local terms energy: -371.255517 where: bonds (distance) C4'-P energy: -79.609 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -114.854 Dist. restrs. and SS energy: 39.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1134.124104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.124104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.932593 (E_RNA) where: Base-Base interactions energy: -777.240 where: short stacking energy: -330.355 Base-Backbone interact. energy: -1.222 local terms energy: -404.470154 where: bonds (distance) C4'-P energy: -76.927 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -81.251 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -116.631 Dist. restrs. and SS energy: 48.808 (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: 53 Temperature: 1.350000 Total energy: -896.556925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.556925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.822311 (E_RNA) where: Base-Base interactions energy: -649.222 where: short stacking energy: -276.692 Base-Backbone interact. energy: -2.583 local terms energy: -299.017717 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 54.265 (S_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: -1555.656236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.656236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.718339 (E_RNA) where: Base-Base interactions energy: -1093.820 where: short stacking energy: -449.664 Base-Backbone interact. energy: 1.106 local terms energy: -499.004478 where: bonds (distance) C4'-P energy: -88.965 bonds (distance) P-C4' energy: -99.793 flat angles C4'-P-C4' energy: -99.050 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -138.607 Dist. restrs. and SS energy: 36.062 (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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1551.180975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.180975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.351150 (E_RNA) where: Base-Base interactions energy: -1084.080 where: short stacking energy: -451.218 Base-Backbone interact. energy: -1.370 local terms energy: -499.900418 where: bonds (distance) C4'-P energy: -89.176 bonds (distance) P-C4' energy: -90.400 flat angles C4'-P-C4' energy: -107.322 flat angles P-C4'-P energy: -67.879 tors. eta vs tors. theta energy: -145.124 Dist. restrs. and SS energy: 34.170 (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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1503.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.114169 (E_RNA) where: Base-Base interactions energy: -1071.630 where: short stacking energy: -458.925 Base-Backbone interact. energy: -0.663 local terms energy: -468.821624 where: bonds (distance) C4'-P energy: -78.303 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -103.734 flat angles P-C4'-P energy: -66.458 tors. eta vs tors. theta energy: -147.652 Dist. restrs. and SS energy: 37.906 (S_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: -1460.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.315274 (E_RNA) where: Base-Base interactions energy: -1050.172 where: short stacking energy: -443.844 Base-Backbone interact. energy: -1.275 local terms energy: -444.867650 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -73.144 flat angles C4'-P-C4' energy: -98.885 flat angles P-C4'-P energy: -59.028 tors. eta vs tors. theta energy: -139.469 Dist. restrs. and SS energy: 36.139 (S_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: 54 Temperature: 1.100000 Total energy: -1443.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.419686 (E_RNA) where: Base-Base interactions energy: -1008.264 where: short stacking energy: -432.492 Base-Backbone interact. energy: -0.067 local terms energy: -469.089165 where: bonds (distance) C4'-P energy: -82.465 bonds (distance) P-C4' energy: -76.148 flat angles C4'-P-C4' energy: -100.865 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -148.551 Dist. restrs. and SS energy: 34.181 (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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1316.707317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.707317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.255237 (E_RNA) where: Base-Base interactions energy: -927.954 where: short stacking energy: -388.586 Base-Backbone interact. energy: -0.505 local terms energy: -424.796773 where: bonds (distance) C4'-P energy: -75.710 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -99.443 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -127.144 Dist. restrs. and SS energy: 36.548 (S_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: 54 Temperature: 1.200000 Total energy: -1305.181160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.181160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.727065 (E_RNA) where: Base-Base interactions energy: -921.679 where: short stacking energy: -384.740 Base-Backbone interact. energy: -0.581 local terms energy: -423.466714 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -72.676 flat angles C4'-P-C4' energy: -81.841 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -129.941 Dist. restrs. and SS energy: 40.546 (S_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: 54 Temperature: 1.250000 Total energy: -1219.150874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.150874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.493055 (E_RNA) where: Base-Base interactions energy: -885.076 where: short stacking energy: -350.877 Base-Backbone interact. energy: -1.337 local terms energy: -377.079382 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -81.769 flat angles P-C4'-P energy: -52.705 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: 44.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1111.937423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.937423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.886211 (E_RNA) where: Base-Base interactions energy: -780.212 where: short stacking energy: -330.340 Base-Backbone interact. energy: 1.088 local terms energy: -377.761939 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -57.567 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 44.949 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -886.107519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.107519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.337353 (E_RNA) where: Base-Base interactions energy: -610.503 where: short stacking energy: -251.193 Base-Backbone interact. energy: 0.489 local terms energy: -318.323360 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: 42.230 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1561.743447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.743447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.509377 (E_RNA) where: Base-Base interactions energy: -1088.065 where: short stacking energy: -443.794 Base-Backbone interact. energy: -1.052 local terms energy: -509.393153 where: bonds (distance) C4'-P energy: -90.549 bonds (distance) P-C4' energy: -94.081 flat angles C4'-P-C4' energy: -107.008 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -147.675 Dist. restrs. and SS energy: 36.766 (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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1530.490990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.490990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.961224 (E_RNA) where: Base-Base interactions energy: -1090.424 where: short stacking energy: -445.801 Base-Backbone interact. energy: -0.640 local terms energy: -476.897215 where: bonds (distance) C4'-P energy: -78.762 bonds (distance) P-C4' energy: -94.821 flat angles C4'-P-C4' energy: -101.113 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -140.264 Dist. restrs. and SS energy: 37.470 (S_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: 55 Temperature: 1.000000 Total energy: -1495.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.863651 (E_RNA) where: Base-Base interactions energy: -1051.745 where: short stacking energy: -454.617 Base-Backbone interact. energy: 0.315 local terms energy: -481.433755 where: bonds (distance) C4'-P energy: -82.290 bonds (distance) P-C4' energy: -97.117 flat angles C4'-P-C4' energy: -91.568 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -141.220 Dist. restrs. and SS energy: 37.018 (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: 55 Temperature: 1.050000 Total energy: -1437.337916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.337916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.586865 (E_RNA) where: Base-Base interactions energy: -1013.269 where: short stacking energy: -429.087 Base-Backbone interact. energy: -1.746 local terms energy: -456.571886 where: bonds (distance) C4'-P energy: -89.259 bonds (distance) P-C4' energy: -83.083 flat angles C4'-P-C4' energy: -81.225 flat angles P-C4'-P energy: -60.481 tors. eta vs tors. theta energy: -142.524 Dist. restrs. and SS energy: 34.249 (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: 55 Temperature: 1.100000 Total energy: -1396.791051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.284938 (E_RNA) where: Base-Base interactions energy: -988.497 where: short stacking energy: -419.064 Base-Backbone interact. energy: -2.124 local terms energy: -441.664212 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -135.384 Dist. restrs. and SS energy: 35.494 (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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1349.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.380127 (E_RNA) where: Base-Base interactions energy: -948.803 where: short stacking energy: -402.991 Base-Backbone interact. energy: -0.818 local terms energy: -433.758538 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -69.353 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -133.606 Dist. restrs. and SS energy: 33.533 (S_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: 55 Temperature: 1.200000 Total energy: -1295.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.737381 (E_RNA) where: Base-Base interactions energy: -905.044 where: short stacking energy: -394.308 Base-Backbone interact. energy: -0.218 local terms energy: -427.475002 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -99.133 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 37.337 (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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1184.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.447892 (E_RNA) where: Base-Base interactions energy: -842.921 where: short stacking energy: -345.956 Base-Backbone interact. energy: -1.330 local terms energy: -387.196691 where: bonds (distance) C4'-P energy: -78.058 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -78.381 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -107.749 Dist. restrs. and SS energy: 47.203 (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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1116.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.418391 (E_RNA) where: Base-Base interactions energy: -793.671 where: short stacking energy: -328.538 Base-Backbone interact. energy: 0.603 local terms energy: -375.350182 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -68.858 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -107.495 Dist. restrs. and SS energy: 52.015 (S_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: -919.362088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.362088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.019835 (E_RNA) where: Base-Base interactions energy: -648.319 where: short stacking energy: -257.310 Base-Backbone interact. energy: -0.542 local terms energy: -329.158312 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -71.901 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 58.658 (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: 56 Temperature: 0.900000 Total energy: -1569.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.115528 (E_RNA) where: Base-Base interactions energy: -1111.124 where: short stacking energy: -465.113 Base-Backbone interact. energy: -0.875 local terms energy: -489.116473 where: bonds (distance) C4'-P energy: -85.031 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -100.001 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -144.800 Dist. restrs. and SS energy: 32.056 (S_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: 56 Temperature: 0.950000 Total energy: -1537.467971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.467971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.714603 (E_RNA) where: Base-Base interactions energy: -1092.547 where: short stacking energy: -446.206 Base-Backbone interact. energy: 0.629 local terms energy: -481.796939 where: bonds (distance) C4'-P energy: -79.092 bonds (distance) P-C4' energy: -98.797 flat angles C4'-P-C4' energy: -98.670 flat angles P-C4'-P energy: -69.275 tors. eta vs tors. theta energy: -135.963 Dist. restrs. and SS energy: 36.247 (S_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: 56 Temperature: 1.000000 Total energy: -1499.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.113975 (E_RNA) where: Base-Base interactions energy: -1067.399 where: short stacking energy: -438.288 Base-Backbone interact. energy: -0.668 local terms energy: -460.047416 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -89.576 flat angles C4'-P-C4' energy: -92.280 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -136.802 Dist. restrs. and SS energy: 28.519 (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: 56 Temperature: 1.050000 Total energy: -1454.268396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.268396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.923022 (E_RNA) where: Base-Base interactions energy: -1048.938 where: short stacking energy: -435.931 Base-Backbone interact. energy: -1.326 local terms energy: -442.659817 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -86.253 flat angles C4'-P-C4' energy: -97.420 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -139.090 Dist. restrs. and SS energy: 38.655 (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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1400.275435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.275435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.092946 (E_RNA) where: Base-Base interactions energy: -997.521 where: short stacking energy: -426.993 Base-Backbone interact. energy: -1.099 local terms energy: -437.473305 where: bonds (distance) C4'-P energy: -79.172 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -81.136 flat angles P-C4'-P energy: -65.124 tors. eta vs tors. theta energy: -133.612 Dist. restrs. and SS energy: 35.818 (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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1339.332601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.332601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.024975 (E_RNA) where: Base-Base interactions energy: -938.839 where: short stacking energy: -394.277 Base-Backbone interact. energy: 0.819 local terms energy: -433.004508 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -64.207 tors. eta vs tors. theta energy: -133.520 Dist. restrs. and SS energy: 31.692 (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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1294.623461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.623461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.490564 (E_RNA) where: Base-Base interactions energy: -901.708 where: short stacking energy: -377.142 Base-Backbone interact. energy: -3.746 local terms energy: -426.036779 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -86.024 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -127.320 Dist. restrs. and SS energy: 36.867 (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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1203.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.131522 (E_RNA) where: Base-Base interactions energy: -871.342 where: short stacking energy: -350.627 Base-Backbone interact. energy: 3.340 local terms energy: -374.128734 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: 38.315 (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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1172.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.965842 (E_RNA) where: Base-Base interactions energy: -832.274 where: short stacking energy: -351.617 Base-Backbone interact. energy: 0.724 local terms energy: -387.415889 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -80.175 flat angles C4'-P-C4' energy: -81.205 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -115.284 Dist. restrs. and SS energy: 46.253 (S_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: 56 Temperature: 1.350000 Total energy: -913.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.309552 (E_RNA) where: Base-Base interactions energy: -631.278 where: short stacking energy: -261.843 Base-Backbone interact. energy: -1.619 local terms energy: -338.413280 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -72.676 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -85.085 Dist. restrs. and SS energy: 57.746 (S_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: 57 Temperature: 0.900000 Total energy: -1552.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.496194 (E_RNA) where: Base-Base interactions energy: -1097.326 where: short stacking energy: -459.761 Base-Backbone interact. energy: 1.973 local terms energy: -496.142396 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -91.271 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -74.917 tors. eta vs tors. theta energy: -142.496 Dist. restrs. and SS energy: 39.269 (S_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: 57 Temperature: 0.950000 Total energy: -1541.632444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.632444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.673697 (E_RNA) where: Base-Base interactions energy: -1109.627 where: short stacking energy: -454.180 Base-Backbone interact. energy: 1.508 local terms energy: -467.554757 where: bonds (distance) C4'-P energy: -81.370 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -99.513 flat angles P-C4'-P energy: -67.519 tors. eta vs tors. theta energy: -140.618 Dist. restrs. and SS energy: 34.041 (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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1543.051175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.051175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.511482 (E_RNA) where: Base-Base interactions energy: -1080.576 where: short stacking energy: -461.073 Base-Backbone interact. energy: -1.232 local terms energy: -496.703390 where: bonds (distance) C4'-P energy: -82.532 bonds (distance) P-C4' energy: -94.389 flat angles C4'-P-C4' energy: -95.439 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -153.982 Dist. restrs. and SS energy: 35.460 (S_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: 57 Temperature: 1.050000 Total energy: -1416.367365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.367365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.804385 (E_RNA) where: Base-Base interactions energy: -998.417 where: short stacking energy: -393.331 Base-Backbone interact. energy: -1.444 local terms energy: -451.943533 where: bonds (distance) C4'-P energy: -81.770 bonds (distance) P-C4' energy: -89.346 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -61.281 tors. eta vs tors. theta energy: -133.346 Dist. restrs. and SS energy: 35.437 (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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1414.625411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.625411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.005844 (E_RNA) where: Base-Base interactions energy: -998.532 where: short stacking energy: -402.966 Base-Backbone interact. energy: -0.583 local terms energy: -448.891125 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -95.817 flat angles C4'-P-C4' energy: -95.142 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -131.433 Dist. restrs. and SS energy: 33.380 (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: 57 Temperature: 1.150000 Total energy: -1338.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.507822 (E_RNA) where: Base-Base interactions energy: -938.472 where: short stacking energy: -384.423 Base-Backbone interact. energy: 0.908 local terms energy: -434.943511 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -92.117 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -126.053 Dist. restrs. and SS energy: 33.736 (S_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: 57 Temperature: 1.200000 Total energy: -1304.969476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.969476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.741274 (E_RNA) where: Base-Base interactions energy: -938.378 where: short stacking energy: -392.724 Base-Backbone interact. energy: 2.107 local terms energy: -405.470706 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -134.081 Dist. restrs. and SS energy: 36.772 (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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1232.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.091820 (E_RNA) where: Base-Base interactions energy: -878.552 where: short stacking energy: -372.654 Base-Backbone interact. energy: 4.260 local terms energy: -400.799375 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -80.579 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -126.295 Dist. restrs. and SS energy: 42.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1177.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.083912 (E_RNA) where: Base-Base interactions energy: -830.757 where: short stacking energy: -343.627 Base-Backbone interact. energy: -0.240 local terms energy: -393.087429 where: bonds (distance) C4'-P energy: -67.862 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -119.262 Dist. restrs. and SS energy: 46.699 (S_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: 57 Temperature: 1.350000 Total energy: -931.535175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.535175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.244778 (E_RNA) where: Base-Base interactions energy: -633.585 where: short stacking energy: -262.447 Base-Backbone interact. energy: -2.416 local terms energy: -341.244065 where: bonds (distance) C4'-P energy: -83.019 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -77.225 Dist. restrs. and SS energy: 45.710 (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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1586.573684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.573684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.041523 (E_RNA) where: Base-Base interactions energy: -1107.701 where: short stacking energy: -468.632 Base-Backbone interact. energy: -1.799 local terms energy: -512.541549 where: bonds (distance) C4'-P energy: -98.877 bonds (distance) P-C4' energy: -91.101 flat angles C4'-P-C4' energy: -107.262 flat angles P-C4'-P energy: -68.984 tors. eta vs tors. theta energy: -146.318 Dist. restrs. and SS energy: 35.468 (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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1525.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.853195 (E_RNA) where: Base-Base interactions energy: -1087.531 where: short stacking energy: -433.327 Base-Backbone interact. energy: -1.009 local terms energy: -475.313205 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -78.398 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -75.743 tors. eta vs tors. theta energy: -142.077 Dist. restrs. and SS energy: 38.513 (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: 58 Temperature: 1.000000 Total energy: -1504.454927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.454927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.043470 (E_RNA) where: Base-Base interactions energy: -1051.482 where: short stacking energy: -439.303 Base-Backbone interact. energy: 0.900 local terms energy: -488.461321 where: bonds (distance) C4'-P energy: -85.525 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -69.324 tors. eta vs tors. theta energy: -151.242 Dist. restrs. and SS energy: 34.589 (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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1435.699267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.699267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.009797 (E_RNA) where: Base-Base interactions energy: -1017.124 where: short stacking energy: -429.957 Base-Backbone interact. energy: -0.369 local terms energy: -457.516720 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -86.759 flat angles C4'-P-C4' energy: -88.286 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -137.231 Dist. restrs. and SS energy: 39.311 (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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1407.036436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.036436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.388798 (E_RNA) where: Base-Base interactions energy: -1016.894 where: short stacking energy: -428.616 Base-Backbone interact. energy: 4.153 local terms energy: -435.647477 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -64.464 tors. eta vs tors. theta energy: -133.355 Dist. restrs. and SS energy: 41.352 (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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1313.476025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.476025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.146211 (E_RNA) where: Base-Base interactions energy: -911.607 where: short stacking energy: -398.061 Base-Backbone interact. energy: -1.818 local terms energy: -434.722107 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -77.431 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -68.286 tors. eta vs tors. theta energy: -135.166 Dist. restrs. and SS energy: 34.670 (S_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: 58 Temperature: 1.200000 Total energy: -1327.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.935746 (E_RNA) where: Base-Base interactions energy: -931.522 where: short stacking energy: -380.348 Base-Backbone interact. energy: 1.278 local terms energy: -432.691336 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -89.263 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -140.497 Dist. restrs. and SS energy: 35.700 (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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1167.819289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.819289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.857894 (E_RNA) where: Base-Base interactions energy: -831.744 where: short stacking energy: -350.864 Base-Backbone interact. energy: -0.638 local terms energy: -383.475437 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -69.303 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -61.965 tors. eta vs tors. theta energy: -115.212 Dist. restrs. and SS energy: 48.039 (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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1181.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.231878 (E_RNA) where: Base-Base interactions energy: -817.619 where: short stacking energy: -344.619 Base-Backbone interact. energy: 2.791 local terms energy: -404.403836 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -81.438 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -62.742 tors. eta vs tors. theta energy: -104.208 Dist. restrs. and SS energy: 37.686 (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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -893.912372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.912372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.490491 (E_RNA) where: Base-Base interactions energy: -607.299 where: short stacking energy: -261.979 Base-Backbone interact. energy: 1.271 local terms energy: -348.461635 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: 60.578 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1570.992311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.359605 (E_RNA) where: Base-Base interactions energy: -1097.021 where: short stacking energy: -463.118 Base-Backbone interact. energy: -1.623 local terms energy: -507.715413 where: bonds (distance) C4'-P energy: -86.675 bonds (distance) P-C4' energy: -92.967 flat angles C4'-P-C4' energy: -111.970 flat angles P-C4'-P energy: -67.443 tors. eta vs tors. theta energy: -148.662 Dist. restrs. and SS energy: 35.367 (S_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: 59 Temperature: 0.950000 Total energy: -1533.293395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.293395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.483584 (E_RNA) where: Base-Base interactions energy: -1066.329 where: short stacking energy: -463.532 Base-Backbone interact. energy: -1.653 local terms energy: -496.501613 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -91.238 flat angles C4'-P-C4' energy: -110.169 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -146.328 Dist. restrs. and SS energy: 31.190 (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: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1504.341772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.729235 (E_RNA) where: Base-Base interactions energy: -1076.218 where: short stacking energy: -445.093 Base-Backbone interact. energy: -2.468 local terms energy: -461.043135 where: bonds (distance) C4'-P energy: -77.360 bonds (distance) P-C4' energy: -79.191 flat angles C4'-P-C4' energy: -91.501 flat angles P-C4'-P energy: -69.664 tors. eta vs tors. theta energy: -143.327 Dist. restrs. and SS energy: 35.387 (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: 59 Temperature: 1.050000 Total energy: -1428.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.840470 (E_RNA) where: Base-Base interactions energy: -982.986 where: short stacking energy: -412.252 Base-Backbone interact. energy: -1.415 local terms energy: -484.439851 where: bonds (distance) C4'-P energy: -83.995 bonds (distance) P-C4' energy: -96.658 flat angles C4'-P-C4' energy: -102.160 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -142.552 Dist. restrs. and SS energy: 39.938 (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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1393.977575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.977575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.979825 (E_RNA) where: Base-Base interactions energy: -966.057 where: short stacking energy: -413.759 Base-Backbone interact. energy: -2.901 local terms energy: -460.021939 where: bonds (distance) C4'-P energy: -79.708 bonds (distance) P-C4' energy: -92.226 flat angles C4'-P-C4' energy: -89.731 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -135.137 Dist. restrs. and SS energy: 35.002 (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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1311.437610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.437610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.772410 (E_RNA) where: Base-Base interactions energy: -939.157 where: short stacking energy: -409.177 Base-Backbone interact. energy: 0.421 local terms energy: -405.036361 where: bonds (distance) C4'-P energy: -79.156 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -89.802 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -124.364 Dist. restrs. and SS energy: 32.335 (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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1263.483287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.483287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.188487 (E_RNA) where: Base-Base interactions energy: -884.003 where: short stacking energy: -376.372 Base-Backbone interact. energy: -0.966 local terms energy: -419.219514 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -98.547 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -126.360 Dist. restrs. and SS energy: 40.705 (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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1232.556093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.556093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.587575 (E_RNA) where: Base-Base interactions energy: -877.250 where: short stacking energy: -348.541 Base-Backbone interact. energy: 5.733 local terms energy: -398.070585 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -77.017 flat angles P-C4'-P energy: -63.322 tors. eta vs tors. theta energy: -121.370 Dist. restrs. and SS energy: 37.031 (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: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1132.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.742059 (E_RNA) where: Base-Base interactions energy: -780.892 where: short stacking energy: -345.516 Base-Backbone interact. energy: -1.934 local terms energy: -389.915562 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -79.510 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -117.434 Dist. restrs. and SS energy: 40.146 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -892.588077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.588077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.582704 (E_RNA) where: Base-Base interactions energy: -613.999 where: short stacking energy: -267.357 Base-Backbone interact. energy: -2.861 local terms energy: -330.722989 where: bonds (distance) C4'-P energy: -81.806 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 54.995 (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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1551.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.673525 (E_RNA) where: Base-Base interactions energy: -1071.049 where: short stacking energy: -438.262 Base-Backbone interact. energy: -1.334 local terms energy: -513.290819 where: bonds (distance) C4'-P energy: -95.979 bonds (distance) P-C4' energy: -100.399 flat angles C4'-P-C4' energy: -102.388 flat angles P-C4'-P energy: -69.351 tors. eta vs tors. theta energy: -145.174 Dist. restrs. and SS energy: 33.961 (S_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: 60 Temperature: 0.950000 Total energy: -1526.737369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.737369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.958398 (E_RNA) where: Base-Base interactions energy: -1084.863 where: short stacking energy: -454.379 Base-Backbone interact. energy: -1.865 local terms energy: -474.230389 where: bonds (distance) C4'-P energy: -80.566 bonds (distance) P-C4' energy: -85.773 flat angles C4'-P-C4' energy: -99.417 flat angles P-C4'-P energy: -66.459 tors. eta vs tors. theta energy: -142.016 Dist. restrs. and SS energy: 34.221 (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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1511.783058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.783058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.284431 (E_RNA) where: Base-Base interactions energy: -1062.621 where: short stacking energy: -428.591 Base-Backbone interact. energy: 0.196 local terms energy: -483.858874 where: bonds (distance) C4'-P energy: -95.496 bonds (distance) P-C4' energy: -79.499 flat angles C4'-P-C4' energy: -108.366 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -142.339 Dist. restrs. and SS energy: 34.501 (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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1450.502493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.502493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.076832 (E_RNA) where: Base-Base interactions energy: -1031.391 where: short stacking energy: -443.207 Base-Backbone interact. energy: 0.500 local terms energy: -460.186053 where: bonds (distance) C4'-P energy: -84.337 bonds (distance) P-C4' energy: -93.967 flat angles C4'-P-C4' energy: -98.326 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -130.502 Dist. restrs. and SS energy: 40.574 (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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1365.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.257235 (E_RNA) where: Base-Base interactions energy: -953.426 where: short stacking energy: -403.675 Base-Backbone interact. energy: 0.709 local terms energy: -447.540149 where: bonds (distance) C4'-P energy: -83.466 bonds (distance) P-C4' energy: -80.825 flat angles C4'-P-C4' energy: -92.695 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -136.394 Dist. restrs. and SS energy: 34.865 (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: 60 Temperature: 1.150000 Total energy: -1362.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.671611 (E_RNA) where: Base-Base interactions energy: -955.024 where: short stacking energy: -420.758 Base-Backbone interact. energy: -1.797 local terms energy: -450.850979 where: bonds (distance) C4'-P energy: -79.651 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -96.824 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -143.781 Dist. restrs. and SS energy: 45.329 (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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1269.523915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.523915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.204005 (E_RNA) where: Base-Base interactions energy: -887.306 where: short stacking energy: -361.017 Base-Backbone interact. energy: -0.852 local terms energy: -412.046378 where: bonds (distance) C4'-P energy: -84.639 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -122.592 Dist. restrs. and SS energy: 30.680 (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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1220.295301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.295301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.536929 (E_RNA) where: Base-Base interactions energy: -854.328 where: short stacking energy: -365.135 Base-Backbone interact. energy: 1.674 local terms energy: -404.883057 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -72.582 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: 37.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1113.538414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.538414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.548794 (E_RNA) where: Base-Base interactions energy: -807.457 where: short stacking energy: -334.069 Base-Backbone interact. energy: -2.260 local terms energy: -358.831522 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -79.914 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -104.401 Dist. restrs. and SS energy: 55.010 (S_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: 60 Temperature: 1.350000 Total energy: -758.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.994614 (E_RNA) where: Base-Base interactions energy: -526.776 where: short stacking energy: -255.363 Base-Backbone interact. energy: 3.771 local terms energy: -299.989383 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 64.424 (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: 61 Temperature: 0.900000 Total energy: -1608.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.022918 (E_RNA) where: Base-Base interactions energy: -1123.530 where: short stacking energy: -477.730 Base-Backbone interact. energy: -2.464 local terms energy: -519.028833 where: bonds (distance) C4'-P energy: -85.992 bonds (distance) P-C4' energy: -101.444 flat angles C4'-P-C4' energy: -104.235 flat angles P-C4'-P energy: -70.076 tors. eta vs tors. theta energy: -157.282 Dist. restrs. and SS energy: 37.014 (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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1563.138731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.138731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.328786 (E_RNA) where: Base-Base interactions energy: -1095.313 where: short stacking energy: -438.029 Base-Backbone interact. energy: -1.027 local terms energy: -502.988777 where: bonds (distance) C4'-P energy: -89.181 bonds (distance) P-C4' energy: -98.280 flat angles C4'-P-C4' energy: -101.522 flat angles P-C4'-P energy: -72.713 tors. eta vs tors. theta energy: -141.293 Dist. restrs. and SS energy: 36.190 (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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1482.311435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.311435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.124604 (E_RNA) where: Base-Base interactions energy: -1060.893 where: short stacking energy: -446.734 Base-Backbone interact. energy: -1.033 local terms energy: -459.197817 where: bonds (distance) C4'-P energy: -79.348 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -89.122 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -136.911 Dist. restrs. and SS energy: 38.813 (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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1453.176546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.176546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.003954 (E_RNA) where: Base-Base interactions energy: -1021.646 where: short stacking energy: -418.592 Base-Backbone interact. energy: 0.171 local terms energy: -469.529354 where: bonds (distance) C4'-P energy: -84.777 bonds (distance) P-C4' energy: -78.735 flat angles C4'-P-C4' energy: -100.436 flat angles P-C4'-P energy: -67.425 tors. eta vs tors. theta energy: -138.157 Dist. restrs. and SS energy: 37.827 (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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1388.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.485550 (E_RNA) where: Base-Base interactions energy: -965.363 where: short stacking energy: -408.546 Base-Backbone interact. energy: 2.346 local terms energy: -462.468381 where: bonds (distance) C4'-P energy: -79.783 bonds (distance) P-C4' energy: -90.548 flat angles C4'-P-C4' energy: -93.277 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -135.340 Dist. restrs. and SS energy: 36.511 (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: 61 Temperature: 1.150000 Total energy: -1344.120962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.120962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.161247 (E_RNA) where: Base-Base interactions energy: -951.264 where: short stacking energy: -382.929 Base-Backbone interact. energy: -1.307 local terms energy: -423.589732 where: bonds (distance) C4'-P energy: -68.313 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -64.302 tors. eta vs tors. theta energy: -136.178 Dist. restrs. and SS energy: 32.040 (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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1293.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.275627 (E_RNA) where: Base-Base interactions energy: -951.821 where: short stacking energy: -366.284 Base-Backbone interact. energy: 0.287 local terms energy: -380.741845 where: bonds (distance) C4'-P energy: -63.159 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -123.612 Dist. restrs. and SS energy: 39.179 (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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1207.321295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.321295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.662624 (E_RNA) where: Base-Base interactions energy: -855.722 where: short stacking energy: -348.861 Base-Backbone interact. energy: 4.863 local terms energy: -397.803034 where: bonds (distance) C4'-P energy: -66.920 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -82.709 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -109.371 Dist. restrs. and SS energy: 41.341 (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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1162.283535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.283535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.235334 (E_RNA) where: Base-Base interactions energy: -790.446 where: short stacking energy: -329.451 Base-Backbone interact. energy: -1.096 local terms energy: -413.692584 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -88.123 flat angles C4'-P-C4' energy: -83.113 flat angles P-C4'-P energy: -49.452 tors. eta vs tors. theta energy: -114.547 Dist. restrs. and SS energy: 42.952 (S_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: 61 Temperature: 1.350000 Total energy: -801.741480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.741480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.823677 (E_RNA) where: Base-Base interactions energy: -564.802 where: short stacking energy: -235.419 Base-Backbone interact. energy: 1.307 local terms energy: -297.329267 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 59.082 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1591.619183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.619183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.269358 (E_RNA) where: Base-Base interactions energy: -1144.519 where: short stacking energy: -460.050 Base-Backbone interact. energy: 0.003 local terms energy: -481.753226 where: bonds (distance) C4'-P energy: -96.599 bonds (distance) P-C4' energy: -80.995 flat angles C4'-P-C4' energy: -85.967 flat angles P-C4'-P energy: -68.252 tors. eta vs tors. theta energy: -149.941 Dist. restrs. and SS energy: 34.650 (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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1538.283551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.283551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.590637 (E_RNA) where: Base-Base interactions energy: -1061.169 where: short stacking energy: -444.712 Base-Backbone interact. energy: -1.825 local terms energy: -509.596834 where: bonds (distance) C4'-P energy: -92.044 bonds (distance) P-C4' energy: -104.579 flat angles C4'-P-C4' energy: -96.248 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -145.094 Dist. restrs. and SS energy: 34.307 (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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1511.845805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.845805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.045075 (E_RNA) where: Base-Base interactions energy: -1075.723 where: short stacking energy: -429.455 Base-Backbone interact. energy: -1.983 local terms energy: -474.338646 where: bonds (distance) C4'-P energy: -85.422 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -101.476 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -142.442 Dist. restrs. and SS energy: 40.199 (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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1432.047434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.047434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.569530 (E_RNA) where: Base-Base interactions energy: -995.786 where: short stacking energy: -412.610 Base-Backbone interact. energy: 2.523 local terms energy: -476.306202 where: bonds (distance) C4'-P energy: -96.321 bonds (distance) P-C4' energy: -88.582 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -67.828 tors. eta vs tors. theta energy: -131.828 Dist. restrs. and SS energy: 37.522 (S_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: 62 Temperature: 1.100000 Total energy: -1379.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.879421 (E_RNA) where: Base-Base interactions energy: -970.349 where: short stacking energy: -399.982 Base-Backbone interact. energy: -1.899 local terms energy: -440.631495 where: bonds (distance) C4'-P energy: -89.898 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -85.024 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -129.599 Dist. restrs. and SS energy: 33.057 (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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1370.074234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.074234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.277838 (E_RNA) where: Base-Base interactions energy: -960.906 where: short stacking energy: -403.800 Base-Backbone interact. energy: -1.727 local terms energy: -446.644161 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -78.503 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -64.623 tors. eta vs tors. theta energy: -132.597 Dist. restrs. and SS energy: 39.204 (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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1329.474945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.474945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.671219 (E_RNA) where: Base-Base interactions energy: -968.312 where: short stacking energy: -386.681 Base-Backbone interact. energy: -0.420 local terms energy: -396.939207 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -81.378 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -125.402 Dist. restrs. and SS energy: 36.196 (S_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: 62 Temperature: 1.250000 Total energy: -1222.927520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.927520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.461415 (E_RNA) where: Base-Base interactions energy: -863.048 where: short stacking energy: -358.115 Base-Backbone interact. energy: -0.235 local terms energy: -395.178705 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -119.649 Dist. restrs. and SS energy: 35.534 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1206.375694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.375694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.256299 (E_RNA) where: Base-Base interactions energy: -863.141 where: short stacking energy: -360.223 Base-Backbone interact. energy: -1.360 local terms energy: -383.755655 where: bonds (distance) C4'-P energy: -74.895 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -74.995 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -127.587 Dist. restrs. and SS energy: 41.881 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -796.840343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.840343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.606984 (E_RNA) where: Base-Base interactions energy: -535.221 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.629 local terms energy: -310.756164 where: bonds (distance) C4'-P energy: -67.384 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 49.767 (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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1593.045801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.045801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.175182 (E_RNA) where: Base-Base interactions energy: -1125.643 where: short stacking energy: -470.422 Base-Backbone interact. energy: -0.336 local terms energy: -505.196223 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -99.261 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -148.264 Dist. restrs. and SS energy: 38.129 (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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1535.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.884312 (E_RNA) where: Base-Base interactions energy: -1070.066 where: short stacking energy: -453.620 Base-Backbone interact. energy: -2.050 local terms energy: -496.768962 where: bonds (distance) C4'-P energy: -96.941 bonds (distance) P-C4' energy: -83.857 flat angles C4'-P-C4' energy: -104.607 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -146.397 Dist. restrs. and SS energy: 33.350 (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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1498.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.464576 (E_RNA) where: Base-Base interactions energy: -1049.244 where: short stacking energy: -434.748 Base-Backbone interact. energy: -3.020 local terms energy: -490.200328 where: bonds (distance) C4'-P energy: -97.457 bonds (distance) P-C4' energy: -97.528 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -141.801 Dist. restrs. and SS energy: 43.545 (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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1458.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.361287 (E_RNA) where: Base-Base interactions energy: -1038.454 where: short stacking energy: -424.672 Base-Backbone interact. energy: -2.400 local terms energy: -455.507134 where: bonds (distance) C4'-P energy: -77.395 bonds (distance) P-C4' energy: -72.320 flat angles C4'-P-C4' energy: -95.615 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -140.981 Dist. restrs. and SS energy: 38.093 (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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1429.825120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.825120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.784175 (E_RNA) where: Base-Base interactions energy: -1009.324 where: short stacking energy: -404.390 Base-Backbone interact. energy: -1.138 local terms energy: -452.321945 where: bonds (distance) C4'-P energy: -73.943 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -135.012 Dist. restrs. and SS energy: 32.959 (S_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: 63 Temperature: 1.150000 Total energy: -1369.643275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.643275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.011532 (E_RNA) where: Base-Base interactions energy: -957.203 where: short stacking energy: -395.017 Base-Backbone interact. energy: 1.201 local terms energy: -446.009635 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -135.806 Dist. restrs. and SS energy: 32.368 (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: 63 Temperature: 1.200000 Total energy: -1325.033802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.033802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.812428 (E_RNA) where: Base-Base interactions energy: -925.954 where: short stacking energy: -384.087 Base-Backbone interact. energy: -0.260 local terms energy: -433.598909 where: bonds (distance) C4'-P energy: -81.690 bonds (distance) P-C4' energy: -73.355 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -133.582 Dist. restrs. and SS energy: 34.779 (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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1220.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.913860 (E_RNA) where: Base-Base interactions energy: -863.312 where: short stacking energy: -359.347 Base-Backbone interact. energy: 1.001 local terms energy: -398.603032 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -74.550 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -62.404 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: 40.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1175.034950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.034950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.677534 (E_RNA) where: Base-Base interactions energy: -825.451 where: short stacking energy: -323.770 Base-Backbone interact. energy: 3.266 local terms energy: -405.492267 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -68.017 flat angles C4'-P-C4' energy: -90.191 flat angles P-C4'-P energy: -66.654 tors. eta vs tors. theta energy: -114.143 Dist. restrs. and SS energy: 52.643 (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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -793.321971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.321971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.459837 (E_RNA) where: Base-Base interactions energy: -540.148 where: short stacking energy: -219.958 Base-Backbone interact. energy: -0.365 local terms energy: -315.946410 where: bonds (distance) C4'-P energy: -83.081 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 63.138 (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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1604.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.943191 (E_RNA) where: Base-Base interactions energy: -1126.276 where: short stacking energy: -476.569 Base-Backbone interact. energy: -0.834 local terms energy: -510.833551 where: bonds (distance) C4'-P energy: -90.613 bonds (distance) P-C4' energy: -90.629 flat angles C4'-P-C4' energy: -106.844 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -153.894 Dist. restrs. and SS energy: 33.839 (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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1524.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.308734 (E_RNA) where: Base-Base interactions energy: -1067.580 where: short stacking energy: -445.692 Base-Backbone interact. energy: 0.088 local terms energy: -494.816735 where: bonds (distance) C4'-P energy: -93.770 bonds (distance) P-C4' energy: -93.923 flat angles C4'-P-C4' energy: -98.813 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -140.721 Dist. restrs. and SS energy: 37.638 (S_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: 64 Temperature: 1.000000 Total energy: -1476.321443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.321443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.419652 (E_RNA) where: Base-Base interactions energy: -1020.212 where: short stacking energy: -428.274 Base-Backbone interact. energy: -0.110 local terms energy: -492.097662 where: bonds (distance) C4'-P energy: -86.737 bonds (distance) P-C4' energy: -94.691 flat angles C4'-P-C4' energy: -107.504 flat angles P-C4'-P energy: -69.849 tors. eta vs tors. theta energy: -133.317 Dist. restrs. and SS energy: 36.098 (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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1404.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.812640 (E_RNA) where: Base-Base interactions energy: -987.610 where: short stacking energy: -404.364 Base-Backbone interact. energy: 0.816 local terms energy: -452.018722 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -79.948 flat angles C4'-P-C4' energy: -103.625 flat angles P-C4'-P energy: -63.971 tors. eta vs tors. theta energy: -128.747 Dist. restrs. and SS energy: 34.107 (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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1436.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.156919 (E_RNA) where: Base-Base interactions energy: -1000.337 where: short stacking energy: -402.833 Base-Backbone interact. energy: -0.017 local terms energy: -468.803524 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -86.854 flat angles C4'-P-C4' energy: -101.173 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -139.174 Dist. restrs. and SS energy: 32.931 (S_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: 64 Temperature: 1.150000 Total energy: -1363.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.054517 (E_RNA) where: Base-Base interactions energy: -950.622 where: short stacking energy: -394.603 Base-Backbone interact. energy: -0.852 local terms energy: -450.580579 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -71.858 tors. eta vs tors. theta energy: -138.279 Dist. restrs. and SS energy: 38.102 (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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1233.707944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.707944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.187255 (E_RNA) where: Base-Base interactions energy: -858.398 where: short stacking energy: -341.348 Base-Backbone interact. energy: -0.826 local terms energy: -422.962947 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -84.460 flat angles C4'-P-C4' energy: -83.193 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -122.496 Dist. restrs. and SS energy: 48.479 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1236.484531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.484531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.519990 (E_RNA) where: Base-Base interactions energy: -889.131 where: short stacking energy: -381.299 Base-Backbone interact. energy: -1.260 local terms energy: -389.129064 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -78.804 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 43.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1191.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.730113 (E_RNA) where: Base-Base interactions energy: -850.019 where: short stacking energy: -347.486 Base-Backbone interact. energy: -1.157 local terms energy: -383.553859 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -88.037 flat angles P-C4'-P energy: -53.204 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: 43.378 (S_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: 64 Temperature: 1.350000 Total energy: -893.413252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.413252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.958183 (E_RNA) where: Base-Base interactions energy: -617.382 where: short stacking energy: -247.147 Base-Backbone interact. energy: -1.792 local terms energy: -328.783940 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 54.545 (S_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: 65 Temperature: 0.900000 Total energy: -1584.699270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.699270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.079705 (E_RNA) where: Base-Base interactions energy: -1125.215 where: short stacking energy: -464.059 Base-Backbone interact. energy: -0.695 local terms energy: -489.170171 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -91.312 flat angles C4'-P-C4' energy: -97.321 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -145.076 Dist. restrs. and SS energy: 30.380 (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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1534.433374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.433374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.986746 (E_RNA) where: Base-Base interactions energy: -1068.788 where: short stacking energy: -441.052 Base-Backbone interact. energy: -0.179 local terms energy: -499.020374 where: bonds (distance) C4'-P energy: -94.574 bonds (distance) P-C4' energy: -91.266 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -70.763 tors. eta vs tors. theta energy: -140.839 Dist. restrs. and SS energy: 33.553 (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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1486.149189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.149189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.789789 (E_RNA) where: Base-Base interactions energy: -1056.362 where: short stacking energy: -441.174 Base-Backbone interact. energy: -2.259 local terms energy: -465.168962 where: bonds (distance) C4'-P energy: -83.348 bonds (distance) P-C4' energy: -86.065 flat angles C4'-P-C4' energy: -101.044 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -138.300 Dist. restrs. and SS energy: 37.641 (S_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: 65 Temperature: 1.050000 Total energy: -1453.338367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.338367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.156825 (E_RNA) where: Base-Base interactions energy: -1032.601 where: short stacking energy: -424.789 Base-Backbone interact. energy: -0.642 local terms energy: -451.914190 where: bonds (distance) C4'-P energy: -73.196 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -96.787 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -135.189 Dist. restrs. and SS energy: 31.818 (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: 65 Temperature: 1.100000 Total energy: -1415.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.354292 (E_RNA) where: Base-Base interactions energy: -982.448 where: short stacking energy: -402.224 Base-Backbone interact. energy: 0.306 local terms energy: -467.212608 where: bonds (distance) C4'-P energy: -88.763 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -92.537 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -135.825 Dist. restrs. and SS energy: 33.613 (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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1338.960237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.960237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.449087 (E_RNA) where: Base-Base interactions energy: -941.197 where: short stacking energy: -397.129 Base-Backbone interact. energy: 0.603 local terms energy: -443.855125 where: bonds (distance) C4'-P energy: -82.136 bonds (distance) P-C4' energy: -84.107 flat angles C4'-P-C4' energy: -93.194 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -132.065 Dist. restrs. and SS energy: 45.489 (S_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: 65 Temperature: 1.200000 Total energy: -1260.217173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.217173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.122924 (E_RNA) where: Base-Base interactions energy: -885.366 where: short stacking energy: -341.769 Base-Backbone interact. energy: 0.578 local terms energy: -412.334589 where: bonds (distance) C4'-P energy: -79.118 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -84.870 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -121.472 Dist. restrs. and SS energy: 36.906 (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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1246.662802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.662802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.304830 (E_RNA) where: Base-Base interactions energy: -892.600 where: short stacking energy: -383.459 Base-Backbone interact. energy: -3.060 local terms energy: -393.645266 where: bonds (distance) C4'-P energy: -73.570 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -53.378 tors. eta vs tors. theta energy: -115.975 Dist. restrs. and SS energy: 42.642 (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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1197.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.861402 (E_RNA) where: Base-Base interactions energy: -848.636 where: short stacking energy: -346.966 Base-Backbone interact. energy: -1.930 local terms energy: -395.295496 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -86.686 flat angles P-C4'-P energy: -68.353 tors. eta vs tors. theta energy: -117.641 Dist. restrs. and SS energy: 48.166 (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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -901.239667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.239667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.453961 (E_RNA) where: Base-Base interactions energy: -616.853 where: short stacking energy: -214.741 Base-Backbone interact. energy: -1.460 local terms energy: -342.140469 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 59.214 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1602.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.109767 (E_RNA) where: Base-Base interactions energy: -1140.303 where: short stacking energy: -466.745 Base-Backbone interact. energy: -1.356 local terms energy: -493.450870 where: bonds (distance) C4'-P energy: -76.437 bonds (distance) P-C4' energy: -86.604 flat angles C4'-P-C4' energy: -104.907 flat angles P-C4'-P energy: -72.841 tors. eta vs tors. theta energy: -152.662 Dist. restrs. and SS energy: 32.491 (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: 66 Temperature: 0.950000 Total energy: -1537.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.447406 (E_RNA) where: Base-Base interactions energy: -1073.427 where: short stacking energy: -442.235 Base-Backbone interact. energy: -1.086 local terms energy: -497.934143 where: bonds (distance) C4'-P energy: -88.351 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -72.763 tors. eta vs tors. theta energy: -146.690 Dist. restrs. and SS energy: 34.491 (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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1485.860775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.860775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.073272 (E_RNA) where: Base-Base interactions energy: -1028.419 where: short stacking energy: -433.074 Base-Backbone interact. energy: -0.042 local terms energy: -495.612281 where: bonds (distance) C4'-P energy: -95.198 bonds (distance) P-C4' energy: -79.462 flat angles C4'-P-C4' energy: -104.784 flat angles P-C4'-P energy: -77.327 tors. eta vs tors. theta energy: -138.841 Dist. restrs. and SS energy: 38.212 (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: 66 Temperature: 1.050000 Total energy: -1442.671140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.671140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.072554 (E_RNA) where: Base-Base interactions energy: -1011.429 where: short stacking energy: -403.149 Base-Backbone interact. energy: -2.112 local terms energy: -463.531394 where: bonds (distance) C4'-P energy: -91.257 bonds (distance) P-C4' energy: -86.455 flat angles C4'-P-C4' energy: -86.971 flat angles P-C4'-P energy: -66.231 tors. eta vs tors. theta energy: -132.618 Dist. restrs. and SS energy: 34.401 (S_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: 66 Temperature: 1.100000 Total energy: -1415.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.593851 (E_RNA) where: Base-Base interactions energy: -978.752 where: short stacking energy: -406.689 Base-Backbone interact. energy: 3.328 local terms energy: -477.169580 where: bonds (distance) C4'-P energy: -86.575 bonds (distance) P-C4' energy: -79.271 flat angles C4'-P-C4' energy: -93.771 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -145.516 Dist. restrs. and SS energy: 37.180 (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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1339.135115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.358847 (E_RNA) where: Base-Base interactions energy: -932.183 where: short stacking energy: -401.879 Base-Backbone interact. energy: -1.385 local terms energy: -448.790234 where: bonds (distance) C4'-P energy: -83.193 bonds (distance) P-C4' energy: -82.653 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -137.744 Dist. restrs. and SS energy: 43.224 (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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1263.986833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.986833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.621198 (E_RNA) where: Base-Base interactions energy: -879.992 where: short stacking energy: -358.961 Base-Backbone interact. energy: -0.144 local terms energy: -429.486021 where: bonds (distance) C4'-P energy: -82.792 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -60.195 tors. eta vs tors. theta energy: -114.675 Dist. restrs. and SS energy: 45.634 (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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1209.404538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.404538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.174750 (E_RNA) where: Base-Base interactions energy: -857.072 where: short stacking energy: -329.567 Base-Backbone interact. energy: -1.528 local terms energy: -391.574428 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -78.848 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -113.115 Dist. restrs. and SS energy: 40.770 (S_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: 66 Temperature: 1.300000 Total energy: -1149.624599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.624599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.295429 (E_RNA) where: Base-Base interactions energy: -792.965 where: short stacking energy: -307.168 Base-Backbone interact. energy: -1.263 local terms energy: -394.067442 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -91.842 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -116.379 Dist. restrs. and SS energy: 38.671 (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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -973.791952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.791952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.736022 (E_RNA) where: Base-Base interactions energy: -689.035 where: short stacking energy: -257.124 Base-Backbone interact. energy: 5.697 local terms energy: -330.398027 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -82.541 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: 39.944 (S_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: 67 Temperature: 0.900000 Total energy: -1567.663928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.663928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.842601 (E_RNA) where: Base-Base interactions energy: -1107.293 where: short stacking energy: -456.530 Base-Backbone interact. energy: -0.865 local terms energy: -500.684126 where: bonds (distance) C4'-P energy: -88.058 bonds (distance) P-C4' energy: -93.321 flat angles C4'-P-C4' energy: -97.175 flat angles P-C4'-P energy: -68.799 tors. eta vs tors. theta energy: -153.331 Dist. restrs. and SS energy: 41.179 (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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1514.142239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.142239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.119781 (E_RNA) where: Base-Base interactions energy: -1074.762 where: short stacking energy: -445.605 Base-Backbone interact. energy: 0.401 local terms energy: -478.758700 where: bonds (distance) C4'-P energy: -80.755 bonds (distance) P-C4' energy: -107.548 flat angles C4'-P-C4' energy: -95.432 flat angles P-C4'-P energy: -62.099 tors. eta vs tors. theta energy: -132.924 Dist. restrs. and SS energy: 38.978 (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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1517.477651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.477651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.584007 (E_RNA) where: Base-Base interactions energy: -1080.637 where: short stacking energy: -450.777 Base-Backbone interact. energy: 0.156 local terms energy: -475.102578 where: bonds (distance) C4'-P energy: -83.845 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -99.755 flat angles P-C4'-P energy: -59.579 tors. eta vs tors. theta energy: -140.295 Dist. restrs. and SS energy: 38.106 (S_DIST_RNA) chem. 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: -1442.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.573311 (E_RNA) where: Base-Base interactions energy: -1032.469 where: short stacking energy: -424.676 Base-Backbone interact. energy: -0.777 local terms energy: -448.327087 where: bonds (distance) C4'-P energy: -80.047 bonds (distance) P-C4' energy: -81.594 flat angles C4'-P-C4' energy: -92.155 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -140.999 Dist. restrs. and SS energy: 38.981 (S_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: -1379.675773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.675773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.352516 (E_RNA) where: Base-Base interactions energy: -975.052 where: short stacking energy: -402.032 Base-Backbone interact. energy: 3.400 local terms energy: -451.699936 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -83.280 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -127.010 Dist. restrs. and SS energy: 43.677 (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: 67 Temperature: 1.150000 Total energy: -1324.047174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.047174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.828599 (E_RNA) where: Base-Base interactions energy: -931.240 where: short stacking energy: -406.576 Base-Backbone interact. energy: -1.711 local terms energy: -432.877632 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -135.027 Dist. restrs. and SS energy: 41.781 (S_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: 67 Temperature: 1.200000 Total energy: -1231.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.529828 (E_RNA) where: Base-Base interactions energy: -863.163 where: short stacking energy: -359.474 Base-Backbone interact. energy: 0.433 local terms energy: -407.799209 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -81.363 flat angles P-C4'-P energy: -63.780 tors. eta vs tors. theta energy: -110.773 Dist. restrs. and SS energy: 38.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1246.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.176272 (E_RNA) where: Base-Base interactions energy: -874.253 where: short stacking energy: -359.429 Base-Backbone interact. energy: 2.323 local terms energy: -410.246149 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -88.923 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -116.528 Dist. restrs. and SS energy: 35.971 (S_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: 67 Temperature: 1.300000 Total energy: -1138.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.395092 (E_RNA) where: Base-Base interactions energy: -804.015 where: short stacking energy: -340.318 Base-Backbone interact. energy: 0.451 local terms energy: -369.830800 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -41.708 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: 34.911 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -985.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.924169 (E_RNA) where: Base-Base interactions energy: -703.453 where: short stacking energy: -295.332 Base-Backbone interact. energy: 3.722 local terms energy: -335.193244 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 49.416 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1595.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.939792 (E_RNA) where: Base-Base interactions energy: -1142.845 where: short stacking energy: -467.172 Base-Backbone interact. energy: -1.467 local terms energy: -492.628133 where: bonds (distance) C4'-P energy: -87.754 bonds (distance) P-C4' energy: -91.975 flat angles C4'-P-C4' energy: -100.270 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -150.450 Dist. restrs. and SS energy: 40.960 (S_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: 68 Temperature: 0.950000 Total energy: -1523.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.025349 (E_RNA) where: Base-Base interactions energy: -1068.871 where: short stacking energy: -447.947 Base-Backbone interact. energy: 1.137 local terms energy: -491.291586 where: bonds (distance) C4'-P energy: -74.122 bonds (distance) P-C4' energy: -94.949 flat angles C4'-P-C4' energy: -112.365 flat angles P-C4'-P energy: -74.388 tors. eta vs tors. theta energy: -135.467 Dist. restrs. and SS energy: 35.811 (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: 68 Temperature: 1.000000 Total energy: -1487.291157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.291157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.955202 (E_RNA) where: Base-Base interactions energy: -1058.437 where: short stacking energy: -418.394 Base-Backbone interact. energy: -3.041 local terms energy: -463.477075 where: bonds (distance) C4'-P energy: -90.402 bonds (distance) P-C4' energy: -82.048 flat angles C4'-P-C4' energy: -87.500 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: 37.664 (S_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: 68 Temperature: 1.050000 Total energy: -1434.135892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.135892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.588975 (E_RNA) where: Base-Base interactions energy: -1022.171 where: short stacking energy: -418.700 Base-Backbone interact. energy: -0.832 local terms energy: -448.585436 where: bonds (distance) C4'-P energy: -77.684 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -139.921 Dist. restrs. and SS energy: 37.453 (S_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: -1392.699828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.699828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.236193 (E_RNA) where: Base-Base interactions energy: -990.322 where: short stacking energy: -406.998 Base-Backbone interact. energy: 0.367 local terms energy: -434.280719 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -95.361 flat angles C4'-P-C4' energy: -93.983 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -127.328 Dist. restrs. and SS energy: 31.536 (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: 68 Temperature: 1.150000 Total energy: -1388.770066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.770066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.924104 (E_RNA) where: Base-Base interactions energy: -989.399 where: short stacking energy: -409.156 Base-Backbone interact. energy: -1.124 local terms energy: -433.401169 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -82.177 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -147.070 Dist. restrs. and SS energy: 35.154 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1303.581405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.581405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.012015 (E_RNA) where: Base-Base interactions energy: -913.305 where: short stacking energy: -385.628 Base-Backbone interact. energy: 0.751 local terms energy: -431.457816 where: bonds (distance) C4'-P energy: -87.309 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -85.965 flat angles P-C4'-P energy: -61.003 tors. eta vs tors. theta energy: -123.131 Dist. restrs. and SS energy: 40.431 (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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1215.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.442361 (E_RNA) where: Base-Base interactions energy: -866.085 where: short stacking energy: -354.146 Base-Backbone interact. energy: -0.481 local terms energy: -392.876242 where: bonds (distance) C4'-P energy: -78.215 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -106.244 Dist. restrs. and SS energy: 43.994 (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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1173.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.230904 (E_RNA) where: Base-Base interactions energy: -832.463 where: short stacking energy: -339.587 Base-Backbone interact. energy: 1.696 local terms energy: -384.463928 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -111.500 Dist. restrs. and SS energy: 41.943 (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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -971.892296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.892296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.311542 (E_RNA) where: Base-Base interactions energy: -668.447 where: short stacking energy: -275.233 Base-Backbone interact. energy: 2.446 local terms energy: -355.310097 where: bonds (distance) C4'-P energy: -72.365 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -78.413 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -85.934 Dist. restrs. and SS energy: 49.419 (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: 69 Temperature: 0.900000 Total energy: -1590.066810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.066810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.274895 (E_RNA) where: Base-Base interactions energy: -1137.701 where: short stacking energy: -471.736 Base-Backbone interact. energy: -0.784 local terms energy: -489.788928 where: bonds (distance) C4'-P energy: -89.821 bonds (distance) P-C4' energy: -90.582 flat angles C4'-P-C4' energy: -97.034 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -143.607 Dist. restrs. and SS energy: 38.208 (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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1534.544201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.544201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.098412 (E_RNA) where: Base-Base interactions energy: -1083.417 where: short stacking energy: -445.234 Base-Backbone interact. energy: -1.440 local terms energy: -489.241875 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -96.064 flat angles C4'-P-C4' energy: -92.284 flat angles P-C4'-P energy: -66.436 tors. eta vs tors. theta energy: -144.891 Dist. restrs. and SS energy: 39.554 (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: 69 Temperature: 1.000000 Total energy: -1482.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.501269 (E_RNA) where: Base-Base interactions energy: -1044.488 where: short stacking energy: -430.004 Base-Backbone interact. energy: -2.458 local terms energy: -474.554527 where: bonds (distance) C4'-P energy: -84.267 bonds (distance) P-C4' energy: -86.635 flat angles C4'-P-C4' energy: -97.939 flat angles P-C4'-P energy: -74.409 tors. eta vs tors. theta energy: -131.305 Dist. restrs. and SS energy: 38.789 (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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1455.763406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.763406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.869531 (E_RNA) where: Base-Base interactions energy: -1004.348 where: short stacking energy: -419.508 Base-Backbone interact. energy: 0.818 local terms energy: -492.339903 where: bonds (distance) C4'-P energy: -88.266 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -106.655 flat angles P-C4'-P energy: -76.493 tors. eta vs tors. theta energy: -138.156 Dist. restrs. and SS energy: 40.106 (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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1351.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.596660 (E_RNA) where: Base-Base interactions energy: -927.327 where: short stacking energy: -388.700 Base-Backbone interact. energy: -0.705 local terms energy: -468.565186 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -84.280 flat angles C4'-P-C4' energy: -97.327 flat angles P-C4'-P energy: -67.238 tors. eta vs tors. theta energy: -131.445 Dist. restrs. and SS energy: 45.586 (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: 69 Temperature: 1.150000 Total energy: -1383.435594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.700157 (E_RNA) where: Base-Base interactions energy: -976.635 where: short stacking energy: -409.587 Base-Backbone interact. energy: -1.708 local terms energy: -440.357582 where: bonds (distance) C4'-P energy: -66.603 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -93.361 flat angles P-C4'-P energy: -74.247 tors. eta vs tors. theta energy: -135.327 Dist. restrs. and SS energy: 35.265 (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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1339.865635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.865635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.761274 (E_RNA) where: Base-Base interactions energy: -971.850 where: short stacking energy: -400.093 Base-Backbone interact. energy: -0.764 local terms energy: -405.147230 where: bonds (distance) C4'-P energy: -73.511 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -90.225 flat angles P-C4'-P energy: -52.580 tors. eta vs tors. theta energy: -128.691 Dist. restrs. and SS energy: 37.896 (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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1239.288768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.288768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.286954 (E_RNA) where: Base-Base interactions energy: -896.013 where: short stacking energy: -361.158 Base-Backbone interact. energy: 0.264 local terms energy: -382.537441 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -58.287 flat angles C4'-P-C4' energy: -86.393 flat angles P-C4'-P energy: -48.744 tors. eta vs tors. theta energy: -118.771 Dist. restrs. and SS energy: 38.998 (S_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: 69 Temperature: 1.300000 Total energy: -1170.213482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.213482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.737326 (E_RNA) where: Base-Base interactions energy: -831.292 where: short stacking energy: -341.849 Base-Backbone interact. energy: -0.591 local terms energy: -380.854104 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -84.204 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -108.278 Dist. restrs. and SS energy: 42.524 (S_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: 69 Temperature: 1.350000 Total energy: -1001.832917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.832917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.601855 (E_RNA) where: Base-Base interactions energy: -711.463 where: short stacking energy: -309.810 Base-Backbone interact. energy: 5.876 local terms energy: -350.014549 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -79.929 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: 53.769 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1584.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.146656 (E_RNA) where: Base-Base interactions energy: -1125.790 where: short stacking energy: -458.755 Base-Backbone interact. energy: -1.313 local terms energy: -493.043878 where: bonds (distance) C4'-P energy: -89.225 bonds (distance) P-C4' energy: -91.223 flat angles C4'-P-C4' energy: -101.129 flat angles P-C4'-P energy: -65.720 tors. eta vs tors. theta energy: -145.747 Dist. restrs. and SS energy: 36.014 (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: 70 Temperature: 0.950000 Total energy: -1526.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.789088 (E_RNA) where: Base-Base interactions energy: -1062.942 where: short stacking energy: -458.611 Base-Backbone interact. energy: -1.899 local terms energy: -498.947896 where: bonds (distance) C4'-P energy: -82.828 bonds (distance) P-C4' energy: -94.768 flat angles C4'-P-C4' energy: -106.868 flat angles P-C4'-P energy: -68.632 tors. eta vs tors. theta energy: -145.852 Dist. restrs. and SS energy: 37.508 (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: 70 Temperature: 1.000000 Total energy: -1508.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.171854 (E_RNA) where: Base-Base interactions energy: -1065.178 where: short stacking energy: -438.066 Base-Backbone interact. energy: -1.412 local terms energy: -483.582562 where: bonds (distance) C4'-P energy: -90.504 bonds (distance) P-C4' energy: -85.665 flat angles C4'-P-C4' energy: -96.258 flat angles P-C4'-P energy: -68.313 tors. eta vs tors. theta energy: -142.842 Dist. restrs. and SS energy: 42.152 (S_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: 70 Temperature: 1.050000 Total energy: -1448.889854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.889854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.826250 (E_RNA) where: Base-Base interactions energy: -1010.091 where: short stacking energy: -429.992 Base-Backbone interact. energy: 2.373 local terms energy: -480.108656 where: bonds (distance) C4'-P energy: -78.988 bonds (distance) P-C4' energy: -91.075 flat angles C4'-P-C4' energy: -96.608 flat angles P-C4'-P energy: -72.040 tors. eta vs tors. theta energy: -141.396 Dist. restrs. and SS energy: 38.936 (S_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: -1395.311312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.311312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.068530 (E_RNA) where: Base-Base interactions energy: -1001.973 where: short stacking energy: -406.704 Base-Backbone interact. energy: -2.320 local terms energy: -434.775220 where: bonds (distance) C4'-P energy: -72.330 bonds (distance) P-C4' energy: -66.694 flat angles C4'-P-C4' energy: -94.936 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -136.928 Dist. restrs. and SS energy: 43.757 (S_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: 70 Temperature: 1.150000 Total energy: -1395.428992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.428992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.476156 (E_RNA) where: Base-Base interactions energy: -995.956 where: short stacking energy: -396.510 Base-Backbone interact. energy: -1.610 local terms energy: -431.909392 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -85.549 flat angles C4'-P-C4' energy: -89.022 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -132.349 Dist. restrs. and SS energy: 34.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1354.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.673139 (E_RNA) where: Base-Base interactions energy: -946.877 where: short stacking energy: -392.852 Base-Backbone interact. energy: -1.277 local terms energy: -448.519104 where: bonds (distance) C4'-P energy: -78.923 bonds (distance) P-C4' energy: -74.884 flat angles C4'-P-C4' energy: -90.364 flat angles P-C4'-P energy: -64.027 tors. eta vs tors. theta energy: -140.321 Dist. restrs. and SS energy: 41.729 (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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1263.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.031498 (E_RNA) where: Base-Base interactions energy: -884.955 where: short stacking energy: -357.909 Base-Backbone interact. energy: -2.499 local terms energy: -421.578271 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -101.513 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -129.330 Dist. restrs. and SS energy: 45.826 (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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1140.983601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.983601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.283640 (E_RNA) where: Base-Base interactions energy: -795.299 where: short stacking energy: -306.914 Base-Backbone interact. energy: -2.228 local terms energy: -389.756627 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -81.592 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -108.120 Dist. restrs. and SS energy: 46.300 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1005.085283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.085283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.624274 (E_RNA) where: Base-Base interactions energy: -731.493 where: short stacking energy: -292.706 Base-Backbone interact. energy: 2.617 local terms energy: -323.748339 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -77.613 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -82.561 Dist. restrs. and SS energy: 47.539 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1618.094221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.094221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.671355 (E_RNA) where: Base-Base interactions energy: -1165.723 where: short stacking energy: -474.542 Base-Backbone interact. energy: -3.347 local terms energy: -485.600997 where: bonds (distance) C4'-P energy: -86.939 bonds (distance) P-C4' energy: -89.666 flat angles C4'-P-C4' energy: -94.437 flat angles P-C4'-P energy: -71.936 tors. eta vs tors. theta energy: -142.623 Dist. restrs. and SS energy: 36.577 (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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1510.785830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.785830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.262660 (E_RNA) where: Base-Base interactions energy: -1074.228 where: short stacking energy: -448.581 Base-Backbone interact. energy: -2.624 local terms energy: -469.410287 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -79.724 flat angles C4'-P-C4' energy: -98.661 flat angles P-C4'-P energy: -73.056 tors. eta vs tors. theta energy: -141.408 Dist. restrs. and SS energy: 35.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1495.735852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.735852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.732436 (E_RNA) where: Base-Base interactions energy: -1050.209 where: short stacking energy: -447.268 Base-Backbone interact. energy: -3.142 local terms energy: -481.381615 where: bonds (distance) C4'-P energy: -78.411 bonds (distance) P-C4' energy: -87.349 flat angles C4'-P-C4' energy: -100.843 flat angles P-C4'-P energy: -69.851 tors. eta vs tors. theta energy: -144.928 Dist. restrs. and SS energy: 38.997 (S_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: 71 Temperature: 1.050000 Total energy: -1474.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.484154 (E_RNA) where: Base-Base interactions energy: -1068.090 where: short stacking energy: -447.412 Base-Backbone interact. energy: 2.109 local terms energy: -445.502423 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -76.690 flat angles C4'-P-C4' energy: -94.476 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -149.664 Dist. restrs. and SS energy: 37.246 (S_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: 71 Temperature: 1.100000 Total energy: -1416.097136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.097136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.140092 (E_RNA) where: Base-Base interactions energy: -1009.598 where: short stacking energy: -398.435 Base-Backbone interact. energy: -0.511 local terms energy: -442.030790 where: bonds (distance) C4'-P energy: -78.055 bonds (distance) P-C4' energy: -81.048 flat angles C4'-P-C4' energy: -94.931 flat angles P-C4'-P energy: -56.810 tors. eta vs tors. theta energy: -131.187 Dist. restrs. and SS energy: 36.043 (S_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: 71 Temperature: 1.150000 Total energy: -1418.720241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.720241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.154404 (E_RNA) where: Base-Base interactions energy: -985.560 where: short stacking energy: -418.766 Base-Backbone interact. energy: 1.471 local terms energy: -468.064563 where: bonds (distance) C4'-P energy: -87.459 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -92.338 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -145.541 Dist. restrs. and SS energy: 33.434 (S_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: 71 Temperature: 1.200000 Total energy: -1322.818171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.818171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.492608 (E_RNA) where: Base-Base interactions energy: -940.503 where: short stacking energy: -393.458 Base-Backbone interact. energy: -1.098 local terms energy: -419.891510 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -101.704 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -138.093 Dist. restrs. and SS energy: 38.674 (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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1229.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.673774 (E_RNA) where: Base-Base interactions energy: -863.350 where: short stacking energy: -343.736 Base-Backbone interact. energy: -1.148 local terms energy: -408.175346 where: bonds (distance) C4'-P energy: -68.767 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -99.044 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -124.735 Dist. restrs. and SS energy: 43.509 (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: 71 Temperature: 1.300000 Total energy: -1121.086831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.086831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.636950 (E_RNA) where: Base-Base interactions energy: -805.397 where: short stacking energy: -336.055 Base-Backbone interact. energy: -2.448 local terms energy: -361.792700 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -70.124 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -109.397 Dist. restrs. and SS energy: 48.550 (S_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: 71 Temperature: 1.350000 Total energy: -1063.006646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.006646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.719062 (E_RNA) where: Base-Base interactions energy: -740.059 where: short stacking energy: -279.080 Base-Backbone interact. energy: -0.815 local terms energy: -364.844979 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -82.807 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -92.977 Dist. restrs. and SS energy: 42.712 (S_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: 72 Temperature: 0.900000 Total energy: -1592.850334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.850334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.074777 (E_RNA) where: Base-Base interactions energy: -1107.190 where: short stacking energy: -458.403 Base-Backbone interact. energy: -0.273 local terms energy: -516.611264 where: bonds (distance) C4'-P energy: -105.067 bonds (distance) P-C4' energy: -88.128 flat angles C4'-P-C4' energy: -106.057 flat angles P-C4'-P energy: -71.343 tors. eta vs tors. theta energy: -146.017 Dist. restrs. and SS energy: 31.224 (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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1525.499287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.499287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.765453 (E_RNA) where: Base-Base interactions energy: -1092.492 where: short stacking energy: -444.172 Base-Backbone interact. energy: -2.175 local terms energy: -470.098599 where: bonds (distance) C4'-P energy: -74.152 bonds (distance) P-C4' energy: -93.390 flat angles C4'-P-C4' energy: -100.762 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -138.203 Dist. restrs. and SS energy: 39.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1512.973816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.973816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.375806 (E_RNA) where: Base-Base interactions energy: -1050.719 where: short stacking energy: -446.756 Base-Backbone interact. energy: 1.619 local terms energy: -494.275971 where: bonds (distance) C4'-P energy: -86.844 bonds (distance) P-C4' energy: -96.397 flat angles C4'-P-C4' energy: -102.361 flat angles P-C4'-P energy: -68.537 tors. eta vs tors. theta energy: -140.137 Dist. restrs. and SS energy: 30.402 (S_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: 72 Temperature: 1.050000 Total energy: -1449.126457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.109333 (E_RNA) where: Base-Base interactions energy: -1028.275 where: short stacking energy: -415.929 Base-Backbone interact. energy: 0.581 local terms energy: -458.416009 where: bonds (distance) C4'-P energy: -81.816 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -94.294 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -141.893 Dist. restrs. and SS energy: 36.983 (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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1455.058235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.058235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.920100 (E_RNA) where: Base-Base interactions energy: -1030.834 where: short stacking energy: -442.352 Base-Backbone interact. energy: -1.369 local terms energy: -457.716757 where: bonds (distance) C4'-P energy: -78.571 bonds (distance) P-C4' energy: -76.375 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -153.815 Dist. restrs. and SS energy: 34.862 (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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1382.187135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.187135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.448395 (E_RNA) where: Base-Base interactions energy: -977.982 where: short stacking energy: -404.527 Base-Backbone interact. energy: 2.065 local terms energy: -442.531482 where: bonds (distance) C4'-P energy: -83.986 bonds (distance) P-C4' energy: -74.323 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -58.373 tors. eta vs tors. theta energy: -133.254 Dist. restrs. and SS energy: 36.261 (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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1293.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.545406 (E_RNA) where: Base-Base interactions energy: -922.331 where: short stacking energy: -383.161 Base-Backbone interact. energy: 5.964 local terms energy: -411.178342 where: bonds (distance) C4'-P energy: -74.671 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -126.680 Dist. restrs. and SS energy: 33.987 (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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1258.293460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.293460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.452921 (E_RNA) where: Base-Base interactions energy: -908.182 where: short stacking energy: -359.320 Base-Backbone interact. energy: 1.274 local terms energy: -386.544321 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -85.780 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -114.554 Dist. restrs. and SS energy: 35.159 (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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1115.694207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.694207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.072736 (E_RNA) where: Base-Base interactions energy: -783.251 where: short stacking energy: -323.504 Base-Backbone interact. energy: -0.719 local terms energy: -373.103463 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -100.199 Dist. restrs. and SS energy: 41.379 (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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -956.548134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.548134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.885180 (E_RNA) where: Base-Base interactions energy: -674.853 where: short stacking energy: -288.841 Base-Backbone interact. energy: -2.734 local terms energy: -336.298008 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -91.484 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -88.245 Dist. restrs. and SS energy: 57.337 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1597.801061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.801061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.221385 (E_RNA) where: Base-Base interactions energy: -1137.892 where: short stacking energy: -470.219 Base-Backbone interact. energy: -1.040 local terms energy: -497.289572 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -85.744 flat angles C4'-P-C4' energy: -109.255 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -146.404 Dist. restrs. and SS energy: 38.420 (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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1557.642732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.642732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.917055 (E_RNA) where: Base-Base interactions energy: -1092.166 where: short stacking energy: -446.317 Base-Backbone interact. energy: -2.938 local terms energy: -498.812819 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -143.218 Dist. restrs. and SS energy: 36.274 (S_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: 73 Temperature: 1.000000 Total energy: -1495.950889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.950889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.355222 (E_RNA) where: Base-Base interactions energy: -1071.740 where: short stacking energy: -455.181 Base-Backbone interact. energy: -1.855 local terms energy: -464.760173 where: bonds (distance) C4'-P energy: -81.537 bonds (distance) P-C4' energy: -80.088 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -140.924 Dist. restrs. and SS energy: 42.404 (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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1464.445940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.445940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.438439 (E_RNA) where: Base-Base interactions energy: -1048.295 where: short stacking energy: -434.289 Base-Backbone interact. energy: -1.500 local terms energy: -449.643308 where: bonds (distance) C4'-P energy: -81.330 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -91.805 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -142.171 Dist. restrs. and SS energy: 34.992 (S_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: 73 Temperature: 1.100000 Total energy: -1442.359925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.359925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.853600 (E_RNA) where: Base-Base interactions energy: -1007.473 where: short stacking energy: -425.412 Base-Backbone interact. energy: -3.245 local terms energy: -470.135509 where: bonds (distance) C4'-P energy: -73.690 bonds (distance) P-C4' energy: -82.632 flat angles C4'-P-C4' energy: -105.720 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -155.212 Dist. restrs. and SS energy: 38.494 (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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1339.448200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.448200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.092117 (E_RNA) where: Base-Base interactions energy: -938.697 where: short stacking energy: -394.085 Base-Backbone interact. energy: -2.687 local terms energy: -440.708529 where: bonds (distance) C4'-P energy: -79.230 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -92.917 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -133.475 Dist. restrs. and SS energy: 42.644 (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: 73 Temperature: 1.200000 Total energy: -1306.895048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.895048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.496811 (E_RNA) where: Base-Base interactions energy: -914.597 where: short stacking energy: -370.764 Base-Backbone interact. energy: -1.645 local terms energy: -425.254666 where: bonds (distance) C4'-P energy: -76.878 bonds (distance) P-C4' energy: -74.811 flat angles C4'-P-C4' energy: -95.404 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -124.598 Dist. restrs. and SS energy: 34.602 (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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1236.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.689861 (E_RNA) where: Base-Base interactions energy: -876.315 where: short stacking energy: -355.396 Base-Backbone interact. energy: 1.793 local terms energy: -403.167620 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -128.182 Dist. restrs. and SS energy: 41.389 (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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1144.225363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.225363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.754177 (E_RNA) where: Base-Base interactions energy: -785.442 where: short stacking energy: -307.963 Base-Backbone interact. energy: -0.062 local terms energy: -389.250630 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -82.930 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -112.269 Dist. restrs. and SS energy: 30.529 (S_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: 73 Temperature: 1.350000 Total energy: -914.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.426240 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -250.449 Base-Backbone interact. energy: -2.088 local terms energy: -333.299590 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -77.085 flat angles C4'-P-C4' energy: -69.745 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -79.678 Dist. restrs. and SS energy: 58.209 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1602.445414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.445414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.245821 (E_RNA) where: Base-Base interactions energy: -1129.109 where: short stacking energy: -481.327 Base-Backbone interact. energy: -0.608 local terms energy: -506.529216 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -105.505 flat angles P-C4'-P energy: -71.593 tors. eta vs tors. theta energy: -153.282 Dist. restrs. and SS energy: 33.800 (S_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: 74 Temperature: 0.950000 Total energy: -1545.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.593634 (E_RNA) where: Base-Base interactions energy: -1091.758 where: short stacking energy: -462.421 Base-Backbone interact. energy: 2.589 local terms energy: -491.425017 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -92.259 flat angles C4'-P-C4' energy: -101.515 flat angles P-C4'-P energy: -76.772 tors. eta vs tors. theta energy: -142.528 Dist. restrs. and SS energy: 35.112 (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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1474.303539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.303539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.197680 (E_RNA) where: Base-Base interactions energy: -1029.402 where: short stacking energy: -436.662 Base-Backbone interact. energy: -1.790 local terms energy: -477.006208 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -91.440 flat angles C4'-P-C4' energy: -96.252 flat angles P-C4'-P energy: -68.331 tors. eta vs tors. theta energy: -140.600 Dist. restrs. and SS energy: 33.894 (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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1445.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.714178 (E_RNA) where: Base-Base interactions energy: -1027.148 where: short stacking energy: -429.309 Base-Backbone interact. energy: -0.875 local terms energy: -452.691459 where: bonds (distance) C4'-P energy: -89.527 bonds (distance) P-C4' energy: -79.254 flat angles C4'-P-C4' energy: -95.863 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -140.255 Dist. restrs. and SS energy: 34.959 (S_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: 74 Temperature: 1.100000 Total energy: -1474.532873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.532873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.008390 (E_RNA) where: Base-Base interactions energy: -1023.620 where: short stacking energy: -426.231 Base-Backbone interact. energy: -2.637 local terms energy: -479.751211 where: bonds (distance) C4'-P energy: -89.941 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -99.910 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -155.434 Dist. restrs. and SS energy: 31.476 (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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1357.467079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.467079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.665434 (E_RNA) where: Base-Base interactions energy: -952.741 where: short stacking energy: -388.270 Base-Backbone interact. energy: 2.427 local terms energy: -442.351879 where: bonds (distance) C4'-P energy: -78.386 bonds (distance) P-C4' energy: -80.068 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -136.425 Dist. restrs. and SS energy: 35.198 (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: 74 Temperature: 1.200000 Total energy: -1306.680897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.999228 (E_RNA) where: Base-Base interactions energy: -930.591 where: short stacking energy: -370.306 Base-Backbone interact. energy: 1.232 local terms energy: -413.640384 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -83.118 flat angles C4'-P-C4' energy: -88.268 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -127.312 Dist. restrs. and SS energy: 36.318 (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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1260.624313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.624313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.241331 (E_RNA) where: Base-Base interactions energy: -879.959 where: short stacking energy: -382.427 Base-Backbone interact. energy: -0.591 local terms energy: -422.691305 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -131.865 Dist. restrs. and SS energy: 42.617 (S_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: 74 Temperature: 1.300000 Total energy: -1137.390882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.390882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.301018 (E_RNA) where: Base-Base interactions energy: -802.524 where: short stacking energy: -323.373 Base-Backbone interact. energy: 0.050 local terms energy: -378.826542 where: bonds (distance) C4'-P energy: -74.001 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -112.158 Dist. restrs. and SS energy: 43.910 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -984.876505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.876505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.109828 (E_RNA) where: Base-Base interactions energy: -684.353 where: short stacking energy: -277.178 Base-Backbone interact. energy: -1.364 local terms energy: -345.393158 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -96.716 Dist. restrs. and SS energy: 46.233 (S_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: 75 Temperature: 0.900000 Total energy: -1605.782263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.782263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.171954 (E_RNA) where: Base-Base interactions energy: -1131.516 where: short stacking energy: -470.039 Base-Backbone interact. energy: -3.454 local terms energy: -512.202640 where: bonds (distance) C4'-P energy: -94.123 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -102.779 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -153.285 Dist. restrs. and SS energy: 41.390 (S_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: 75 Temperature: 0.950000 Total energy: -1542.197779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.197779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.871198 (E_RNA) where: Base-Base interactions energy: -1080.585 where: short stacking energy: -442.102 Base-Backbone interact. energy: -1.278 local terms energy: -498.008550 where: bonds (distance) C4'-P energy: -91.294 bonds (distance) P-C4' energy: -94.524 flat angles C4'-P-C4' energy: -98.955 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -143.241 Dist. restrs. and SS energy: 37.673 (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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1489.096405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.096405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.671923 (E_RNA) where: Base-Base interactions energy: -1044.889 where: short stacking energy: -435.327 Base-Backbone interact. energy: -1.648 local terms energy: -481.135048 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -95.138 flat angles P-C4'-P energy: -81.392 tors. eta vs tors. theta energy: -146.255 Dist. restrs. and SS energy: 38.576 (S_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: 75 Temperature: 1.050000 Total energy: -1451.974535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.974535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.113958 (E_RNA) where: Base-Base interactions energy: -1056.718 where: short stacking energy: -426.948 Base-Backbone interact. energy: -0.202 local terms energy: -435.193906 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -87.914 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -143.008 Dist. restrs. and SS energy: 40.139 (S_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: 75 Temperature: 1.100000 Total energy: -1456.658592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.196237 (E_RNA) where: Base-Base interactions energy: -1021.549 where: short stacking energy: -442.582 Base-Backbone interact. energy: -1.597 local terms energy: -467.050097 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -93.816 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -151.427 Dist. restrs. and SS energy: 33.538 (S_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: 75 Temperature: 1.150000 Total energy: -1363.103261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.103261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.358297 (E_RNA) where: Base-Base interactions energy: -972.622 where: short stacking energy: -411.632 Base-Backbone interact. energy: -2.328 local terms energy: -427.408887 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -76.370 flat angles C4'-P-C4' energy: -86.371 flat angles P-C4'-P energy: -58.696 tors. eta vs tors. theta energy: -130.513 Dist. restrs. and SS energy: 39.255 (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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1342.976861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.976861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.341976 (E_RNA) where: Base-Base interactions energy: -934.876 where: short stacking energy: -391.537 Base-Backbone interact. energy: -1.080 local terms energy: -450.386203 where: bonds (distance) C4'-P energy: -71.662 bonds (distance) P-C4' energy: -89.381 flat angles C4'-P-C4' energy: -92.660 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -135.913 Dist. restrs. and SS energy: 43.365 (S_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: -1268.069966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.069966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.525959 (E_RNA) where: Base-Base interactions energy: -897.713 where: short stacking energy: -378.798 Base-Backbone interact. energy: -0.297 local terms energy: -408.515698 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -92.785 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -126.424 Dist. restrs. and SS energy: 38.456 (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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1124.208762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.208762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.841174 (E_RNA) where: Base-Base interactions energy: -787.799 where: short stacking energy: -310.144 Base-Backbone interact. energy: -0.998 local terms energy: -379.044612 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -87.135 flat angles C4'-P-C4' energy: -84.203 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 43.632 (S_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: 75 Temperature: 1.350000 Total energy: -1010.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.397696 (E_RNA) where: Base-Base interactions energy: -705.906 where: short stacking energy: -290.204 Base-Backbone interact. energy: 0.073 local terms energy: -347.564481 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -76.505 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 42.682 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1591.364135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.364135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.706772 (E_RNA) where: Base-Base interactions energy: -1124.614 where: short stacking energy: -486.420 Base-Backbone interact. energy: 0.584 local terms energy: -504.676746 where: bonds (distance) C4'-P energy: -93.739 bonds (distance) P-C4' energy: -97.331 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -59.593 tors. eta vs tors. theta energy: -148.253 Dist. restrs. and SS energy: 37.343 (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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1552.304642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.304642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.581602 (E_RNA) where: Base-Base interactions energy: -1089.830 where: short stacking energy: -454.454 Base-Backbone interact. energy: 2.334 local terms energy: -500.084840 where: bonds (distance) C4'-P energy: -87.864 bonds (distance) P-C4' energy: -92.463 flat angles C4'-P-C4' energy: -99.592 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -151.260 Dist. restrs. and SS energy: 35.277 (S_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: 76 Temperature: 1.000000 Total energy: -1505.857013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.857013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.144429 (E_RNA) where: Base-Base interactions energy: -1055.566 where: short stacking energy: -433.352 Base-Backbone interact. energy: -1.311 local terms energy: -487.267677 where: bonds (distance) C4'-P energy: -69.698 bonds (distance) P-C4' energy: -89.730 flat angles C4'-P-C4' energy: -111.216 flat angles P-C4'-P energy: -66.646 tors. eta vs tors. theta energy: -149.977 Dist. restrs. and SS energy: 38.287 (S_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: 76 Temperature: 1.050000 Total energy: -1461.950673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.950673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.116751 (E_RNA) where: Base-Base interactions energy: -1049.619 where: short stacking energy: -429.190 Base-Backbone interact. energy: -0.696 local terms energy: -445.801262 where: bonds (distance) C4'-P energy: -79.772 bonds (distance) P-C4' energy: -77.261 flat angles C4'-P-C4' energy: -88.357 flat angles P-C4'-P energy: -62.932 tors. eta vs tors. theta energy: -137.479 Dist. restrs. and SS energy: 34.166 (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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1466.058872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.058872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.763773 (E_RNA) where: Base-Base interactions energy: -1035.913 where: short stacking energy: -437.114 Base-Backbone interact. energy: -0.473 local terms energy: -472.377493 where: bonds (distance) C4'-P energy: -73.961 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -99.996 flat angles P-C4'-P energy: -69.171 tors. eta vs tors. theta energy: -149.313 Dist. restrs. and SS energy: 42.705 (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: 76 Temperature: 1.150000 Total energy: -1351.797034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.797034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.792753 (E_RNA) where: Base-Base interactions energy: -956.665 where: short stacking energy: -412.827 Base-Backbone interact. energy: 0.565 local terms energy: -441.693175 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -80.140 flat angles C4'-P-C4' energy: -103.235 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -129.932 Dist. restrs. and SS energy: 45.996 (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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1304.705806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.705806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.880497 (E_RNA) where: Base-Base interactions energy: -913.892 where: short stacking energy: -378.736 Base-Backbone interact. energy: -2.671 local terms energy: -432.317199 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -88.703 flat angles P-C4'-P energy: -57.846 tors. eta vs tors. theta energy: -126.858 Dist. restrs. and SS energy: 44.175 (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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1313.681866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.681866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.172992 (E_RNA) where: Base-Base interactions energy: -913.355 where: short stacking energy: -382.766 Base-Backbone interact. energy: -1.381 local terms energy: -432.437298 where: bonds (distance) C4'-P energy: -79.804 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -81.115 flat angles P-C4'-P energy: -59.846 tors. eta vs tors. theta energy: -135.751 Dist. restrs. and SS energy: 33.491 (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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1073.985547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.985547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.919380 (E_RNA) where: Base-Base interactions energy: -755.921 where: short stacking energy: -288.039 Base-Backbone interact. energy: 5.158 local terms energy: -360.155534 where: bonds (distance) C4'-P energy: -70.700 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -91.165 Dist. restrs. and SS energy: 36.934 (S_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: 76 Temperature: 1.350000 Total energy: -1047.397707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.397707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.458100 (E_RNA) where: Base-Base interactions energy: -727.436 where: short stacking energy: -293.587 Base-Backbone interact. energy: 2.417 local terms energy: -362.439021 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 40.060 (S_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: 77 Temperature: 0.900000 Total energy: -1590.433383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.433383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.445195 (E_RNA) where: Base-Base interactions energy: -1124.429 where: short stacking energy: -467.773 Base-Backbone interact. energy: -1.828 local terms energy: -498.188344 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -91.049 flat angles C4'-P-C4' energy: -108.763 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -150.391 Dist. restrs. and SS energy: 34.012 (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: 77 Temperature: 0.950000 Total energy: -1558.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.434727 (E_RNA) where: Base-Base interactions energy: -1101.809 where: short stacking energy: -463.938 Base-Backbone interact. energy: 2.044 local terms energy: -492.669549 where: bonds (distance) C4'-P energy: -86.220 bonds (distance) P-C4' energy: -84.903 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -149.490 Dist. restrs. and SS energy: 34.106 (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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1478.416583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.416583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.190732 (E_RNA) where: Base-Base interactions energy: -1045.552 where: short stacking energy: -429.031 Base-Backbone interact. energy: -1.610 local terms energy: -469.028925 where: bonds (distance) C4'-P energy: -87.823 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -98.028 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -139.350 Dist. restrs. and SS energy: 37.774 (S_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: 77 Temperature: 1.050000 Total energy: -1467.334150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.334150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.796494 (E_RNA) where: Base-Base interactions energy: -1015.729 where: short stacking energy: -416.176 Base-Backbone interact. energy: -1.079 local terms energy: -480.988772 where: bonds (distance) C4'-P energy: -89.571 bonds (distance) P-C4' energy: -80.910 flat angles C4'-P-C4' energy: -101.179 flat angles P-C4'-P energy: -69.431 tors. eta vs tors. theta energy: -139.897 Dist. restrs. and SS energy: 30.462 (S_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: 77 Temperature: 1.100000 Total energy: -1436.950954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.950954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.004231 (E_RNA) where: Base-Base interactions energy: -987.283 where: short stacking energy: -432.352 Base-Backbone interact. energy: -1.108 local terms energy: -481.612901 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -86.675 flat angles C4'-P-C4' energy: -93.416 flat angles P-C4'-P energy: -70.809 tors. eta vs tors. theta energy: -151.812 Dist. restrs. and SS energy: 33.053 (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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1338.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.247983 (E_RNA) where: Base-Base interactions energy: -937.882 where: short stacking energy: -407.477 Base-Backbone interact. energy: -0.109 local terms energy: -448.257565 where: bonds (distance) C4'-P energy: -81.083 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -89.666 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -127.474 Dist. restrs. and SS energy: 48.213 (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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1309.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.575226 (E_RNA) where: Base-Base interactions energy: -924.888 where: short stacking energy: -387.741 Base-Backbone interact. energy: -0.318 local terms energy: -420.369275 where: bonds (distance) C4'-P energy: -80.253 bonds (distance) P-C4' energy: -83.489 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -122.790 Dist. restrs. and SS energy: 36.460 (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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1302.948067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.948067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.735721 (E_RNA) where: Base-Base interactions energy: -919.906 where: short stacking energy: -380.751 Base-Backbone interact. energy: 3.785 local terms energy: -426.614869 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -77.040 flat angles C4'-P-C4' energy: -83.832 flat angles P-C4'-P energy: -62.090 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: 39.788 (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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1079.732633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.732633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.494598 (E_RNA) where: Base-Base interactions energy: -786.212 where: short stacking energy: -327.773 Base-Backbone interact. energy: -1.143 local terms energy: -336.139487 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -95.507 Dist. restrs. and SS energy: 43.762 (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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -972.770937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.770937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.246660 (E_RNA) where: Base-Base interactions energy: -691.081 where: short stacking energy: -288.534 Base-Backbone interact. energy: 0.084 local terms energy: -340.249666 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 58.476 (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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1588.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.570267 (E_RNA) where: Base-Base interactions energy: -1130.766 where: short stacking energy: -457.939 Base-Backbone interact. energy: -2.050 local terms energy: -489.754339 where: bonds (distance) C4'-P energy: -95.129 bonds (distance) P-C4' energy: -78.020 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -141.216 Dist. restrs. and SS energy: 34.391 (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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1556.313613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.313613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.634312 (E_RNA) where: Base-Base interactions energy: -1106.098 where: short stacking energy: -451.602 Base-Backbone interact. energy: -0.396 local terms energy: -483.140910 where: bonds (distance) C4'-P energy: -85.851 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -93.423 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -149.339 Dist. restrs. and SS energy: 33.321 (S_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: 78 Temperature: 1.000000 Total energy: -1465.906191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.906191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.898106 (E_RNA) where: Base-Base interactions energy: -1017.159 where: short stacking energy: -419.847 Base-Backbone interact. energy: -1.694 local terms energy: -483.045777 where: bonds (distance) C4'-P energy: -87.103 bonds (distance) P-C4' energy: -87.284 flat angles C4'-P-C4' energy: -103.165 flat angles P-C4'-P energy: -68.062 tors. eta vs tors. theta energy: -137.432 Dist. restrs. and SS energy: 35.992 (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: 78 Temperature: 1.050000 Total energy: -1443.263474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.263474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.744302 (E_RNA) where: Base-Base interactions energy: -1014.264 where: short stacking energy: -407.885 Base-Backbone interact. energy: 0.759 local terms energy: -467.239851 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -91.082 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -145.608 Dist. restrs. and SS energy: 37.481 (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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1451.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.766950 (E_RNA) where: Base-Base interactions energy: -1030.578 where: short stacking energy: -444.305 Base-Backbone interact. energy: -1.291 local terms energy: -455.897400 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -98.507 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -146.518 Dist. restrs. and SS energy: 36.702 (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: 78 Temperature: 1.150000 Total energy: -1373.652889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.652889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.283414 (E_RNA) where: Base-Base interactions energy: -996.408 where: short stacking energy: -402.603 Base-Backbone interact. energy: -0.335 local terms energy: -418.540016 where: bonds (distance) C4'-P energy: -72.615 bonds (distance) P-C4' energy: -81.306 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -135.382 Dist. restrs. and SS energy: 41.631 (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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1260.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.581336 (E_RNA) where: Base-Base interactions energy: -894.018 where: short stacking energy: -383.194 Base-Backbone interact. energy: -2.186 local terms energy: -405.377238 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -96.193 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -121.310 Dist. restrs. and SS energy: 41.187 (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: 78 Temperature: 1.250000 Total energy: -1263.197427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.197427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.329197 (E_RNA) where: Base-Base interactions energy: -907.966 where: short stacking energy: -380.412 Base-Backbone interact. energy: 1.718 local terms energy: -403.081568 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -93.361 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -129.186 Dist. restrs. and SS energy: 46.132 (S_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: 78 Temperature: 1.300000 Total energy: -1086.006157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.006157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.594819 (E_RNA) where: Base-Base interactions energy: -776.118 where: short stacking energy: -317.085 Base-Backbone interact. energy: 0.515 local terms energy: -346.991975 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -97.384 Dist. restrs. and SS energy: 36.589 (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: 78 Temperature: 1.350000 Total energy: -1033.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.806148 (E_RNA) where: Base-Base interactions energy: -724.224 where: short stacking energy: -315.125 Base-Backbone interact. energy: -0.429 local terms energy: -362.152339 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -79.154 flat angles C4'-P-C4' energy: -72.289 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -97.431 Dist. restrs. and SS energy: 53.000 (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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1609.205278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.205278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.271943 (E_RNA) where: Base-Base interactions energy: -1137.280 where: short stacking energy: -448.844 Base-Backbone interact. energy: -2.295 local terms energy: -502.697018 where: bonds (distance) C4'-P energy: -81.105 bonds (distance) P-C4' energy: -98.338 flat angles C4'-P-C4' energy: -100.412 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -149.878 Dist. restrs. and SS energy: 33.067 (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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1562.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.894846 (E_RNA) where: Base-Base interactions energy: -1107.424 where: short stacking energy: -460.489 Base-Backbone interact. energy: 4.426 local terms energy: -485.897550 where: bonds (distance) C4'-P energy: -78.241 bonds (distance) P-C4' energy: -97.521 flat angles C4'-P-C4' energy: -94.197 flat angles P-C4'-P energy: -66.728 tors. eta vs tors. theta energy: -149.211 Dist. restrs. and SS energy: 26.036 (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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1481.436026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.436026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.294071 (E_RNA) where: Base-Base interactions energy: -1047.367 where: short stacking energy: -435.993 Base-Backbone interact. energy: 0.764 local terms energy: -473.691127 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -90.598 flat angles C4'-P-C4' energy: -92.879 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -143.833 Dist. restrs. and SS energy: 38.858 (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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1504.346735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.346735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.089574 (E_RNA) where: Base-Base interactions energy: -1044.958 where: short stacking energy: -427.566 Base-Backbone interact. energy: -2.365 local terms energy: -494.766473 where: bonds (distance) C4'-P energy: -83.682 bonds (distance) P-C4' energy: -92.360 flat angles C4'-P-C4' energy: -98.320 flat angles P-C4'-P energy: -71.581 tors. eta vs tors. theta energy: -148.824 Dist. restrs. and SS energy: 37.743 (S_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: 79 Temperature: 1.100000 Total energy: -1410.817045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.817045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.147907 (E_RNA) where: Base-Base interactions energy: -998.912 where: short stacking energy: -414.624 Base-Backbone interact. energy: 3.294 local terms energy: -452.530305 where: bonds (distance) C4'-P energy: -80.969 bonds (distance) P-C4' energy: -80.371 flat angles C4'-P-C4' energy: -97.225 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -129.659 Dist. restrs. and SS energy: 37.331 (S_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: 79 Temperature: 1.150000 Total energy: -1357.964578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.964578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.545903 (E_RNA) where: Base-Base interactions energy: -968.967 where: short stacking energy: -407.756 Base-Backbone interact. energy: 5.296 local terms energy: -432.874860 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -84.251 flat angles C4'-P-C4' energy: -104.874 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -131.197 Dist. restrs. and SS energy: 38.581 (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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1270.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.096142 (E_RNA) where: Base-Base interactions energy: -871.898 where: short stacking energy: -378.402 Base-Backbone interact. energy: 3.451 local terms energy: -440.648880 where: bonds (distance) C4'-P energy: -86.211 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -123.659 Dist. restrs. and SS energy: 38.137 (S_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: -1315.726668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.231083 (E_RNA) where: Base-Base interactions energy: -954.255 where: short stacking energy: -394.013 Base-Backbone interact. energy: 0.580 local terms energy: -398.556552 where: bonds (distance) C4'-P energy: -75.002 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -91.815 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -129.228 Dist. restrs. and SS energy: 36.504 (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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1049.837209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.837209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.888503 (E_RNA) where: Base-Base interactions energy: -737.917 where: short stacking energy: -308.389 Base-Backbone interact. energy: -0.382 local terms energy: -356.588773 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -92.580 Dist. restrs. and SS energy: 45.051 (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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1027.701393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.701393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.510651 (E_RNA) where: Base-Base interactions energy: -726.436 where: short stacking energy: -282.040 Base-Backbone interact. energy: -0.902 local terms energy: -339.172982 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: 38.809 (S_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: 80 Temperature: 0.900000 Total energy: -1617.467409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.467409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.585285 (E_RNA) where: Base-Base interactions energy: -1147.817 where: short stacking energy: -457.296 Base-Backbone interact. energy: -0.727 local terms energy: -501.041343 where: bonds (distance) C4'-P energy: -91.140 bonds (distance) P-C4' energy: -90.926 flat angles C4'-P-C4' energy: -100.831 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -150.948 Dist. restrs. and SS energy: 32.118 (S_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: -1556.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.791135 (E_RNA) where: Base-Base interactions energy: -1100.889 where: short stacking energy: -471.914 Base-Backbone interact. energy: -1.480 local terms energy: -489.421811 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -89.072 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -149.973 Dist. restrs. and SS energy: 34.830 (S_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: -1527.293363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.293363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.181753 (E_RNA) where: Base-Base interactions energy: -1067.894 where: short stacking energy: -446.389 Base-Backbone interact. energy: -1.466 local terms energy: -497.820820 where: bonds (distance) C4'-P energy: -89.013 bonds (distance) P-C4' energy: -88.232 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -76.184 tors. eta vs tors. theta energy: -153.723 Dist. restrs. and SS energy: 39.888 (S_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: 80 Temperature: 1.050000 Total energy: -1474.322068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.322068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.623740 (E_RNA) where: Base-Base interactions energy: -1040.135 where: short stacking energy: -445.979 Base-Backbone interact. energy: -1.491 local terms energy: -466.997558 where: bonds (distance) C4'-P energy: -83.382 bonds (distance) P-C4' energy: -83.973 flat angles C4'-P-C4' energy: -97.278 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -140.457 Dist. restrs. and SS energy: 34.302 (S_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: -1430.042693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.042693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.179601 (E_RNA) where: Base-Base interactions energy: -995.148 where: short stacking energy: -403.416 Base-Backbone interact. energy: -0.816 local terms energy: -462.215730 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -99.166 flat angles P-C4'-P energy: -68.143 tors. eta vs tors. theta energy: -135.865 Dist. restrs. and SS energy: 28.137 (S_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: 80 Temperature: 1.150000 Total energy: -1360.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.829827 (E_RNA) where: Base-Base interactions energy: -971.209 where: short stacking energy: -413.152 Base-Backbone interact. energy: -4.429 local terms energy: -429.191751 where: bonds (distance) C4'-P energy: -82.255 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -70.577 tors. eta vs tors. theta energy: -126.692 Dist. restrs. and SS energy: 44.716 (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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1316.818764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.818764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.753850 (E_RNA) where: Base-Base interactions energy: -917.151 where: short stacking energy: -394.899 Base-Backbone interact. energy: -0.424 local terms energy: -432.178180 where: bonds (distance) C4'-P energy: -77.505 bonds (distance) P-C4' energy: -84.549 flat angles C4'-P-C4' energy: -83.110 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -130.385 Dist. restrs. and SS energy: 32.935 (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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1288.304932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.304932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.812689 (E_RNA) where: Base-Base interactions energy: -934.808 where: short stacking energy: -396.573 Base-Backbone interact. energy: -0.021 local terms energy: -386.983856 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -139.923 Dist. restrs. and SS energy: 33.508 (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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1057.418469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.418469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.942071 (E_RNA) where: Base-Base interactions energy: -752.307 where: short stacking energy: -325.388 Base-Backbone interact. energy: 0.791 local terms energy: -351.425890 where: bonds (distance) C4'-P energy: -64.277 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -92.416 Dist. restrs. and SS energy: 45.524 (S_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: -1001.032529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.032529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.053433 (E_RNA) where: Base-Base interactions energy: -704.886 where: short stacking energy: -288.804 Base-Backbone interact. energy: 0.772 local terms energy: -342.938617 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -88.853 Dist. restrs. and SS energy: 46.021 (S_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: 81 Temperature: 0.900000 Total energy: -1597.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.363213 (E_RNA) where: Base-Base interactions energy: -1136.455 where: short stacking energy: -469.063 Base-Backbone interact. energy: -0.917 local terms energy: -491.991400 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -101.916 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -158.133 Dist. restrs. and SS energy: 31.677 (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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1577.949480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.949480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.313724 (E_RNA) where: Base-Base interactions energy: -1108.170 where: short stacking energy: -467.935 Base-Backbone interact. energy: -2.654 local terms energy: -502.489192 where: bonds (distance) C4'-P energy: -90.130 bonds (distance) P-C4' energy: -93.280 flat angles C4'-P-C4' energy: -101.429 flat angles P-C4'-P energy: -68.463 tors. eta vs tors. theta energy: -149.187 Dist. restrs. and SS energy: 35.364 (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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1535.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.597181 (E_RNA) where: Base-Base interactions energy: -1104.025 where: short stacking energy: -468.644 Base-Backbone interact. energy: 8.810 local terms energy: -474.382289 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -98.328 flat angles P-C4'-P energy: -68.092 tors. eta vs tors. theta energy: -152.676 Dist. restrs. and SS energy: 34.166 (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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1461.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.769509 (E_RNA) where: Base-Base interactions energy: -1023.685 where: short stacking energy: -427.224 Base-Backbone interact. energy: -0.054 local terms energy: -477.031066 where: bonds (distance) C4'-P energy: -91.900 bonds (distance) P-C4' energy: -86.657 flat angles C4'-P-C4' energy: -96.348 flat angles P-C4'-P energy: -62.047 tors. eta vs tors. theta energy: -140.079 Dist. restrs. and SS energy: 38.925 (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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1418.307965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.307965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.803774 (E_RNA) where: Base-Base interactions energy: -1002.014 where: short stacking energy: -433.840 Base-Backbone interact. energy: -1.131 local terms energy: -448.659574 where: bonds (distance) C4'-P energy: -76.286 bonds (distance) P-C4' energy: -69.431 flat angles C4'-P-C4' energy: -103.138 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -141.045 Dist. restrs. and SS energy: 33.496 (S_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: 81 Temperature: 1.150000 Total energy: -1345.649741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.649741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.344331 (E_RNA) where: Base-Base interactions energy: -939.391 where: short stacking energy: -415.193 Base-Backbone interact. energy: 3.721 local terms energy: -453.673762 where: bonds (distance) C4'-P energy: -86.426 bonds (distance) P-C4' energy: -89.597 flat angles C4'-P-C4' energy: -95.860 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -134.168 Dist. restrs. and SS energy: 43.695 (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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1354.517301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.517301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.954390 (E_RNA) where: Base-Base interactions energy: -948.737 where: short stacking energy: -391.573 Base-Backbone interact. energy: 1.914 local terms energy: -449.131734 where: bonds (distance) C4'-P energy: -70.989 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -92.846 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -140.191 Dist. restrs. and SS energy: 41.437 (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: 81 Temperature: 1.250000 Total energy: -1289.589104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.589104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.248481 (E_RNA) where: Base-Base interactions energy: -906.771 where: short stacking energy: -396.829 Base-Backbone interact. energy: -0.052 local terms energy: -424.425431 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -82.767 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -125.350 Dist. restrs. and SS energy: 41.659 (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: 81 Temperature: 1.300000 Total energy: -1095.574369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.574369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.780386 (E_RNA) where: Base-Base interactions energy: -793.215 where: short stacking energy: -316.685 Base-Backbone interact. energy: -0.621 local terms energy: -342.944722 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -92.360 Dist. restrs. and SS energy: 41.206 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -989.548940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.548940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.383894 (E_RNA) where: Base-Base interactions energy: -698.246 where: short stacking energy: -297.746 Base-Backbone interact. energy: -1.179 local terms energy: -343.958913 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -93.245 Dist. restrs. and SS energy: 53.835 (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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1590.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.872428 (E_RNA) where: Base-Base interactions energy: -1134.126 where: short stacking energy: -460.872 Base-Backbone interact. energy: 6.912 local terms energy: -492.657708 where: bonds (distance) C4'-P energy: -81.375 bonds (distance) P-C4' energy: -81.534 flat angles C4'-P-C4' energy: -105.949 flat angles P-C4'-P energy: -72.448 tors. eta vs tors. theta energy: -151.351 Dist. restrs. and SS energy: 29.115 (S_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: 82 Temperature: 0.950000 Total energy: -1548.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.733717 (E_RNA) where: Base-Base interactions energy: -1065.504 where: short stacking energy: -455.798 Base-Backbone interact. energy: -2.642 local terms energy: -511.587613 where: bonds (distance) C4'-P energy: -97.881 bonds (distance) P-C4' energy: -95.929 flat angles C4'-P-C4' energy: -90.325 flat angles P-C4'-P energy: -74.446 tors. eta vs tors. theta energy: -153.007 Dist. restrs. and SS energy: 30.880 (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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1536.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.615681 (E_RNA) where: Base-Base interactions energy: -1059.942 where: short stacking energy: -456.792 Base-Backbone interact. energy: -2.857 local terms energy: -513.817121 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -89.511 flat angles C4'-P-C4' energy: -102.196 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -150.965 Dist. restrs. and SS energy: 39.797 (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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1446.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.116948 (E_RNA) where: Base-Base interactions energy: -1013.227 where: short stacking energy: -412.103 Base-Backbone interact. energy: 0.034 local terms energy: -470.924568 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -88.706 flat angles C4'-P-C4' energy: -92.438 flat angles P-C4'-P energy: -64.239 tors. eta vs tors. theta energy: -138.636 Dist. restrs. and SS energy: 37.788 (S_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: -1458.224337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.224337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.958869 (E_RNA) where: Base-Base interactions energy: -1046.450 where: short stacking energy: -418.433 Base-Backbone interact. energy: -1.690 local terms energy: -439.819246 where: bonds (distance) C4'-P energy: -70.550 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -98.582 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -135.317 Dist. restrs. and SS energy: 29.735 (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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1365.268274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.268274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.910705 (E_RNA) where: Base-Base interactions energy: -953.748 where: short stacking energy: -380.968 Base-Backbone interact. energy: -0.743 local terms energy: -448.419650 where: bonds (distance) C4'-P energy: -82.690 bonds (distance) P-C4' energy: -76.011 flat angles C4'-P-C4' energy: -94.339 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -130.894 Dist. restrs. and SS energy: 37.642 (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: 82 Temperature: 1.200000 Total energy: -1349.877528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.877528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.532217 (E_RNA) where: Base-Base interactions energy: -954.135 where: short stacking energy: -398.971 Base-Backbone interact. energy: -1.177 local terms energy: -431.220009 where: bonds (distance) C4'-P energy: -77.452 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -129.698 Dist. restrs. and SS energy: 36.655 (S_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: 82 Temperature: 1.250000 Total energy: -1290.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.498228 (E_RNA) where: Base-Base interactions energy: -908.485 where: short stacking energy: -373.132 Base-Backbone interact. energy: -0.748 local terms energy: -416.265867 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -132.442 Dist. restrs. and SS energy: 35.146 (S_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: -1128.640738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.640738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.258009 (E_RNA) where: Base-Base interactions energy: -770.593 where: short stacking energy: -320.166 Base-Backbone interact. energy: -0.331 local terms energy: -397.333954 where: bonds (distance) C4'-P energy: -83.282 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 39.617 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -980.658644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.658644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.071684 (E_RNA) where: Base-Base interactions energy: -700.184 where: short stacking energy: -302.179 Base-Backbone interact. energy: -1.789 local terms energy: -330.098314 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -63.639 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -93.503 Dist. restrs. and SS energy: 51.413 (S_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: -1593.537441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.537441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.727953 (E_RNA) where: Base-Base interactions energy: -1147.275 where: short stacking energy: -485.461 Base-Backbone interact. energy: 0.992 local terms energy: -481.445342 where: bonds (distance) C4'-P energy: -78.919 bonds (distance) P-C4' energy: -85.178 flat angles C4'-P-C4' energy: -100.690 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -149.866 Dist. restrs. and SS energy: 34.191 (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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1583.317873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.317873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.100962 (E_RNA) where: Base-Base interactions energy: -1114.164 where: short stacking energy: -484.609 Base-Backbone interact. energy: -2.174 local terms energy: -502.762959 where: bonds (distance) C4'-P energy: -84.376 bonds (distance) P-C4' energy: -90.111 flat angles C4'-P-C4' energy: -103.817 flat angles P-C4'-P energy: -72.816 tors. eta vs tors. theta energy: -151.644 Dist. restrs. and SS energy: 35.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1553.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.848815 (E_RNA) where: Base-Base interactions energy: -1120.890 where: short stacking energy: -466.739 Base-Backbone interact. energy: 2.613 local terms energy: -469.572333 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -83.233 flat angles C4'-P-C4' energy: -100.048 flat angles P-C4'-P energy: -76.602 tors. eta vs tors. theta energy: -143.339 Dist. restrs. and SS energy: 34.664 (S_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: 83 Temperature: 1.050000 Total energy: -1445.161603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.161603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.128599 (E_RNA) where: Base-Base interactions energy: -1029.335 where: short stacking energy: -441.507 Base-Backbone interact. energy: 0.339 local terms energy: -454.131921 where: bonds (distance) C4'-P energy: -79.176 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -95.549 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -141.314 Dist. restrs. and SS energy: 37.967 (S_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: 83 Temperature: 1.100000 Total energy: -1419.644605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.644605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.253574 (E_RNA) where: Base-Base interactions energy: -1005.735 where: short stacking energy: -403.929 Base-Backbone interact. energy: 1.456 local terms energy: -454.974573 where: bonds (distance) C4'-P energy: -70.867 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -103.969 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -135.467 Dist. restrs. and SS energy: 39.609 (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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1354.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.225668 (E_RNA) where: Base-Base interactions energy: -958.267 where: short stacking energy: -397.608 Base-Backbone interact. energy: -2.724 local terms energy: -433.234807 where: bonds (distance) C4'-P energy: -72.093 bonds (distance) P-C4' energy: -83.344 flat angles C4'-P-C4' energy: -88.788 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -134.593 Dist. restrs. and SS energy: 39.545 (S_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: 83 Temperature: 1.200000 Total energy: -1362.834431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.834431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.217595 (E_RNA) where: Base-Base interactions energy: -969.821 where: short stacking energy: -409.870 Base-Backbone interact. energy: 1.888 local terms energy: -437.283869 where: bonds (distance) C4'-P energy: -75.379 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -134.985 Dist. restrs. and SS energy: 42.383 (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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1308.026029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.026029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.051753 (E_RNA) where: Base-Base interactions energy: -927.725 where: short stacking energy: -383.778 Base-Backbone interact. energy: 3.503 local terms energy: -419.829887 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -74.512 flat angles C4'-P-C4' energy: -87.341 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -133.130 Dist. restrs. and SS energy: 36.026 (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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1119.954147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.954147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.600351 (E_RNA) where: Base-Base interactions energy: -801.739 where: short stacking energy: -336.901 Base-Backbone interact. energy: -0.688 local terms energy: -359.173059 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -87.503 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -109.076 Dist. restrs. and SS energy: 41.646 (S_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: -972.206580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.977815 (E_RNA) where: Base-Base interactions energy: -695.159 where: short stacking energy: -265.645 Base-Backbone interact. energy: 6.229 local terms energy: -325.047488 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -84.930 Dist. restrs. and SS energy: 41.771 (S_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: 84 Temperature: 0.900000 Total energy: -1594.477728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.477728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.052456 (E_RNA) where: Base-Base interactions energy: -1127.620 where: short stacking energy: -465.359 Base-Backbone interact. energy: -1.225 local terms energy: -503.207265 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -108.131 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -152.011 Dist. restrs. and SS energy: 37.575 (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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1572.293779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.194499 (E_RNA) where: Base-Base interactions energy: -1122.384 where: short stacking energy: -471.891 Base-Backbone interact. energy: -0.855 local terms energy: -488.955842 where: bonds (distance) C4'-P energy: -93.753 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -68.512 tors. eta vs tors. theta energy: -143.237 Dist. restrs. and SS energy: 39.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1529.085596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.085596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.194049 (E_RNA) where: Base-Base interactions energy: -1072.013 where: short stacking energy: -448.802 Base-Backbone interact. energy: -3.041 local terms energy: -490.140466 where: bonds (distance) C4'-P energy: -76.837 bonds (distance) P-C4' energy: -89.716 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -64.905 tors. eta vs tors. theta energy: -151.689 Dist. restrs. and SS energy: 36.108 (S_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: 84 Temperature: 1.050000 Total energy: -1488.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.810541 (E_RNA) where: Base-Base interactions energy: -1068.088 where: short stacking energy: -450.575 Base-Backbone interact. energy: -0.432 local terms energy: -454.290320 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -77.062 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -142.777 Dist. restrs. and SS energy: 34.061 (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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1404.224046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.224046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.847190 (E_RNA) where: Base-Base interactions energy: -978.964 where: short stacking energy: -413.139 Base-Backbone interact. energy: -0.529 local terms energy: -466.353991 where: bonds (distance) C4'-P energy: -94.470 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -69.811 tors. eta vs tors. theta energy: -131.875 Dist. restrs. and SS energy: 41.623 (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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1385.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.431931 (E_RNA) where: Base-Base interactions energy: -976.792 where: short stacking energy: -401.088 Base-Backbone interact. energy: -0.507 local terms energy: -445.132544 where: bonds (distance) C4'-P energy: -88.694 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -97.601 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -123.427 Dist. restrs. and SS energy: 36.662 (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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1353.092364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.092364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.473980 (E_RNA) where: Base-Base interactions energy: -964.785 where: short stacking energy: -403.487 Base-Backbone interact. energy: -0.025 local terms energy: -424.664031 where: bonds (distance) C4'-P energy: -82.462 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -93.710 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -134.553 Dist. restrs. and SS energy: 36.382 (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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1267.464942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.464942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.441919 (E_RNA) where: Base-Base interactions energy: -898.838 where: short stacking energy: -385.490 Base-Backbone interact. energy: -0.625 local terms energy: -400.978642 where: bonds (distance) C4'-P energy: -73.353 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -131.783 Dist. restrs. and SS energy: 32.977 (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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1114.043954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.043954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.485037 (E_RNA) where: Base-Base interactions energy: -787.842 where: short stacking energy: -320.938 Base-Backbone interact. energy: 3.350 local terms energy: -374.993528 where: bonds (distance) C4'-P energy: -62.671 bonds (distance) P-C4' energy: -76.562 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -45.587 tors. eta vs tors. theta energy: -104.209 Dist. restrs. and SS energy: 45.441 (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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -978.004402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.004402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.361346 (E_RNA) where: Base-Base interactions energy: -671.740 where: short stacking energy: -279.758 Base-Backbone interact. energy: -1.016 local terms energy: -356.605727 where: bonds (distance) C4'-P energy: -76.763 bonds (distance) P-C4' energy: -70.571 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -86.717 Dist. restrs. and SS energy: 51.357 (S_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: 85 Temperature: 0.900000 Total energy: -1615.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.209766 (E_RNA) where: Base-Base interactions energy: -1153.647 where: short stacking energy: -471.633 Base-Backbone interact. energy: -1.905 local terms energy: -498.658103 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -80.293 flat angles C4'-P-C4' energy: -112.096 flat angles P-C4'-P energy: -73.207 tors. eta vs tors. theta energy: -146.138 Dist. restrs. and SS energy: 38.734 (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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1559.523656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.523656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.708062 (E_RNA) where: Base-Base interactions energy: -1083.590 where: short stacking energy: -451.116 Base-Backbone interact. energy: -1.014 local terms energy: -516.104140 where: bonds (distance) C4'-P energy: -89.621 bonds (distance) P-C4' energy: -92.107 flat angles C4'-P-C4' energy: -110.248 flat angles P-C4'-P energy: -71.340 tors. eta vs tors. theta energy: -152.787 Dist. restrs. and SS energy: 41.184 (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: 85 Temperature: 1.000000 Total energy: -1506.328101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.925478 (E_RNA) where: Base-Base interactions energy: -1060.950 where: short stacking energy: -434.779 Base-Backbone interact. energy: -0.609 local terms energy: -476.365884 where: bonds (distance) C4'-P energy: -78.267 bonds (distance) P-C4' energy: -88.618 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -65.698 tors. eta vs tors. theta energy: -148.160 Dist. restrs. and SS energy: 31.597 (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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1448.958423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.958423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.667757 (E_RNA) where: Base-Base interactions energy: -1027.295 where: short stacking energy: -436.242 Base-Backbone interact. energy: 1.142 local terms energy: -456.514610 where: bonds (distance) C4'-P energy: -85.060 bonds (distance) P-C4' energy: -74.732 flat angles C4'-P-C4' energy: -94.656 flat angles P-C4'-P energy: -63.048 tors. eta vs tors. theta energy: -139.018 Dist. restrs. and SS energy: 33.709 (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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1423.708396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.708396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.140254 (E_RNA) where: Base-Base interactions energy: -1015.760 where: short stacking energy: -416.526 Base-Backbone interact. energy: -1.383 local terms energy: -438.997232 where: bonds (distance) C4'-P energy: -81.610 bonds (distance) P-C4' energy: -83.724 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -131.050 Dist. restrs. and SS energy: 32.432 (S_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: 85 Temperature: 1.150000 Total energy: -1334.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.969593 (E_RNA) where: Base-Base interactions energy: -948.189 where: short stacking energy: -393.525 Base-Backbone interact. energy: 0.640 local terms energy: -432.420264 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -58.543 tors. eta vs tors. theta energy: -130.739 Dist. restrs. and SS energy: 45.164 (S_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: 85 Temperature: 1.200000 Total energy: -1304.337753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.337753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.663855 (E_RNA) where: Base-Base interactions energy: -917.496 where: short stacking energy: -367.380 Base-Backbone interact. energy: -1.182 local terms energy: -430.986038 where: bonds (distance) C4'-P energy: -83.348 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -88.045 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -127.753 Dist. restrs. and SS energy: 45.326 (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: 85 Temperature: 1.250000 Total energy: -1170.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.053383 (E_RNA) where: Base-Base interactions energy: -808.606 where: short stacking energy: -347.856 Base-Backbone interact. energy: -1.806 local terms energy: -399.641045 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -86.766 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -113.583 Dist. restrs. and SS energy: 39.319 (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: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1237.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.980146 (E_RNA) where: Base-Base interactions energy: -882.086 where: short stacking energy: -372.519 Base-Backbone interact. energy: 0.864 local terms energy: -397.757651 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -74.895 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -120.352 Dist. restrs. and SS energy: 41.150 (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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -939.847684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.847684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.597440 (E_RNA) where: Base-Base interactions energy: -655.634 where: short stacking energy: -279.412 Base-Backbone interact. energy: -0.079 local terms energy: -329.884498 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -82.709 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -85.826 Dist. restrs. and SS energy: 45.750 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1594.148290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.148290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.100374 (E_RNA) where: Base-Base interactions energy: -1115.154 where: short stacking energy: -464.997 Base-Backbone interact. energy: -2.141 local terms energy: -512.805256 where: bonds (distance) C4'-P energy: -98.637 bonds (distance) P-C4' energy: -83.275 flat angles C4'-P-C4' energy: -107.405 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -153.762 Dist. restrs. and SS energy: 35.952 (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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1530.744031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.680642 (E_RNA) where: Base-Base interactions energy: -1072.399 where: short stacking energy: -450.305 Base-Backbone interact. energy: -1.305 local terms energy: -493.977062 where: bonds (distance) C4'-P energy: -89.799 bonds (distance) P-C4' energy: -89.751 flat angles C4'-P-C4' energy: -99.962 flat angles P-C4'-P energy: -68.439 tors. eta vs tors. theta energy: -146.026 Dist. restrs. and SS energy: 36.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1518.595444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.595444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.557852 (E_RNA) where: Base-Base interactions energy: -1077.823 where: short stacking energy: -443.678 Base-Backbone interact. energy: -0.738 local terms energy: -473.996972 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -86.833 flat angles C4'-P-C4' energy: -100.406 flat angles P-C4'-P energy: -69.675 tors. eta vs tors. theta energy: -145.926 Dist. restrs. and SS energy: 33.962 (S_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: 86 Temperature: 1.050000 Total energy: -1425.327243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.327243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.242092 (E_RNA) where: Base-Base interactions energy: -993.100 where: short stacking energy: -411.831 Base-Backbone interact. energy: -0.943 local terms energy: -470.199599 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -83.577 flat angles C4'-P-C4' energy: -101.805 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -138.571 Dist. restrs. and SS energy: 38.915 (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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1430.518303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.518303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.067986 (E_RNA) where: Base-Base interactions energy: -1008.395 where: short stacking energy: -409.609 Base-Backbone interact. energy: -2.233 local terms energy: -454.439839 where: bonds (distance) C4'-P energy: -83.054 bonds (distance) P-C4' energy: -81.084 flat angles C4'-P-C4' energy: -93.886 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -139.182 Dist. restrs. and SS energy: 34.550 (S_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: 86 Temperature: 1.150000 Total energy: -1376.123423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.123423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.553088 (E_RNA) where: Base-Base interactions energy: -963.265 where: short stacking energy: -421.175 Base-Backbone interact. energy: 0.027 local terms energy: -449.315287 where: bonds (distance) C4'-P energy: -85.911 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -90.320 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -140.443 Dist. restrs. and SS energy: 36.430 (S_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: 86 Temperature: 1.200000 Total energy: -1310.035543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.035543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.939077 (E_RNA) where: Base-Base interactions energy: -925.949 where: short stacking energy: -365.684 Base-Backbone interact. energy: -0.073 local terms energy: -422.917100 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -80.594 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -134.286 Dist. restrs. and SS energy: 38.904 (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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1173.567789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.567789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.140204 (E_RNA) where: Base-Base interactions energy: -787.590 where: short stacking energy: -320.252 Base-Backbone interact. energy: -1.789 local terms energy: -424.761244 where: bonds (distance) C4'-P energy: -71.944 bonds (distance) P-C4' energy: -90.710 flat angles C4'-P-C4' energy: -96.302 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -105.018 Dist. restrs. and SS energy: 40.572 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1159.906321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.906321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.968914 (E_RNA) where: Base-Base interactions energy: -830.908 where: short stacking energy: -342.974 Base-Backbone interact. energy: 0.124 local terms energy: -366.184756 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -75.351 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 37.063 (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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1009.426618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.426618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.413962 (E_RNA) where: Base-Base interactions energy: -718.420 where: short stacking energy: -303.552 Base-Backbone interact. energy: 3.743 local terms energy: -351.737203 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -85.658 flat angles C4'-P-C4' energy: -70.264 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -81.401 Dist. restrs. and SS energy: 56.987 (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: 87 Temperature: 0.900000 Total energy: -1602.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.757869 (E_RNA) where: Base-Base interactions energy: -1131.837 where: short stacking energy: -477.204 Base-Backbone interact. energy: 1.455 local terms energy: -506.376468 where: bonds (distance) C4'-P energy: -88.913 bonds (distance) P-C4' energy: -95.305 flat angles C4'-P-C4' energy: -102.486 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -153.973 Dist. restrs. and SS energy: 34.478 (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: 87 Temperature: 0.950000 Total energy: -1545.884941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.884941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.906045 (E_RNA) where: Base-Base interactions energy: -1098.786 where: short stacking energy: -471.110 Base-Backbone interact. energy: -3.297 local terms energy: -484.822915 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -88.182 flat angles C4'-P-C4' energy: -95.621 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -153.358 Dist. restrs. and SS energy: 41.021 (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: 87 Temperature: 1.000000 Total energy: -1550.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.977709 (E_RNA) where: Base-Base interactions energy: -1099.560 where: short stacking energy: -454.161 Base-Backbone interact. energy: 1.686 local terms energy: -487.104408 where: bonds (distance) C4'-P energy: -86.144 bonds (distance) P-C4' energy: -90.305 flat angles C4'-P-C4' energy: -94.642 flat angles P-C4'-P energy: -69.690 tors. eta vs tors. theta energy: -146.323 Dist. restrs. and SS energy: 34.385 (S_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: 87 Temperature: 1.050000 Total energy: -1453.244026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.244026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.797985 (E_RNA) where: Base-Base interactions energy: -1027.535 where: short stacking energy: -428.610 Base-Backbone interact. energy: -0.635 local terms energy: -460.627628 where: bonds (distance) C4'-P energy: -73.763 bonds (distance) P-C4' energy: -88.337 flat angles C4'-P-C4' energy: -91.007 flat angles P-C4'-P energy: -70.586 tors. eta vs tors. theta energy: -136.935 Dist. restrs. and SS energy: 35.554 (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: 87 Temperature: 1.100000 Total energy: -1396.648008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.648008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.600058 (E_RNA) where: Base-Base interactions energy: -1006.496 where: short stacking energy: -411.699 Base-Backbone interact. energy: -0.453 local terms energy: -430.651212 where: bonds (distance) C4'-P energy: -82.391 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -99.009 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -130.702 Dist. restrs. and SS energy: 40.952 (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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1370.890031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.890031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.831625 (E_RNA) where: Base-Base interactions energy: -957.073 where: short stacking energy: -407.462 Base-Backbone interact. energy: -1.170 local terms energy: -453.587880 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -101.975 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -144.235 Dist. restrs. and SS energy: 40.942 (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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1320.117504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.117504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.329402 (E_RNA) where: Base-Base interactions energy: -918.734 where: short stacking energy: -386.408 Base-Backbone interact. energy: -1.046 local terms energy: -441.549660 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -82.590 flat angles C4'-P-C4' energy: -93.010 flat angles P-C4'-P energy: -65.937 tors. eta vs tors. theta energy: -127.346 Dist. restrs. and SS energy: 41.212 (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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1155.735339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.735339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.929741 (E_RNA) where: Base-Base interactions energy: -822.390 where: short stacking energy: -345.502 Base-Backbone interact. energy: -0.461 local terms energy: -365.078678 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -118.818 Dist. restrs. and SS energy: 32.194 (S_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: 87 Temperature: 1.300000 Total energy: -1180.917450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.917450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.299607 (E_RNA) where: Base-Base interactions energy: -835.217 where: short stacking energy: -324.204 Base-Backbone interact. energy: 1.930 local terms energy: -391.012870 where: bonds (distance) C4'-P energy: -81.531 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -108.078 Dist. restrs. and SS energy: 43.382 (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: 87 Temperature: 1.350000 Total energy: -1076.633039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.633039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.295143 (E_RNA) where: Base-Base interactions energy: -770.387 where: short stacking energy: -303.716 Base-Backbone interact. energy: 2.253 local terms energy: -357.161760 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -71.333 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -94.201 Dist. restrs. and SS energy: 48.662 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1593.995257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.113283 (E_RNA) where: Base-Base interactions energy: -1112.545 where: short stacking energy: -459.968 Base-Backbone interact. energy: -0.611 local terms energy: -514.956761 where: bonds (distance) C4'-P energy: -92.098 bonds (distance) P-C4' energy: -93.742 flat angles C4'-P-C4' energy: -109.325 flat angles P-C4'-P energy: -77.201 tors. eta vs tors. theta energy: -142.590 Dist. restrs. and SS energy: 34.118 (S_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: 88 Temperature: 0.950000 Total energy: -1560.355132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.355132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.322437 (E_RNA) where: Base-Base interactions energy: -1093.721 where: short stacking energy: -471.127 Base-Backbone interact. energy: 0.907 local terms energy: -505.508505 where: bonds (distance) C4'-P energy: -93.759 bonds (distance) P-C4' energy: -87.714 flat angles C4'-P-C4' energy: -105.629 flat angles P-C4'-P energy: -64.130 tors. eta vs tors. theta energy: -154.276 Dist. restrs. and SS energy: 37.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1539.011265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.011265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.626117 (E_RNA) where: Base-Base interactions energy: -1101.527 where: short stacking energy: -447.572 Base-Backbone interact. energy: 0.441 local terms energy: -469.540070 where: bonds (distance) C4'-P energy: -69.199 bonds (distance) P-C4' energy: -90.713 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -147.204 Dist. restrs. and SS energy: 31.615 (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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1439.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.979576 (E_RNA) where: Base-Base interactions energy: -1011.769 where: short stacking energy: -425.463 Base-Backbone interact. energy: 0.518 local terms energy: -466.728150 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -88.276 flat angles P-C4'-P energy: -68.939 tors. eta vs tors. theta energy: -144.873 Dist. restrs. and SS energy: 38.854 (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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1429.282914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.282914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.964747 (E_RNA) where: Base-Base interactions energy: -1016.620 where: short stacking energy: -433.729 Base-Backbone interact. energy: 1.176 local terms energy: -455.520652 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -97.582 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -146.391 Dist. restrs. and SS energy: 41.682 (S_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: 88 Temperature: 1.150000 Total energy: -1365.445096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.445096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.546049 (E_RNA) where: Base-Base interactions energy: -974.625 where: short stacking energy: -412.504 Base-Backbone interact. energy: 0.718 local terms energy: -429.639318 where: bonds (distance) C4'-P energy: -86.601 bonds (distance) P-C4' energy: -80.803 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -133.817 Dist. restrs. and SS energy: 38.101 (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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1331.681625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.681625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.450087 (E_RNA) where: Base-Base interactions energy: -938.348 where: short stacking energy: -378.297 Base-Backbone interact. energy: -1.557 local terms energy: -430.544573 where: bonds (distance) C4'-P energy: -83.914 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -89.980 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -134.767 Dist. restrs. and SS energy: 38.768 (S_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: 88 Temperature: 1.250000 Total energy: -1146.230173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.230173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.183854 (E_RNA) where: Base-Base interactions energy: -786.355 where: short stacking energy: -349.504 Base-Backbone interact. energy: -0.395 local terms energy: -393.433214 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -111.969 Dist. restrs. and SS energy: 33.954 (S_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: 88 Temperature: 1.300000 Total energy: -1144.576468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.576468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.647576 (E_RNA) where: Base-Base interactions energy: -780.293 where: short stacking energy: -305.154 Base-Backbone interact. energy: -0.072 local terms energy: -406.281769 where: bonds (distance) C4'-P energy: -75.273 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -119.339 Dist. restrs. and SS energy: 42.071 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -986.257146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.257146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.123370 (E_RNA) where: Base-Base interactions energy: -685.472 where: short stacking energy: -266.181 Base-Backbone interact. energy: -1.081 local terms energy: -351.570654 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -92.381 Dist. restrs. and SS energy: 51.866 (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: 89 Temperature: 0.900000 Total energy: -1587.574793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.574793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.782884 (E_RNA) where: Base-Base interactions energy: -1106.985 where: short stacking energy: -488.444 Base-Backbone interact. energy: -1.272 local terms energy: -516.525760 where: bonds (distance) C4'-P energy: -99.202 bonds (distance) P-C4' energy: -91.289 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -70.011 tors. eta vs tors. theta energy: -150.709 Dist. restrs. and SS energy: 37.208 (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: 89 Temperature: 0.950000 Total energy: -1578.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.955188 (E_RNA) where: Base-Base interactions energy: -1112.365 where: short stacking energy: -467.827 Base-Backbone interact. energy: 1.068 local terms energy: -507.658167 where: bonds (distance) C4'-P energy: -90.019 bonds (distance) P-C4' energy: -86.508 flat angles C4'-P-C4' energy: -101.919 flat angles P-C4'-P energy: -69.756 tors. eta vs tors. theta energy: -159.456 Dist. restrs. and SS energy: 40.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1544.441759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.441759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.502922 (E_RNA) where: Base-Base interactions energy: -1069.085 where: short stacking energy: -445.733 Base-Backbone interact. energy: -0.549 local terms energy: -506.868735 where: bonds (distance) C4'-P energy: -77.282 bonds (distance) P-C4' energy: -99.039 flat angles C4'-P-C4' energy: -105.429 flat angles P-C4'-P energy: -73.920 tors. eta vs tors. theta energy: -151.198 Dist. restrs. and SS energy: 32.061 (S_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: 89 Temperature: 1.050000 Total energy: -1426.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.108006 (E_RNA) where: Base-Base interactions energy: -1018.693 where: short stacking energy: -424.683 Base-Backbone interact. energy: 0.253 local terms energy: -447.668107 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -83.882 flat angles C4'-P-C4' energy: -94.535 flat angles P-C4'-P energy: -66.097 tors. eta vs tors. theta energy: -128.546 Dist. restrs. and SS energy: 39.924 (S_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: 89 Temperature: 1.100000 Total energy: -1423.371735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.371735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.181371 (E_RNA) where: Base-Base interactions energy: -1029.537 where: short stacking energy: -429.391 Base-Backbone interact. energy: 0.759 local terms energy: -428.403947 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -95.296 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -142.515 Dist. restrs. and SS energy: 33.810 (S_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: 89 Temperature: 1.150000 Total energy: -1369.864676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.548177 (E_RNA) where: Base-Base interactions energy: -986.642 where: short stacking energy: -405.410 Base-Backbone interact. energy: 2.631 local terms energy: -425.537083 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -87.977 flat angles C4'-P-C4' energy: -92.119 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -131.830 Dist. restrs. and SS energy: 39.684 (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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1306.229714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.164877 (E_RNA) where: Base-Base interactions energy: -929.978 where: short stacking energy: -382.294 Base-Backbone interact. energy: -0.118 local terms energy: -414.068365 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -76.948 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -131.761 Dist. restrs. and SS energy: 37.935 (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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1256.356804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.356804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.413283 (E_RNA) where: Base-Base interactions energy: -889.262 where: short stacking energy: -359.999 Base-Backbone interact. energy: -1.788 local terms energy: -413.363478 where: bonds (distance) C4'-P energy: -69.247 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 48.056 (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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1104.551496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.386757 (E_RNA) where: Base-Base interactions energy: -783.377 where: short stacking energy: -328.209 Base-Backbone interact. energy: 2.665 local terms energy: -364.674636 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: 40.835 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -936.495106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.495106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.593059 (E_RNA) where: Base-Base interactions energy: -634.820 where: short stacking energy: -274.967 Base-Backbone interact. energy: -0.721 local terms energy: -350.051207 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -56.442 tors. eta vs tors. theta energy: -76.761 Dist. restrs. and SS energy: 49.098 (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: 90 Temperature: 0.900000 Total energy: -1603.093653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.093653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.984982 (E_RNA) where: Base-Base interactions energy: -1122.584 where: short stacking energy: -472.903 Base-Backbone interact. energy: -2.116 local terms energy: -515.284793 where: bonds (distance) C4'-P energy: -97.175 bonds (distance) P-C4' energy: -90.035 flat angles C4'-P-C4' energy: -99.503 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -157.226 Dist. restrs. and SS energy: 36.891 (S_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: 90 Temperature: 0.950000 Total energy: -1548.512386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.739615 (E_RNA) where: Base-Base interactions energy: -1104.121 where: short stacking energy: -452.279 Base-Backbone interact. energy: -0.400 local terms energy: -478.218461 where: bonds (distance) C4'-P energy: -85.716 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -150.939 Dist. restrs. and SS energy: 34.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1517.326753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.326753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.486394 (E_RNA) where: Base-Base interactions energy: -1046.454 where: short stacking energy: -429.887 Base-Backbone interact. energy: -0.588 local terms energy: -504.443747 where: bonds (distance) C4'-P energy: -92.732 bonds (distance) P-C4' energy: -92.529 flat angles C4'-P-C4' energy: -103.809 flat angles P-C4'-P energy: -71.339 tors. eta vs tors. theta energy: -144.034 Dist. restrs. and SS energy: 34.160 (S_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: 90 Temperature: 1.050000 Total energy: -1455.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.572485 (E_RNA) where: Base-Base interactions energy: -1024.978 where: short stacking energy: -439.029 Base-Backbone interact. energy: -0.879 local terms energy: -467.715065 where: bonds (distance) C4'-P energy: -81.793 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -99.927 flat angles P-C4'-P energy: -70.247 tors. eta vs tors. theta energy: -138.094 Dist. restrs. and SS energy: 37.648 (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: 90 Temperature: 1.100000 Total energy: -1421.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.496887 (E_RNA) where: Base-Base interactions energy: -1003.507 where: short stacking energy: -427.750 Base-Backbone interact. energy: 2.905 local terms energy: -454.895270 where: bonds (distance) C4'-P energy: -83.672 bonds (distance) P-C4' energy: -78.540 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -140.489 Dist. restrs. and SS energy: 33.844 (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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1366.815974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.815974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.285069 (E_RNA) where: Base-Base interactions energy: -961.378 where: short stacking energy: -400.568 Base-Backbone interact. energy: -0.820 local terms energy: -437.086456 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -92.965 flat angles C4'-P-C4' energy: -86.718 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -136.962 Dist. restrs. and SS energy: 32.469 (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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1319.868445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.310958 (E_RNA) where: Base-Base interactions energy: -942.476 where: short stacking energy: -403.727 Base-Backbone interact. energy: -0.213 local terms energy: -416.621343 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -134.153 Dist. restrs. and SS energy: 39.443 (S_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: -1234.087713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.087713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.224655 (E_RNA) where: Base-Base interactions energy: -885.118 where: short stacking energy: -364.896 Base-Backbone interact. energy: 1.772 local terms energy: -391.878826 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -67.304 flat angles C4'-P-C4' energy: -87.172 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -123.516 Dist. restrs. and SS energy: 41.137 (S_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: 90 Temperature: 1.300000 Total energy: -1119.723589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.723589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.360340 (E_RNA) where: Base-Base interactions energy: -810.456 where: short stacking energy: -345.910 Base-Backbone interact. energy: 0.374 local terms energy: -349.277861 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -70.391 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -93.389 Dist. restrs. and SS energy: 39.637 (S_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: 90 Temperature: 1.350000 Total energy: -1029.661468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.661468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.767460 (E_RNA) where: Base-Base interactions energy: -728.100 where: short stacking energy: -291.124 Base-Backbone interact. energy: -2.079 local terms energy: -362.588619 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -74.178 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -95.636 Dist. restrs. and SS energy: 63.106 (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: 91 Temperature: 0.900000 Total energy: -1631.032082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.032082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.014005 (E_RNA) where: Base-Base interactions energy: -1144.507 where: short stacking energy: -495.040 Base-Backbone interact. energy: -0.703 local terms energy: -525.804264 where: bonds (distance) C4'-P energy: -91.469 bonds (distance) P-C4' energy: -92.321 flat angles C4'-P-C4' energy: -106.402 flat angles P-C4'-P energy: -67.996 tors. eta vs tors. theta energy: -167.616 Dist. restrs. and SS energy: 39.982 (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: 91 Temperature: 0.950000 Total energy: -1564.846058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.171134 (E_RNA) where: Base-Base interactions energy: -1092.133 where: short stacking energy: -442.693 Base-Backbone interact. energy: -0.996 local terms energy: -505.041872 where: bonds (distance) C4'-P energy: -88.049 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -111.168 flat angles P-C4'-P energy: -65.587 tors. eta vs tors. theta energy: -148.598 Dist. restrs. and SS energy: 33.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1536.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.506081 (E_RNA) where: Base-Base interactions energy: -1074.002 where: short stacking energy: -442.593 Base-Backbone interact. energy: 5.863 local terms energy: -506.366863 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -89.409 flat angles C4'-P-C4' energy: -110.265 flat angles P-C4'-P energy: -78.674 tors. eta vs tors. theta energy: -149.510 Dist. restrs. and SS energy: 38.135 (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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1466.062096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.062096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.298405 (E_RNA) where: Base-Base interactions energy: -1041.809 where: short stacking energy: -445.824 Base-Backbone interact. energy: 5.681 local terms energy: -468.169743 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -77.873 flat angles C4'-P-C4' energy: -107.142 flat angles P-C4'-P energy: -61.820 tors. eta vs tors. theta energy: -146.748 Dist. restrs. and SS energy: 38.236 (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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1426.587133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.587133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.507024 (E_RNA) where: Base-Base interactions energy: -1004.234 where: short stacking energy: -418.053 Base-Backbone interact. energy: 0.740 local terms energy: -455.012339 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -103.447 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -142.007 Dist. restrs. and SS energy: 31.920 (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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1331.426843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.426843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.970974 (E_RNA) where: Base-Base interactions energy: -956.197 where: short stacking energy: -384.413 Base-Backbone interact. energy: 2.092 local terms energy: -415.865903 where: bonds (distance) C4'-P energy: -75.788 bonds (distance) P-C4' energy: -68.154 flat angles C4'-P-C4' energy: -95.133 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -124.926 Dist. restrs. and SS energy: 38.544 (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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1315.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.248152 (E_RNA) where: Base-Base interactions energy: -940.355 where: short stacking energy: -370.119 Base-Backbone interact. energy: -2.140 local terms energy: -411.753944 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -92.981 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -125.877 Dist. restrs. and SS energy: 39.006 (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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1244.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.010498 (E_RNA) where: Base-Base interactions energy: -884.568 where: short stacking energy: -372.083 Base-Backbone interact. energy: -1.088 local terms energy: -399.354215 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 40.121 (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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1074.420473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.420473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.517750 (E_RNA) where: Base-Base interactions energy: -771.642 where: short stacking energy: -297.250 Base-Backbone interact. energy: 1.340 local terms energy: -346.215919 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -98.895 Dist. restrs. and SS energy: 42.097 (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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1005.726783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.726783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.874054 (E_RNA) where: Base-Base interactions energy: -716.530 where: short stacking energy: -277.474 Base-Backbone interact. energy: 0.110 local terms energy: -335.454076 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: 46.147 (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: 92 Temperature: 0.900000 Total energy: -1590.181479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.181479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.239248 (E_RNA) where: Base-Base interactions energy: -1118.175 where: short stacking energy: -470.564 Base-Backbone interact. energy: -2.208 local terms energy: -505.856709 where: bonds (distance) C4'-P energy: -82.484 bonds (distance) P-C4' energy: -89.545 flat angles C4'-P-C4' energy: -102.482 flat angles P-C4'-P energy: -73.204 tors. eta vs tors. theta energy: -158.142 Dist. restrs. and SS energy: 36.058 (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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1539.121536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.121536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.475471 (E_RNA) where: Base-Base interactions energy: -1096.596 where: short stacking energy: -459.570 Base-Backbone interact. energy: 0.898 local terms energy: -480.777860 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -88.962 flat angles C4'-P-C4' energy: -100.929 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: -144.600 Dist. restrs. and SS energy: 37.354 (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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1542.882330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.882330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.169340 (E_RNA) where: Base-Base interactions energy: -1093.449 where: short stacking energy: -471.480 Base-Backbone interact. energy: -1.084 local terms energy: -478.636010 where: bonds (distance) C4'-P energy: -88.360 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -101.168 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -152.151 Dist. restrs. and SS energy: 30.287 (S_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: 92 Temperature: 1.050000 Total energy: -1460.544455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.544455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.665780 (E_RNA) where: Base-Base interactions energy: -1024.023 where: short stacking energy: -445.638 Base-Backbone interact. energy: 5.798 local terms energy: -481.440266 where: bonds (distance) C4'-P energy: -84.926 bonds (distance) P-C4' energy: -86.981 flat angles C4'-P-C4' energy: -100.372 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -145.100 Dist. restrs. and SS energy: 39.121 (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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1409.537355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.537355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.139229 (E_RNA) where: Base-Base interactions energy: -992.513 where: short stacking energy: -415.476 Base-Backbone interact. energy: -2.137 local terms energy: -445.489231 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -102.129 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -137.978 Dist. restrs. and SS energy: 30.602 (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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1341.451484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.451484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.709242 (E_RNA) where: Base-Base interactions energy: -975.571 where: short stacking energy: -395.001 Base-Backbone interact. energy: -1.405 local terms energy: -406.733056 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -89.561 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -133.573 Dist. restrs. and SS energy: 42.258 (S_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: -1295.504934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.504934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.896743 (E_RNA) where: Base-Base interactions energy: -927.109 where: short stacking energy: -390.021 Base-Backbone interact. energy: -1.873 local terms energy: -398.914783 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -90.210 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -123.736 Dist. restrs. and SS energy: 32.392 (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: 92 Temperature: 1.250000 Total energy: -1261.061821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.061821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.989213 (E_RNA) where: Base-Base interactions energy: -875.643 where: short stacking energy: -358.541 Base-Backbone interact. energy: 1.161 local terms energy: -425.506440 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -89.404 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -126.987 Dist. restrs. and SS energy: 38.927 (S_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: 92 Temperature: 1.300000 Total energy: -1115.985644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.985644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.211523 (E_RNA) where: Base-Base interactions energy: -802.265 where: short stacking energy: -328.214 Base-Backbone interact. energy: -0.758 local terms energy: -354.188425 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -110.785 Dist. restrs. and SS energy: 41.226 (S_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: 92 Temperature: 1.350000 Total energy: -1001.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.189055 (E_RNA) where: Base-Base interactions energy: -699.711 where: short stacking energy: -296.789 Base-Backbone interact. energy: 1.432 local terms energy: -363.909699 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: 60.288 (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: 93 Temperature: 0.900000 Total energy: -1580.885115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.885115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.073007 (E_RNA) where: Base-Base interactions energy: -1101.686 where: short stacking energy: -459.126 Base-Backbone interact. energy: -2.771 local terms energy: -514.616516 where: bonds (distance) C4'-P energy: -90.866 bonds (distance) P-C4' energy: -90.357 flat angles C4'-P-C4' energy: -106.827 flat angles P-C4'-P energy: -71.476 tors. eta vs tors. theta energy: -155.091 Dist. restrs. and SS energy: 38.188 (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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1544.812615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.812615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.572912 (E_RNA) where: Base-Base interactions energy: -1088.291 where: short stacking energy: -432.642 Base-Backbone interact. energy: -0.507 local terms energy: -489.774747 where: bonds (distance) C4'-P energy: -89.667 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -69.661 tors. eta vs tors. theta energy: -144.705 Dist. restrs. and SS energy: 33.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1545.176332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.176332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.717509 (E_RNA) where: Base-Base interactions energy: -1084.348 where: short stacking energy: -451.488 Base-Backbone interact. energy: -1.195 local terms energy: -492.174563 where: bonds (distance) C4'-P energy: -86.964 bonds (distance) P-C4' energy: -82.823 flat angles C4'-P-C4' energy: -108.370 flat angles P-C4'-P energy: -65.360 tors. eta vs tors. theta energy: -148.657 Dist. restrs. and SS energy: 32.541 (S_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: 93 Temperature: 1.050000 Total energy: -1463.425403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.425403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.849522 (E_RNA) where: Base-Base interactions energy: -1049.918 where: short stacking energy: -440.379 Base-Backbone interact. energy: -1.056 local terms energy: -452.875328 where: bonds (distance) C4'-P energy: -76.838 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -93.308 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -146.474 Dist. restrs. and SS energy: 40.424 (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: 93 Temperature: 1.100000 Total energy: -1424.147125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.147125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.440950 (E_RNA) where: Base-Base interactions energy: -995.210 where: short stacking energy: -425.164 Base-Backbone interact. energy: 0.627 local terms energy: -461.857801 where: bonds (distance) C4'-P energy: -82.730 bonds (distance) P-C4' energy: -83.861 flat angles C4'-P-C4' energy: -91.338 flat angles P-C4'-P energy: -63.520 tors. eta vs tors. theta energy: -140.410 Dist. restrs. and SS energy: 32.294 (S_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: 93 Temperature: 1.150000 Total energy: -1353.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.958139 (E_RNA) where: Base-Base interactions energy: -953.389 where: short stacking energy: -379.934 Base-Backbone interact. energy: 0.820 local terms energy: -437.388718 where: bonds (distance) C4'-P energy: -81.569 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -93.330 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -129.959 Dist. restrs. and SS energy: 36.355 (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: 93 Temperature: 1.200000 Total energy: -1310.978771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.978771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.450920 (E_RNA) where: Base-Base interactions energy: -901.804 where: short stacking energy: -385.896 Base-Backbone interact. energy: -3.606 local terms energy: -446.040891 where: bonds (distance) C4'-P energy: -70.980 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -100.053 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -136.385 Dist. restrs. and SS energy: 40.472 (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: 93 Temperature: 1.250000 Total energy: -1272.578415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.578415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.033051 (E_RNA) where: Base-Base interactions energy: -896.616 where: short stacking energy: -373.256 Base-Backbone interact. energy: -0.543 local terms energy: -413.873864 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -131.081 Dist. restrs. and SS energy: 38.455 (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: 93 Temperature: 1.300000 Total energy: -1110.912909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.912909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.893383 (E_RNA) where: Base-Base interactions energy: -793.570 where: short stacking energy: -338.512 Base-Backbone interact. energy: -2.643 local terms energy: -363.679704 where: bonds (distance) C4'-P energy: -79.343 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -107.337 Dist. restrs. and SS energy: 48.980 (S_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: 93 Temperature: 1.350000 Total energy: -1015.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.992971 (E_RNA) where: Base-Base interactions energy: -741.784 where: short stacking energy: -292.898 Base-Backbone interact. energy: -1.169 local terms energy: -328.040223 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: 55.912 (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: 94 Temperature: 0.900000 Total energy: -1576.140447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.190495 (E_RNA) where: Base-Base interactions energy: -1120.682 where: short stacking energy: -475.374 Base-Backbone interact. energy: -2.224 local terms energy: -491.283973 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -82.435 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -71.143 tors. eta vs tors. theta energy: -153.212 Dist. restrs. and SS energy: 38.050 (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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1571.895714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.895714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.090465 (E_RNA) where: Base-Base interactions energy: -1099.737 where: short stacking energy: -431.392 Base-Backbone interact. energy: -0.375 local terms energy: -505.979265 where: bonds (distance) C4'-P energy: -92.051 bonds (distance) P-C4' energy: -96.281 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -66.114 tors. eta vs tors. theta energy: -149.350 Dist. restrs. and SS energy: 34.195 (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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1550.467059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.467059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.872041 (E_RNA) where: Base-Base interactions energy: -1100.024 where: short stacking energy: -468.437 Base-Backbone interact. energy: 1.547 local terms energy: -484.394454 where: bonds (distance) C4'-P energy: -80.253 bonds (distance) P-C4' energy: -78.050 flat angles C4'-P-C4' energy: -101.058 flat angles P-C4'-P energy: -77.198 tors. eta vs tors. theta energy: -147.836 Dist. restrs. and SS energy: 32.405 (S_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: 94 Temperature: 1.050000 Total energy: -1491.155225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.155225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.081710 (E_RNA) where: Base-Base interactions energy: -1064.298 where: short stacking energy: -448.210 Base-Backbone interact. energy: 0.819 local terms energy: -465.602793 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -84.112 flat angles C4'-P-C4' energy: -95.092 flat angles P-C4'-P energy: -66.521 tors. eta vs tors. theta energy: -141.875 Dist. restrs. and SS energy: 37.926 (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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1411.742271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.742271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.971542 (E_RNA) where: Base-Base interactions energy: -969.350 where: short stacking energy: -405.656 Base-Backbone interact. energy: -2.599 local terms energy: -473.021799 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -95.115 flat angles C4'-P-C4' energy: -98.695 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -132.978 Dist. restrs. and SS energy: 33.229 (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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1352.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.706794 (E_RNA) where: Base-Base interactions energy: -960.117 where: short stacking energy: -408.284 Base-Backbone interact. energy: -2.675 local terms energy: -423.914488 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -99.397 flat angles P-C4'-P energy: -61.053 tors. eta vs tors. theta energy: -139.613 Dist. restrs. and SS energy: 33.750 (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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1346.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.415629 (E_RNA) where: Base-Base interactions energy: -950.197 where: short stacking energy: -409.894 Base-Backbone interact. energy: -2.046 local terms energy: -433.172841 where: bonds (distance) C4'-P energy: -81.954 bonds (distance) P-C4' energy: -77.572 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -136.422 Dist. restrs. and SS energy: 38.656 (S_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: 94 Temperature: 1.250000 Total energy: -1242.375396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.375396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.441791 (E_RNA) where: Base-Base interactions energy: -876.730 where: short stacking energy: -358.649 Base-Backbone interact. energy: -0.952 local terms energy: -407.759917 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -94.624 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -61.327 tors. eta vs tors. theta energy: -114.218 Dist. restrs. and SS energy: 43.066 (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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1084.511737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.511737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.873823 (E_RNA) where: Base-Base interactions energy: -760.224 where: short stacking energy: -313.890 Base-Backbone interact. energy: -0.961 local terms energy: -361.688483 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -89.902 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: 38.362 (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: 94 Temperature: 1.350000 Total energy: -945.590038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.590038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.278575 (E_RNA) where: Base-Base interactions energy: -659.597 where: short stacking energy: -286.166 Base-Backbone interact. energy: -1.026 local terms energy: -336.655573 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -83.426 Dist. restrs. and SS energy: 51.689 (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: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1609.211945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.211945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.613357 (E_RNA) where: Base-Base interactions energy: -1135.637 where: short stacking energy: -474.205 Base-Backbone interact. energy: -2.550 local terms energy: -511.426442 where: bonds (distance) C4'-P energy: -95.820 bonds (distance) P-C4' energy: -88.885 flat angles C4'-P-C4' energy: -104.759 flat angles P-C4'-P energy: -72.638 tors. eta vs tors. theta energy: -149.325 Dist. restrs. and SS energy: 40.401 (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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1564.964637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.964637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.731581 (E_RNA) where: Base-Base interactions energy: -1087.126 where: short stacking energy: -480.704 Base-Backbone interact. energy: -3.353 local terms energy: -506.252215 where: bonds (distance) C4'-P energy: -90.580 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -78.973 tors. eta vs tors. theta energy: -153.603 Dist. restrs. and SS energy: 31.767 (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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1527.254842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.254842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.762481 (E_RNA) where: Base-Base interactions energy: -1088.001 where: short stacking energy: -443.023 Base-Backbone interact. energy: 0.436 local terms energy: -477.197835 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -80.589 flat angles C4'-P-C4' energy: -98.887 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -144.509 Dist. restrs. and SS energy: 37.508 (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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1445.706324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.706324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.988589 (E_RNA) where: Base-Base interactions energy: -1022.486 where: short stacking energy: -420.158 Base-Backbone interact. energy: -0.482 local terms energy: -459.020603 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -105.852 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -144.994 Dist. restrs. and SS energy: 36.282 (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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1422.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.366092 (E_RNA) where: Base-Base interactions energy: -1015.709 where: short stacking energy: -409.659 Base-Backbone interact. energy: -1.609 local terms energy: -437.047809 where: bonds (distance) C4'-P energy: -72.006 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -145.016 Dist. restrs. and SS energy: 31.848 (S_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: 95 Temperature: 1.150000 Total energy: -1352.914361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.914361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.962990 (E_RNA) where: Base-Base interactions energy: -964.734 where: short stacking energy: -394.987 Base-Backbone interact. energy: -1.067 local terms energy: -429.161427 where: bonds (distance) C4'-P energy: -73.862 bonds (distance) P-C4' energy: -80.694 flat angles C4'-P-C4' energy: -88.745 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -130.162 Dist. restrs. and SS energy: 42.049 (S_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: 95 Temperature: 1.200000 Total energy: -1315.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.639898 (E_RNA) where: Base-Base interactions energy: -922.247 where: short stacking energy: -385.288 Base-Backbone interact. energy: 0.039 local terms energy: -428.431749 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -89.070 flat angles C4'-P-C4' energy: -85.716 flat angles P-C4'-P energy: -57.405 tors. eta vs tors. theta energy: -129.689 Dist. restrs. and SS energy: 34.838 (S_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: 95 Temperature: 1.250000 Total energy: -1259.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.882059 (E_RNA) where: Base-Base interactions energy: -913.554 where: short stacking energy: -399.092 Base-Backbone interact. energy: -0.048 local terms energy: -381.280053 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -94.571 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -126.393 Dist. restrs. and SS energy: 35.400 (S_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: 95 Temperature: 1.300000 Total energy: -1088.920920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.920920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.977102 (E_RNA) where: Base-Base interactions energy: -764.165 where: short stacking energy: -311.225 Base-Backbone interact. energy: 0.073 local terms energy: -361.884816 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -86.505 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -104.839 Dist. restrs. and SS energy: 37.056 (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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -919.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.093567 (E_RNA) where: Base-Base interactions energy: -643.823 where: short stacking energy: -246.473 Base-Backbone interact. energy: 0.470 local terms energy: -328.740395 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -72.783 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 52.907 (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: 96 Temperature: 0.900000 Total energy: -1604.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.063977 (E_RNA) where: Base-Base interactions energy: -1134.156 where: short stacking energy: -481.261 Base-Backbone interact. energy: -1.294 local terms energy: -507.613946 where: bonds (distance) C4'-P energy: -88.524 bonds (distance) P-C4' energy: -97.528 flat angles C4'-P-C4' energy: -101.455 flat angles P-C4'-P energy: -66.399 tors. eta vs tors. theta energy: -153.708 Dist. restrs. and SS energy: 38.551 (S_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: 96 Temperature: 0.950000 Total energy: -1593.307102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.307102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.434519 (E_RNA) where: Base-Base interactions energy: -1134.010 where: short stacking energy: -482.356 Base-Backbone interact. energy: 1.066 local terms energy: -496.491151 where: bonds (distance) C4'-P energy: -79.536 bonds (distance) P-C4' energy: -88.643 flat angles C4'-P-C4' energy: -102.082 flat angles P-C4'-P energy: -72.417 tors. eta vs tors. theta energy: -153.812 Dist. restrs. and SS energy: 36.127 (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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1516.160565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.160565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.663549 (E_RNA) where: Base-Base interactions energy: -1077.382 where: short stacking energy: -438.623 Base-Backbone interact. energy: 0.544 local terms energy: -473.825445 where: bonds (distance) C4'-P energy: -84.102 bonds (distance) P-C4' energy: -84.828 flat angles C4'-P-C4' energy: -102.715 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -137.589 Dist. restrs. and SS energy: 34.503 (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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1446.994963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.994963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.030503 (E_RNA) where: Base-Base interactions energy: -1012.756 where: short stacking energy: -423.832 Base-Backbone interact. energy: -0.542 local terms energy: -465.732420 where: bonds (distance) C4'-P energy: -77.252 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -101.737 flat angles P-C4'-P energy: -69.822 tors. eta vs tors. theta energy: -139.939 Dist. restrs. and SS energy: 32.036 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1433.030607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.030607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.734826 (E_RNA) where: Base-Base interactions energy: -1017.329 where: short stacking energy: -431.933 Base-Backbone interact. energy: 0.015 local terms energy: -449.421692 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -100.003 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -146.124 Dist. restrs. and SS energy: 33.704 (S_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: 96 Temperature: 1.150000 Total energy: -1317.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.062856 (E_RNA) where: Base-Base interactions energy: -931.898 where: short stacking energy: -405.796 Base-Backbone interact. energy: 0.132 local terms energy: -425.296033 where: bonds (distance) C4'-P energy: -74.963 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -138.106 Dist. restrs. and SS energy: 39.210 (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: 96 Temperature: 1.200000 Total energy: -1302.010155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.010155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.976729 (E_RNA) where: Base-Base interactions energy: -893.083 where: short stacking energy: -362.213 Base-Backbone interact. energy: -0.335 local terms energy: -440.558594 where: bonds (distance) C4'-P energy: -88.886 bonds (distance) P-C4' energy: -77.912 flat angles C4'-P-C4' energy: -95.961 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -133.346 Dist. restrs. and SS energy: 31.967 (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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1223.058499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.058499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.707597 (E_RNA) where: Base-Base interactions energy: -871.741 where: short stacking energy: -367.134 Base-Backbone interact. energy: -0.066 local terms energy: -388.900897 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -80.993 flat angles C4'-P-C4' energy: -85.772 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -112.123 Dist. restrs. and SS energy: 37.649 (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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1087.221084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.221084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.662812 (E_RNA) where: Base-Base interactions energy: -738.296 where: short stacking energy: -316.850 Base-Backbone interact. energy: 1.081 local terms energy: -394.448409 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -82.120 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -106.323 Dist. restrs. and SS energy: 44.442 (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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -964.476307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.476307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.539281 (E_RNA) where: Base-Base interactions energy: -690.317 where: short stacking energy: -268.737 Base-Backbone interact. energy: 0.051 local terms energy: -343.272943 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -66.382 flat angles C4'-P-C4' energy: -84.367 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: 69.063 (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: 97 Temperature: 0.900000 Total energy: -1614.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.259926 (E_RNA) where: Base-Base interactions energy: -1135.425 where: short stacking energy: -472.858 Base-Backbone interact. energy: -1.610 local terms energy: -516.224923 where: bonds (distance) C4'-P energy: -90.571 bonds (distance) P-C4' energy: -99.262 flat angles C4'-P-C4' energy: -106.536 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -159.175 Dist. restrs. and SS energy: 38.868 (S_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: 97 Temperature: 0.950000 Total energy: -1532.284643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.284643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.421208 (E_RNA) where: Base-Base interactions energy: -1077.880 where: short stacking energy: -450.522 Base-Backbone interact. energy: 0.034 local terms energy: -487.575326 where: bonds (distance) C4'-P energy: -86.028 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -103.795 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -142.530 Dist. restrs. and SS energy: 33.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1551.499851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.499851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.567295 (E_RNA) where: Base-Base interactions energy: -1100.481 where: short stacking energy: -454.101 Base-Backbone interact. energy: -0.267 local terms energy: -485.818580 where: bonds (distance) C4'-P energy: -86.594 bonds (distance) P-C4' energy: -86.846 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -150.364 Dist. restrs. and SS energy: 35.067 (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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1455.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.748965 (E_RNA) where: Base-Base interactions energy: -1029.339 where: short stacking energy: -410.878 Base-Backbone interact. energy: 2.362 local terms energy: -456.771170 where: bonds (distance) C4'-P energy: -85.856 bonds (distance) P-C4' energy: -85.061 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -137.394 Dist. restrs. and SS energy: 28.665 (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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1408.776403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.776403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.426868 (E_RNA) where: Base-Base interactions energy: -997.236 where: short stacking energy: -413.098 Base-Backbone interact. energy: 0.950 local terms energy: -449.140929 where: bonds (distance) C4'-P energy: -91.817 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -87.809 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -130.961 Dist. restrs. and SS energy: 36.650 (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: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1372.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.648973 (E_RNA) where: Base-Base interactions energy: -954.355 where: short stacking energy: -406.129 Base-Backbone interact. energy: -1.124 local terms energy: -457.169684 where: bonds (distance) C4'-P energy: -78.957 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -77.185 tors. eta vs tors. theta energy: -137.865 Dist. restrs. and SS energy: 40.443 (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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1303.436186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.436186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.604495 (E_RNA) where: Base-Base interactions energy: -929.203 where: short stacking energy: -376.272 Base-Backbone interact. energy: -1.166 local terms energy: -407.234955 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -97.565 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -122.185 Dist. restrs. and SS energy: 34.168 (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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1252.736503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.736503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.893820 (E_RNA) where: Base-Base interactions energy: -876.203 where: short stacking energy: -373.046 Base-Backbone interact. energy: 2.069 local terms energy: -424.759595 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -85.189 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -120.021 Dist. restrs. and SS energy: 46.157 (S_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: 97 Temperature: 1.300000 Total energy: -1071.327006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.327006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.975599 (E_RNA) where: Base-Base interactions energy: -745.131 where: short stacking energy: -284.136 Base-Backbone interact. energy: 3.714 local terms energy: -369.558528 where: bonds (distance) C4'-P energy: -74.158 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -77.989 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -104.095 Dist. restrs. and SS energy: 39.649 (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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1004.737185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.737185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.283575 (E_RNA) where: Base-Base interactions energy: -720.252 where: short stacking energy: -298.183 Base-Backbone interact. energy: 2.075 local terms energy: -340.107164 where: bonds (distance) C4'-P energy: -76.052 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -84.094 Dist. restrs. and SS energy: 53.546 (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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1621.676062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.676062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.459793 (E_RNA) where: Base-Base interactions energy: -1150.362 where: short stacking energy: -488.932 Base-Backbone interact. energy: -1.173 local terms energy: -513.924626 where: bonds (distance) C4'-P energy: -88.514 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -100.903 flat angles P-C4'-P energy: -76.618 tors. eta vs tors. theta energy: -159.977 Dist. restrs. and SS energy: 43.784 (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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1548.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.156653 (E_RNA) where: Base-Base interactions energy: -1092.652 where: short stacking energy: -440.089 Base-Backbone interact. energy: -0.881 local terms energy: -485.623533 where: bonds (distance) C4'-P energy: -86.691 bonds (distance) P-C4' energy: -87.322 flat angles C4'-P-C4' energy: -102.143 flat angles P-C4'-P energy: -65.502 tors. eta vs tors. theta energy: -143.966 Dist. restrs. and SS energy: 31.016 (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: 98 Temperature: 1.000000 Total energy: -1539.118243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.118243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.491925 (E_RNA) where: Base-Base interactions energy: -1081.520 where: short stacking energy: -444.552 Base-Backbone interact. energy: 4.602 local terms energy: -495.573209 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -109.303 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -152.843 Dist. restrs. and SS energy: 33.374 (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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1488.430100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.430100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.967448 (E_RNA) where: Base-Base interactions energy: -1066.054 where: short stacking energy: -442.221 Base-Backbone interact. energy: 2.512 local terms energy: -465.425549 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -80.635 flat angles C4'-P-C4' energy: -90.679 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: -145.316 Dist. restrs. and SS energy: 40.537 (S_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: 98 Temperature: 1.100000 Total energy: -1421.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.391057 (E_RNA) where: Base-Base interactions energy: -1008.379 where: short stacking energy: -420.014 Base-Backbone interact. energy: 7.383 local terms energy: -454.394250 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -94.327 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -136.657 Dist. restrs. and SS energy: 33.573 (S_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: 98 Temperature: 1.150000 Total energy: -1397.429823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.429823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.408781 (E_RNA) where: Base-Base interactions energy: -981.684 where: short stacking energy: -409.090 Base-Backbone interact. energy: 0.462 local terms energy: -451.186446 where: bonds (distance) C4'-P energy: -80.076 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -99.933 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -134.014 Dist. restrs. and SS energy: 34.979 (S_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: 98 Temperature: 1.200000 Total energy: -1343.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.275587 (E_RNA) where: Base-Base interactions energy: -947.999 where: short stacking energy: -387.216 Base-Backbone interact. energy: -0.799 local terms energy: -437.477049 where: bonds (distance) C4'-P energy: -84.428 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -96.637 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -132.608 Dist. restrs. and SS energy: 43.267 (S_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: 98 Temperature: 1.250000 Total energy: -1286.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.171825 (E_RNA) where: Base-Base interactions energy: -900.773 where: short stacking energy: -376.111 Base-Backbone interact. energy: -0.732 local terms energy: -427.666229 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -129.366 Dist. restrs. and SS energy: 42.900 (S_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: -1086.469981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.469981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.360296 (E_RNA) where: Base-Base interactions energy: -772.147 where: short stacking energy: -324.723 Base-Backbone interact. energy: 0.914 local terms energy: -357.126979 where: bonds (distance) C4'-P energy: -66.791 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -81.283 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -107.279 Dist. restrs. and SS energy: 41.890 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1017.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.180713 (E_RNA) where: Base-Base interactions energy: -693.800 where: short stacking energy: -307.043 Base-Backbone interact. energy: -2.572 local terms energy: -381.808647 where: bonds (distance) C4'-P energy: -74.193 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -93.241 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 60.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1640.964729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.964729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.053456 (E_RNA) where: Base-Base interactions energy: -1151.952 where: short stacking energy: -492.657 Base-Backbone interact. energy: 0.203 local terms energy: -531.304174 where: bonds (distance) C4'-P energy: -91.742 bonds (distance) P-C4' energy: -93.624 flat angles C4'-P-C4' energy: -106.557 flat angles P-C4'-P energy: -80.689 tors. eta vs tors. theta energy: -158.693 Dist. restrs. and SS energy: 42.089 (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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1569.589646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.589646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.088540 (E_RNA) where: Base-Base interactions energy: -1097.341 where: short stacking energy: -464.561 Base-Backbone interact. energy: -2.004 local terms energy: -500.742805 where: bonds (distance) C4'-P energy: -93.993 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -78.770 tors. eta vs tors. theta energy: -148.139 Dist. restrs. and SS energy: 30.499 (S_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: 99 Temperature: 1.000000 Total energy: -1532.828212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.828212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.179214 (E_RNA) where: Base-Base interactions energy: -1080.276 where: short stacking energy: -447.268 Base-Backbone interact. energy: 0.294 local terms energy: -486.197053 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -87.651 flat angles C4'-P-C4' energy: -98.651 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -141.121 Dist. restrs. and SS energy: 33.351 (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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1476.657119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.657119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.953090 (E_RNA) where: Base-Base interactions energy: -1061.589 where: short stacking energy: -429.365 Base-Backbone interact. energy: -0.971 local terms energy: -452.393568 where: bonds (distance) C4'-P energy: -75.156 bonds (distance) P-C4' energy: -79.981 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -67.458 tors. eta vs tors. theta energy: -138.711 Dist. restrs. and SS energy: 38.296 (S_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: 99 Temperature: 1.100000 Total energy: -1410.503544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.503544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.255396 (E_RNA) where: Base-Base interactions energy: -986.435 where: short stacking energy: -399.556 Base-Backbone interact. energy: -0.115 local terms energy: -458.705099 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -88.375 flat angles C4'-P-C4' energy: -91.579 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -141.892 Dist. restrs. and SS energy: 34.752 (S_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: 99 Temperature: 1.150000 Total energy: -1385.955642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.955642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.828668 (E_RNA) where: Base-Base interactions energy: -980.453 where: short stacking energy: -423.527 Base-Backbone interact. energy: -0.214 local terms energy: -441.161812 where: bonds (distance) C4'-P energy: -77.383 bonds (distance) P-C4' energy: -68.943 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -138.895 Dist. restrs. and SS energy: 35.873 (S_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: -1286.303381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.303381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.308265 (E_RNA) where: Base-Base interactions energy: -934.132 where: short stacking energy: -369.566 Base-Backbone interact. energy: -1.255 local terms energy: -394.921507 where: bonds (distance) C4'-P energy: -69.589 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -89.892 flat angles P-C4'-P energy: -60.994 tors. eta vs tors. theta energy: -119.991 Dist. restrs. and SS energy: 44.005 (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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1252.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.617268 (E_RNA) where: Base-Base interactions energy: -864.376 where: short stacking energy: -376.191 Base-Backbone interact. energy: -0.019 local terms energy: -440.221804 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -65.216 tors. eta vs tors. theta energy: -140.225 Dist. restrs. and SS energy: 52.193 (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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1125.446960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.446960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.027517 (E_RNA) where: Base-Base interactions energy: -788.533 where: short stacking energy: -329.981 Base-Backbone interact. energy: 4.689 local terms energy: -385.183249 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -79.921 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -105.687 Dist. restrs. and SS energy: 43.581 (S_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: -972.117847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.117847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.983159 (E_RNA) where: Base-Base interactions energy: -688.452 where: short stacking energy: -249.552 Base-Backbone interact. energy: -2.001 local terms energy: -350.529759 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -85.431 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: 68.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1628.211000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.211000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.611489 (E_RNA) where: Base-Base interactions energy: -1151.625 where: short stacking energy: -475.036 Base-Backbone interact. energy: -2.406 local terms energy: -512.580881 where: bonds (distance) C4'-P energy: -86.121 bonds (distance) P-C4' energy: -87.891 flat angles C4'-P-C4' energy: -104.930 flat angles P-C4'-P energy: -76.580 tors. eta vs tors. theta energy: -157.059 Dist. restrs. and SS energy: 38.400 (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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1561.572638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.572638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.980055 (E_RNA) where: Base-Base interactions energy: -1097.716 where: short stacking energy: -458.944 Base-Backbone interact. energy: -1.600 local terms energy: -495.664285 where: bonds (distance) C4'-P energy: -76.802 bonds (distance) P-C4' energy: -94.372 flat angles C4'-P-C4' energy: -99.864 flat angles P-C4'-P energy: -73.577 tors. eta vs tors. theta energy: -151.049 Dist. restrs. and SS energy: 33.407 (S_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: 100 Temperature: 1.000000 Total energy: -1497.386350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.386350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.357220 (E_RNA) where: Base-Base interactions energy: -1067.783 where: short stacking energy: -445.489 Base-Backbone interact. energy: -1.054 local terms energy: -462.519970 where: bonds (distance) C4'-P energy: -80.055 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -103.534 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -142.621 Dist. restrs. and SS energy: 33.971 (S_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: 100 Temperature: 1.050000 Total energy: -1489.757951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.757951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.209466 (E_RNA) where: Base-Base interactions energy: -1048.875 where: short stacking energy: -447.891 Base-Backbone interact. energy: -0.775 local terms energy: -473.559477 where: bonds (distance) C4'-P energy: -83.310 bonds (distance) P-C4' energy: -77.997 flat angles C4'-P-C4' energy: -99.295 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -149.360 Dist. restrs. and SS energy: 33.452 (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: 100 Temperature: 1.100000 Total energy: -1416.508955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.508955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.661212 (E_RNA) where: Base-Base interactions energy: -991.972 where: short stacking energy: -422.049 Base-Backbone interact. energy: -0.682 local terms energy: -461.006960 where: bonds (distance) C4'-P energy: -88.664 bonds (distance) P-C4' energy: -83.952 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -68.181 tors. eta vs tors. theta energy: -131.984 Dist. restrs. and SS energy: 37.152 (S_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: -1361.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.978224 (E_RNA) where: Base-Base interactions energy: -931.258 where: short stacking energy: -395.498 Base-Backbone interact. energy: 1.598 local terms energy: -470.318198 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -63.384 tors. eta vs tors. theta energy: -130.588 Dist. restrs. and SS energy: 38.153 (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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1289.692288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.692288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.068554 (E_RNA) where: Base-Base interactions energy: -923.657 where: short stacking energy: -390.527 Base-Backbone interact. energy: 2.103 local terms energy: -409.515288 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -84.026 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -129.149 Dist. restrs. and SS energy: 41.376 (S_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: 100 Temperature: 1.250000 Total energy: -1235.966645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.966645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.333251 (E_RNA) where: Base-Base interactions energy: -905.656 where: short stacking energy: -343.499 Base-Backbone interact. energy: -2.944 local terms energy: -372.732771 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -71.175 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -115.576 Dist. restrs. and SS energy: 45.367 (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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1143.837943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.837943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.576848 (E_RNA) where: Base-Base interactions energy: -795.921 where: short stacking energy: -324.436 Base-Backbone interact. energy: -0.612 local terms energy: -394.043614 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -78.790 flat angles C4'-P-C4' energy: -87.903 flat angles P-C4'-P energy: -45.857 tors. eta vs tors. theta energy: -108.682 Dist. restrs. and SS energy: 46.739 (S_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: 100 Temperature: 1.350000 Total energy: -984.196205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.196205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.686205 (E_RNA) where: Base-Base interactions energy: -691.554 where: short stacking energy: -264.194 Base-Backbone interact. energy: 4.220 local terms energy: -359.351664 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -90.440 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -87.756 Dist. restrs. and SS energy: 62.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1636.337679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.337679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.243562 (E_RNA) where: Base-Base interactions energy: -1161.076 where: short stacking energy: -473.499 Base-Backbone interact. energy: 0.229 local terms energy: -514.396772 where: bonds (distance) C4'-P energy: -98.311 bonds (distance) P-C4' energy: -90.990 flat angles C4'-P-C4' energy: -102.371 flat angles P-C4'-P energy: -72.753 tors. eta vs tors. theta energy: -149.972 Dist. restrs. and SS energy: 38.906 (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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1587.276905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.276905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.039861 (E_RNA) where: Base-Base interactions energy: -1114.001 where: short stacking energy: -451.566 Base-Backbone interact. energy: 0.983 local terms energy: -507.022507 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -99.386 flat angles P-C4'-P energy: -72.672 tors. eta vs tors. theta energy: -152.898 Dist. restrs. and SS energy: 32.763 (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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1498.876009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.876009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.404496 (E_RNA) where: Base-Base interactions energy: -1065.170 where: short stacking energy: -450.458 Base-Backbone interact. energy: -1.869 local terms energy: -465.365230 where: bonds (distance) C4'-P energy: -62.658 bonds (distance) P-C4' energy: -82.061 flat angles C4'-P-C4' energy: -104.386 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -149.246 Dist. restrs. and SS energy: 33.528 (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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1508.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.887004 (E_RNA) where: Base-Base interactions energy: -1084.788 where: short stacking energy: -442.244 Base-Backbone interact. energy: -0.443 local terms energy: -459.656018 where: bonds (distance) C4'-P energy: -78.336 bonds (distance) P-C4' energy: -87.477 flat angles C4'-P-C4' energy: -92.786 flat angles P-C4'-P energy: -58.028 tors. eta vs tors. theta energy: -143.030 Dist. restrs. and SS energy: 36.778 (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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1435.407810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.407810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.331443 (E_RNA) where: Base-Base interactions energy: -1005.470 where: short stacking energy: -407.017 Base-Backbone interact. energy: -0.385 local terms energy: -460.476619 where: bonds (distance) C4'-P energy: -78.043 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -101.197 flat angles P-C4'-P energy: -69.740 tors. eta vs tors. theta energy: -135.491 Dist. restrs. and SS energy: 30.924 (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: 101 Temperature: 1.150000 Total energy: -1358.174611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.174611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.331384 (E_RNA) where: Base-Base interactions energy: -963.520 where: short stacking energy: -412.335 Base-Backbone interact. energy: 1.515 local terms energy: -436.326174 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -85.312 flat angles C4'-P-C4' energy: -86.980 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -136.687 Dist. restrs. and SS energy: 40.157 (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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1258.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.156921 (E_RNA) where: Base-Base interactions energy: -872.025 where: short stacking energy: -359.021 Base-Backbone interact. energy: 0.591 local terms energy: -425.722694 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -86.801 flat angles P-C4'-P energy: -61.030 tors. eta vs tors. theta energy: -127.840 Dist. restrs. and SS energy: 38.447 (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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1230.001362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.001362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.736312 (E_RNA) where: Base-Base interactions energy: -872.314 where: short stacking energy: -370.359 Base-Backbone interact. energy: -0.355 local terms energy: -400.066987 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -85.079 flat angles P-C4'-P energy: -62.225 tors. eta vs tors. theta energy: -119.806 Dist. restrs. and SS energy: 42.735 (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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1179.506844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.506844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.628590 (E_RNA) where: Base-Base interactions energy: -824.597 where: short stacking energy: -306.658 Base-Backbone interact. energy: 0.259 local terms energy: -395.290369 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -85.183 flat angles P-C4'-P energy: -63.006 tors. eta vs tors. theta energy: -96.939 Dist. restrs. and SS energy: 40.122 (S_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: 101 Temperature: 1.350000 Total energy: -1068.987715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.987715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.302375 (E_RNA) where: Base-Base interactions energy: -749.271 where: short stacking energy: -302.094 Base-Backbone interact. energy: -2.193 local terms energy: -376.837924 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -72.739 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -104.794 Dist. restrs. and SS energy: 59.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1635.689688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.689688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.207810 (E_RNA) where: Base-Base interactions energy: -1147.732 where: short stacking energy: -472.005 Base-Backbone interact. energy: 0.056 local terms energy: -527.531821 where: bonds (distance) C4'-P energy: -90.517 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -105.305 flat angles P-C4'-P energy: -77.644 tors. eta vs tors. theta energy: -159.377 Dist. restrs. and SS energy: 39.518 (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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1581.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.185886 (E_RNA) where: Base-Base interactions energy: -1086.008 where: short stacking energy: -458.933 Base-Backbone interact. energy: -0.961 local terms energy: -524.216570 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -104.824 flat angles P-C4'-P energy: -77.218 tors. eta vs tors. theta energy: -157.822 Dist. restrs. and SS energy: 29.208 (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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1510.937211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.937211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.570530 (E_RNA) where: Base-Base interactions energy: -1062.123 where: short stacking energy: -440.998 Base-Backbone interact. energy: -2.943 local terms energy: -474.504214 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -80.993 flat angles C4'-P-C4' energy: -93.890 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -147.758 Dist. restrs. and SS energy: 28.633 (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: 102 Temperature: 1.050000 Total energy: -1489.447667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.447667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.029050 (E_RNA) where: Base-Base interactions energy: -1073.210 where: short stacking energy: -436.956 Base-Backbone interact. energy: -1.125 local terms energy: -449.693537 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -89.459 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -141.639 Dist. restrs. and SS energy: 34.581 (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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1399.791979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.791979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.953499 (E_RNA) where: Base-Base interactions energy: -994.169 where: short stacking energy: -413.909 Base-Backbone interact. energy: 6.569 local terms energy: -444.353787 where: bonds (distance) C4'-P energy: -76.950 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -135.643 Dist. restrs. and SS energy: 32.162 (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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1345.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.216298 (E_RNA) where: Base-Base interactions energy: -939.941 where: short stacking energy: -387.638 Base-Backbone interact. energy: 0.266 local terms energy: -444.541811 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -85.870 flat angles C4'-P-C4' energy: -91.094 flat angles P-C4'-P energy: -66.966 tors. eta vs tors. theta energy: -125.619 Dist. restrs. and SS energy: 39.198 (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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1248.205291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.205291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.453569 (E_RNA) where: Base-Base interactions energy: -843.314 where: short stacking energy: -351.628 Base-Backbone interact. energy: -1.271 local terms energy: -441.868272 where: bonds (distance) C4'-P energy: -84.114 bonds (distance) P-C4' energy: -83.411 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -125.238 Dist. restrs. and SS energy: 38.248 (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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1217.864172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.864172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.413864 (E_RNA) where: Base-Base interactions energy: -848.873 where: short stacking energy: -341.984 Base-Backbone interact. energy: -1.144 local terms energy: -408.396800 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -81.350 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -116.127 Dist. restrs. and SS energy: 40.550 (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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1118.898582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.898582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.510865 (E_RNA) where: Base-Base interactions energy: -802.289 where: short stacking energy: -317.212 Base-Backbone interact. energy: -0.569 local terms energy: -364.652036 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -70.933 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -108.780 Dist. restrs. and SS energy: 48.612 (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: 102 Temperature: 1.350000 Total energy: -996.118726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.118726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.655959 (E_RNA) where: Base-Base interactions energy: -708.395 where: short stacking energy: -298.724 Base-Backbone interact. energy: -2.103 local terms energy: -344.157785 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -78.261 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -94.231 Dist. restrs. and SS energy: 58.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1631.409494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.409494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.341950 (E_RNA) where: Base-Base interactions energy: -1163.723 where: short stacking energy: -480.510 Base-Backbone interact. energy: -1.432 local terms energy: -505.187662 where: bonds (distance) C4'-P energy: -78.420 bonds (distance) P-C4' energy: -84.962 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -77.512 tors. eta vs tors. theta energy: -163.813 Dist. restrs. and SS energy: 38.932 (S_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: 103 Temperature: 0.950000 Total energy: -1590.652743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.652743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.687385 (E_RNA) where: Base-Base interactions energy: -1103.739 where: short stacking energy: -490.993 Base-Backbone interact. energy: -0.307 local terms energy: -515.642094 where: bonds (distance) C4'-P energy: -92.498 bonds (distance) P-C4' energy: -89.834 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: -159.469 Dist. restrs. and SS energy: 29.035 (S_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: 103 Temperature: 1.000000 Total energy: -1510.296341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.296341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.597294 (E_RNA) where: Base-Base interactions energy: -1056.156 where: short stacking energy: -438.068 Base-Backbone interact. energy: 0.033 local terms energy: -486.474518 where: bonds (distance) C4'-P energy: -93.820 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -94.012 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -140.903 Dist. restrs. and SS energy: 32.301 (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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1495.087973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.087973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.246539 (E_RNA) where: Base-Base interactions energy: -1094.613 where: short stacking energy: -452.102 Base-Backbone interact. energy: -1.177 local terms energy: -432.456230 where: bonds (distance) C4'-P energy: -70.825 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -93.531 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -146.104 Dist. restrs. and SS energy: 33.159 (S_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: 103 Temperature: 1.100000 Total energy: -1425.266904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.266904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.853632 (E_RNA) where: Base-Base interactions energy: -1039.314 where: short stacking energy: -435.551 Base-Backbone interact. energy: -0.367 local terms energy: -419.173075 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -99.949 flat angles P-C4'-P energy: -67.620 tors. eta vs tors. theta energy: -135.226 Dist. restrs. and SS energy: 33.587 (S_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: 103 Temperature: 1.150000 Total energy: -1379.351920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.351920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.109833 (E_RNA) where: Base-Base interactions energy: -979.717 where: short stacking energy: -410.468 Base-Backbone interact. energy: 0.475 local terms energy: -434.868099 where: bonds (distance) C4'-P energy: -85.862 bonds (distance) P-C4' energy: -82.943 flat angles C4'-P-C4' energy: -85.712 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -134.031 Dist. restrs. and SS energy: 34.758 (S_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: 103 Temperature: 1.200000 Total energy: -1280.896503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.896503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.389786 (E_RNA) where: Base-Base interactions energy: -888.015 where: short stacking energy: -381.688 Base-Backbone interact. energy: -1.077 local terms energy: -432.297669 where: bonds (distance) C4'-P energy: -74.129 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -82.090 flat angles P-C4'-P energy: -66.137 tors. eta vs tors. theta energy: -135.842 Dist. restrs. and SS energy: 40.493 (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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1188.286744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.286744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.855713 (E_RNA) where: Base-Base interactions energy: -846.241 where: short stacking energy: -347.369 Base-Backbone interact. energy: -2.306 local terms energy: -395.308006 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -116.236 Dist. restrs. and SS energy: 55.569 (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: 103 Temperature: 1.300000 Total energy: -1151.630724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.630724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.659462 (E_RNA) where: Base-Base interactions energy: -825.694 where: short stacking energy: -367.714 Base-Backbone interact. energy: -1.209 local terms energy: -370.756928 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -83.424 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -111.887 Dist. restrs. and SS energy: 46.029 (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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1024.041307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.041307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.285046 (E_RNA) where: Base-Base interactions energy: -711.367 where: short stacking energy: -279.930 Base-Backbone interact. energy: 2.338 local terms energy: -363.256206 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -75.242 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -58.724 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 48.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1633.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.238423 (E_RNA) where: Base-Base interactions energy: -1161.971 where: short stacking energy: -480.827 Base-Backbone interact. energy: 0.166 local terms energy: -511.433180 where: bonds (distance) C4'-P energy: -82.216 bonds (distance) P-C4' energy: -96.963 flat angles C4'-P-C4' energy: -95.774 flat angles P-C4'-P energy: -80.366 tors. eta vs tors. theta energy: -156.114 Dist. restrs. and SS energy: 40.167 (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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1573.091514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.091514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.328646 (E_RNA) where: Base-Base interactions energy: -1112.305 where: short stacking energy: -468.213 Base-Backbone interact. energy: 3.564 local terms energy: -497.587687 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -87.356 flat angles C4'-P-C4' energy: -102.524 flat angles P-C4'-P energy: -67.307 tors. eta vs tors. theta energy: -147.830 Dist. restrs. and SS energy: 33.237 (S_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: 104 Temperature: 1.000000 Total energy: -1515.440546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.440546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.915587 (E_RNA) where: Base-Base interactions energy: -1067.286 where: short stacking energy: -437.405 Base-Backbone interact. energy: -0.506 local terms energy: -479.123711 where: bonds (distance) C4'-P energy: -87.677 bonds (distance) P-C4' energy: -87.216 flat angles C4'-P-C4' energy: -98.417 flat angles P-C4'-P energy: -60.975 tors. eta vs tors. theta energy: -144.838 Dist. restrs. and SS energy: 31.475 (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: 104 Temperature: 1.050000 Total energy: -1498.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.738588 (E_RNA) where: Base-Base interactions energy: -1060.432 where: short stacking energy: -455.341 Base-Backbone interact. energy: -1.140 local terms energy: -472.166824 where: bonds (distance) C4'-P energy: -77.044 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -99.872 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -145.043 Dist. restrs. and SS energy: 35.249 (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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1424.774384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.774384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.291498 (E_RNA) where: Base-Base interactions energy: -1008.013 where: short stacking energy: -418.044 Base-Backbone interact. energy: -3.185 local terms energy: -447.094078 where: bonds (distance) C4'-P energy: -73.213 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -91.629 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -142.421 Dist. restrs. and SS energy: 33.517 (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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1395.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.392820 (E_RNA) where: Base-Base interactions energy: -996.853 where: short stacking energy: -403.378 Base-Backbone interact. energy: 1.882 local terms energy: -438.421959 where: bonds (distance) C4'-P energy: -83.529 bonds (distance) P-C4' energy: -84.212 flat angles C4'-P-C4' energy: -75.434 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -136.092 Dist. restrs. and SS energy: 37.576 (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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1271.190354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.190354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.447481 (E_RNA) where: Base-Base interactions energy: -895.030 where: short stacking energy: -369.289 Base-Backbone interact. energy: -3.086 local terms energy: -420.331196 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -95.296 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -130.258 Dist. restrs. and SS energy: 47.257 (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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1184.661854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.661854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.992066 (E_RNA) where: Base-Base interactions energy: -864.361 where: short stacking energy: -357.035 Base-Backbone interact. energy: -1.438 local terms energy: -365.193143 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -87.522 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -113.595 Dist. restrs. and SS energy: 46.330 (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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1069.168831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.168831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.068039 (E_RNA) where: Base-Base interactions energy: -738.722 where: short stacking energy: -301.977 Base-Backbone interact. energy: -1.095 local terms energy: -379.250846 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -89.825 Dist. restrs. and SS energy: 49.899 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1075.095018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.658433 (E_RNA) where: Base-Base interactions energy: -759.306 where: short stacking energy: -307.488 Base-Backbone interact. energy: 0.380 local terms energy: -360.732475 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -64.679 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -104.014 Dist. restrs. and SS energy: 44.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1637.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.027348 (E_RNA) where: Base-Base interactions energy: -1171.804 where: short stacking energy: -500.724 Base-Backbone interact. energy: -1.258 local terms energy: -504.964853 where: bonds (distance) C4'-P energy: -87.392 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -100.628 flat angles P-C4'-P energy: -70.976 tors. eta vs tors. theta energy: -162.448 Dist. restrs. and SS energy: 40.721 (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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1572.021747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.021747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.344745 (E_RNA) where: Base-Base interactions energy: -1114.226 where: short stacking energy: -473.913 Base-Backbone interact. energy: -1.972 local terms energy: -488.147493 where: bonds (distance) C4'-P energy: -82.849 bonds (distance) P-C4' energy: -90.183 flat angles C4'-P-C4' energy: -98.559 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -146.279 Dist. restrs. and SS energy: 32.323 (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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1532.302251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.302251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.792098 (E_RNA) where: Base-Base interactions energy: -1081.923 where: short stacking energy: -446.195 Base-Backbone interact. energy: -0.839 local terms energy: -480.030176 where: bonds (distance) C4'-P energy: -90.736 bonds (distance) P-C4' energy: -86.360 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -140.096 Dist. restrs. and SS energy: 30.490 (S_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: -1459.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.694881 (E_RNA) where: Base-Base interactions energy: -1026.614 where: short stacking energy: -417.851 Base-Backbone interact. energy: -1.096 local terms energy: -467.984650 where: bonds (distance) C4'-P energy: -85.917 bonds (distance) P-C4' energy: -89.979 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 35.805 (S_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: 105 Temperature: 1.100000 Total energy: -1454.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.185286 (E_RNA) where: Base-Base interactions energy: -1023.939 where: short stacking energy: -407.909 Base-Backbone interact. energy: -0.696 local terms energy: -463.550078 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -76.164 flat angles C4'-P-C4' energy: -102.261 flat angles P-C4'-P energy: -66.137 tors. eta vs tors. theta energy: -139.942 Dist. restrs. and SS energy: 33.593 (S_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: -1365.372512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.372512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.441152 (E_RNA) where: Base-Base interactions energy: -957.721 where: short stacking energy: -392.667 Base-Backbone interact. energy: 5.357 local terms energy: -448.077021 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -72.370 flat angles C4'-P-C4' energy: -91.104 flat angles P-C4'-P energy: -62.908 tors. eta vs tors. theta energy: -142.792 Dist. restrs. and SS energy: 35.069 (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: 105 Temperature: 1.200000 Total energy: -1272.062249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.062249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.955891 (E_RNA) where: Base-Base interactions energy: -945.757 where: short stacking energy: -389.535 Base-Backbone interact. energy: -0.392 local terms energy: -373.806617 where: bonds (distance) C4'-P energy: -61.405 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -84.086 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -117.533 Dist. restrs. and SS energy: 47.894 (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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1214.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.383532 (E_RNA) where: Base-Base interactions energy: -862.448 where: short stacking energy: -355.184 Base-Backbone interact. energy: 0.470 local terms energy: -392.404757 where: bonds (distance) C4'-P energy: -69.436 bonds (distance) P-C4' energy: -87.233 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -110.500 Dist. restrs. and SS energy: 39.747 (S_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: 105 Temperature: 1.300000 Total energy: -1090.913675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.913675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.025729 (E_RNA) where: Base-Base interactions energy: -765.925 where: short stacking energy: -331.644 Base-Backbone interact. energy: -1.088 local terms energy: -368.012514 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -78.466 flat angles C4'-P-C4' energy: -82.360 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -96.222 Dist. restrs. and SS energy: 44.112 (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: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1045.680736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.680736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.747314 (E_RNA) where: Base-Base interactions energy: -746.944 where: short stacking energy: -292.772 Base-Backbone interact. energy: -1.219 local terms energy: -344.584723 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 47.067 (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: 106 Temperature: 0.900000 Total energy: -1622.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.550495 (E_RNA) where: Base-Base interactions energy: -1170.058 where: short stacking energy: -492.997 Base-Backbone interact. energy: 0.223 local terms energy: -492.715643 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -86.860 flat angles C4'-P-C4' energy: -103.443 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -158.903 Dist. restrs. and SS energy: 40.422 (S_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: 106 Temperature: 0.950000 Total energy: -1577.648860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.648860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.865152 (E_RNA) where: Base-Base interactions energy: -1100.701 where: short stacking energy: -481.277 Base-Backbone interact. energy: 0.155 local terms energy: -509.319004 where: bonds (distance) C4'-P energy: -98.105 bonds (distance) P-C4' energy: -85.202 flat angles C4'-P-C4' energy: -106.069 flat angles P-C4'-P energy: -69.205 tors. eta vs tors. theta energy: -150.738 Dist. restrs. and SS energy: 32.216 (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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1474.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.334943 (E_RNA) where: Base-Base interactions energy: -1036.521 where: short stacking energy: -443.423 Base-Backbone interact. energy: -1.222 local terms energy: -468.592220 where: bonds (distance) C4'-P energy: -78.122 bonds (distance) P-C4' energy: -87.899 flat angles C4'-P-C4' energy: -98.103 flat angles P-C4'-P energy: -69.719 tors. eta vs tors. theta energy: -134.748 Dist. restrs. and SS energy: 32.023 (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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1465.225594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.225594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.189250 (E_RNA) where: Base-Base interactions energy: -1021.892 where: short stacking energy: -421.496 Base-Backbone interact. energy: -1.137 local terms energy: -478.160045 where: bonds (distance) C4'-P energy: -88.096 bonds (distance) P-C4' energy: -87.852 flat angles C4'-P-C4' energy: -95.404 flat angles P-C4'-P energy: -62.946 tors. eta vs tors. theta energy: -143.861 Dist. restrs. and SS energy: 35.964 (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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1469.153290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.153290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.455391 (E_RNA) where: Base-Base interactions energy: -1040.135 where: short stacking energy: -422.845 Base-Backbone interact. energy: -1.093 local terms energy: -463.227233 where: bonds (distance) C4'-P energy: -91.219 bonds (distance) P-C4' energy: -81.007 flat angles C4'-P-C4' energy: -95.216 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -138.999 Dist. restrs. and SS energy: 35.302 (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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1395.274252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.274252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.312706 (E_RNA) where: Base-Base interactions energy: -982.849 where: short stacking energy: -399.789 Base-Backbone interact. energy: -1.344 local terms energy: -449.119309 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -67.853 flat angles C4'-P-C4' energy: -96.708 flat angles P-C4'-P energy: -68.945 tors. eta vs tors. theta energy: -135.395 Dist. restrs. and SS energy: 38.038 (S_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: 106 Temperature: 1.200000 Total energy: -1247.079237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.079237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.291061 (E_RNA) where: Base-Base interactions energy: -889.558 where: short stacking energy: -367.756 Base-Backbone interact. energy: 0.059 local terms energy: -399.791989 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -90.924 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -112.944 Dist. restrs. and SS energy: 42.212 (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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1177.860181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.860181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.462664 (E_RNA) where: Base-Base interactions energy: -822.157 where: short stacking energy: -357.022 Base-Backbone interact. energy: -5.493 local terms energy: -386.812992 where: bonds (distance) C4'-P energy: -76.464 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -120.907 Dist. restrs. and SS energy: 36.602 (S_DIST_RNA) chem. 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: -1124.668986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.668986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.399516 (E_RNA) where: Base-Base interactions energy: -779.202 where: short stacking energy: -326.999 Base-Backbone interact. energy: -0.544 local terms energy: -394.653712 where: bonds (distance) C4'-P energy: -76.447 bonds (distance) P-C4' energy: -87.447 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -105.546 Dist. restrs. and SS energy: 49.731 (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: 106 Temperature: 1.350000 Total energy: -1131.440991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.440991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.685257 (E_RNA) where: Base-Base interactions energy: -763.792 where: short stacking energy: -328.537 Base-Backbone interact. energy: 0.940 local terms energy: -413.833202 where: bonds (distance) C4'-P energy: -80.328 bonds (distance) P-C4' energy: -77.809 flat angles C4'-P-C4' energy: -88.606 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 45.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1623.581763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.581763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.009976 (E_RNA) where: Base-Base interactions energy: -1160.904 where: short stacking energy: -475.663 Base-Backbone interact. energy: -1.562 local terms energy: -501.544221 where: bonds (distance) C4'-P energy: -72.288 bonds (distance) P-C4' energy: -93.187 flat angles C4'-P-C4' energy: -99.355 flat angles P-C4'-P energy: -77.990 tors. eta vs tors. theta energy: -158.724 Dist. restrs. and SS energy: 40.428 (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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1587.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.890069 (E_RNA) where: Base-Base interactions energy: -1115.488 where: short stacking energy: -472.194 Base-Backbone interact. energy: -0.647 local terms energy: -505.754930 where: bonds (distance) C4'-P energy: -87.232 bonds (distance) P-C4' energy: -96.763 flat angles C4'-P-C4' energy: -102.756 flat angles P-C4'-P energy: -64.946 tors. eta vs tors. theta energy: -154.057 Dist. restrs. and SS energy: 34.782 (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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1517.040565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.040565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.005935 (E_RNA) where: Base-Base interactions energy: -1078.497 where: short stacking energy: -445.093 Base-Backbone interact. energy: -1.788 local terms energy: -471.721234 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -76.655 flat angles C4'-P-C4' energy: -101.919 flat angles P-C4'-P energy: -60.691 tors. eta vs tors. theta energy: -145.488 Dist. restrs. and SS energy: 34.965 (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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1518.603905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.603905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.857372 (E_RNA) where: Base-Base interactions energy: -1079.922 where: short stacking energy: -461.017 Base-Backbone interact. energy: 0.547 local terms energy: -470.482410 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -89.544 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -148.136 Dist. restrs. and SS energy: 31.253 (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: 107 Temperature: 1.100000 Total energy: -1462.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.501804 (E_RNA) where: Base-Base interactions energy: -1034.896 where: short stacking energy: -436.041 Base-Backbone interact. energy: -0.556 local terms energy: -466.048986 where: bonds (distance) C4'-P energy: -81.402 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -90.536 flat angles P-C4'-P energy: -67.795 tors. eta vs tors. theta energy: -142.157 Dist. restrs. and SS energy: 38.911 (S_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: -1379.090236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.090236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.253382 (E_RNA) where: Base-Base interactions energy: -977.042 where: short stacking energy: -396.305 Base-Backbone interact. energy: 1.984 local terms energy: -446.195097 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -57.922 tors. eta vs tors. theta energy: -144.880 Dist. restrs. and SS energy: 42.163 (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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1242.495157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.495157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.919850 (E_RNA) where: Base-Base interactions energy: -870.061 where: short stacking energy: -365.309 Base-Backbone interact. energy: -1.320 local terms energy: -411.538618 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -107.764 Dist. restrs. and SS energy: 40.425 (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: 107 Temperature: 1.250000 Total energy: -1139.497598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.497598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.121790 (E_RNA) where: Base-Base interactions energy: -830.535 where: short stacking energy: -340.676 Base-Backbone interact. energy: 0.372 local terms energy: -359.959074 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -102.225 Dist. restrs. and SS energy: 50.624 (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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1137.027680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.027680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.540712 (E_RNA) where: Base-Base interactions energy: -810.566 where: short stacking energy: -328.990 Base-Backbone interact. energy: -1.266 local terms energy: -379.708582 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -67.528 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -112.214 Dist. restrs. and SS energy: 54.513 (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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1055.377270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.377270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.378400 (E_RNA) where: Base-Base interactions energy: -751.239 where: short stacking energy: -300.278 Base-Backbone interact. energy: 0.673 local terms energy: -345.812432 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -99.148 Dist. restrs. and SS energy: 41.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1622.317250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.317250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.257844 (E_RNA) where: Base-Base interactions energy: -1139.739 where: short stacking energy: -484.787 Base-Backbone interact. energy: 0.439 local terms energy: -521.958056 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -91.050 flat angles C4'-P-C4' energy: -107.772 flat angles P-C4'-P energy: -77.624 tors. eta vs tors. theta energy: -159.191 Dist. restrs. and SS energy: 38.941 (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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1579.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.577055 (E_RNA) where: Base-Base interactions energy: -1123.501 where: short stacking energy: -468.632 Base-Backbone interact. energy: -1.733 local terms energy: -488.343280 where: bonds (distance) C4'-P energy: -82.973 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -101.864 flat angles P-C4'-P energy: -69.298 tors. eta vs tors. theta energy: -152.191 Dist. restrs. and SS energy: 34.089 (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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1510.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.575261 (E_RNA) where: Base-Base interactions energy: -1066.919 where: short stacking energy: -443.794 Base-Backbone interact. energy: -0.801 local terms energy: -475.855247 where: bonds (distance) C4'-P energy: -81.252 bonds (distance) P-C4' energy: -79.423 flat angles C4'-P-C4' energy: -106.413 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -145.149 Dist. restrs. and SS energy: 32.693 (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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1466.413336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.413336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.195071 (E_RNA) where: Base-Base interactions energy: -1024.548 where: short stacking energy: -411.635 Base-Backbone interact. energy: -0.411 local terms energy: -472.235801 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -93.480 flat angles C4'-P-C4' energy: -101.600 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -132.094 Dist. restrs. and SS energy: 30.782 (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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1442.234880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.234880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.931478 (E_RNA) where: Base-Base interactions energy: -1044.992 where: short stacking energy: -423.995 Base-Backbone interact. energy: -1.232 local terms energy: -431.707203 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -94.085 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -138.356 Dist. restrs. and SS energy: 35.697 (S_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: 108 Temperature: 1.150000 Total energy: -1437.858079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.858079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.631619 (E_RNA) where: Base-Base interactions energy: -1011.002 where: short stacking energy: -432.404 Base-Backbone interact. energy: -0.248 local terms energy: -460.381574 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -82.079 flat angles C4'-P-C4' energy: -97.830 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -145.750 Dist. restrs. and SS energy: 33.774 (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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1232.950987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.950987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.142406 (E_RNA) where: Base-Base interactions energy: -858.574 where: short stacking energy: -332.146 Base-Backbone interact. energy: -1.097 local terms energy: -413.472154 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -81.207 flat angles C4'-P-C4' energy: -94.279 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -116.473 Dist. restrs. and SS energy: 40.191 (S_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: 108 Temperature: 1.250000 Total energy: -1237.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.468476 (E_RNA) where: Base-Base interactions energy: -870.605 where: short stacking energy: -359.492 Base-Backbone interact. energy: 4.469 local terms energy: -417.332965 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -93.384 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 46.223 (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: 108 Temperature: 1.300000 Total energy: -1120.640455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.640455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.240032 (E_RNA) where: Base-Base interactions energy: -818.173 where: short stacking energy: -325.297 Base-Backbone interact. energy: 3.434 local terms energy: -365.500789 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -72.248 flat angles C4'-P-C4' energy: -86.241 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 59.600 (S_DIST_RNA) chem. 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: -972.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.398803 (E_RNA) where: Base-Base interactions energy: -677.271 where: short stacking energy: -252.455 Base-Backbone interact. energy: 2.102 local terms energy: -335.230457 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: 37.888 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1617.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.172210 (E_RNA) where: Base-Base interactions energy: -1136.471 where: short stacking energy: -475.422 Base-Backbone interact. energy: 2.563 local terms energy: -523.264390 where: bonds (distance) C4'-P energy: -84.821 bonds (distance) P-C4' energy: -90.525 flat angles C4'-P-C4' energy: -104.541 flat angles P-C4'-P energy: -85.735 tors. eta vs tors. theta energy: -157.642 Dist. restrs. and SS energy: 40.000 (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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1579.069062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.069062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.379365 (E_RNA) where: Base-Base interactions energy: -1125.907 where: short stacking energy: -483.331 Base-Backbone interact. energy: 1.090 local terms energy: -490.562896 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -90.087 flat angles C4'-P-C4' energy: -101.525 flat angles P-C4'-P energy: -72.077 tors. eta vs tors. theta energy: -147.900 Dist. restrs. and SS energy: 36.310 (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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1537.850543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.850543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.438113 (E_RNA) where: Base-Base interactions energy: -1094.209 where: short stacking energy: -461.208 Base-Backbone interact. energy: -1.789 local terms energy: -475.440096 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -84.781 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -152.668 Dist. restrs. and SS energy: 33.588 (S_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: 109 Temperature: 1.050000 Total energy: -1494.913426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.627391 (E_RNA) where: Base-Base interactions energy: -1050.021 where: short stacking energy: -448.577 Base-Backbone interact. energy: 0.551 local terms energy: -478.157865 where: bonds (distance) C4'-P energy: -95.732 bonds (distance) P-C4' energy: -76.070 flat angles C4'-P-C4' energy: -97.869 flat angles P-C4'-P energy: -57.370 tors. eta vs tors. theta energy: -151.117 Dist. restrs. and SS energy: 32.714 (S_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: 109 Temperature: 1.100000 Total energy: -1435.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.508459 (E_RNA) where: Base-Base interactions energy: -1014.279 where: short stacking energy: -435.042 Base-Backbone interact. energy: 5.651 local terms energy: -461.879839 where: bonds (distance) C4'-P energy: -82.277 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -101.857 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -142.608 Dist. restrs. and SS energy: 35.155 (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: 109 Temperature: 1.150000 Total energy: -1449.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.688983 (E_RNA) where: Base-Base interactions energy: -1041.439 where: short stacking energy: -434.907 Base-Backbone interact. energy: 2.061 local terms energy: -448.310995 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -93.818 flat angles C4'-P-C4' energy: -79.947 flat angles P-C4'-P energy: -63.191 tors. eta vs tors. theta energy: -140.535 Dist. restrs. and SS energy: 38.303 (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: 109 Temperature: 1.200000 Total energy: -1238.137771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.137771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.471235 (E_RNA) where: Base-Base interactions energy: -860.521 where: short stacking energy: -357.256 Base-Backbone interact. energy: -0.168 local terms energy: -415.782395 where: bonds (distance) C4'-P energy: -89.311 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -82.723 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: 38.333 (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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1224.583364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.583364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.066257 (E_RNA) where: Base-Base interactions energy: -841.791 where: short stacking energy: -349.194 Base-Backbone interact. energy: -1.159 local terms energy: -415.116756 where: bonds (distance) C4'-P energy: -80.759 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -82.986 flat angles P-C4'-P energy: -56.500 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 33.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1137.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.745471 (E_RNA) where: Base-Base interactions energy: -803.596 where: short stacking energy: -322.421 Base-Backbone interact. energy: -1.718 local terms energy: -376.431012 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -75.659 flat angles C4'-P-C4' energy: -93.198 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -104.540 Dist. restrs. and SS energy: 44.286 (S_DIST_RNA) chem. 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: -1015.685173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.685173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.113412 (E_RNA) where: Base-Base interactions energy: -695.943 where: short stacking energy: -273.981 Base-Backbone interact. energy: -2.652 local terms energy: -366.518735 where: bonds (distance) C4'-P energy: -66.607 bonds (distance) P-C4' energy: -82.940 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -96.835 Dist. restrs. and SS energy: 49.428 (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: 110 Temperature: 0.900000 Total energy: -1616.101324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.101324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.347891 (E_RNA) where: Base-Base interactions energy: -1139.146 where: short stacking energy: -474.575 Base-Backbone interact. energy: 0.420 local terms energy: -516.622147 where: bonds (distance) C4'-P energy: -93.263 bonds (distance) P-C4' energy: -93.690 flat angles C4'-P-C4' energy: -97.611 flat angles P-C4'-P energy: -76.334 tors. eta vs tors. theta energy: -155.725 Dist. restrs. and SS energy: 39.247 (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: 110 Temperature: 0.950000 Total energy: -1582.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.823839 (E_RNA) where: Base-Base interactions energy: -1131.632 where: short stacking energy: -477.126 Base-Backbone interact. energy: -1.507 local terms energy: -479.684821 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -87.037 flat angles C4'-P-C4' energy: -97.750 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -142.318 Dist. restrs. and SS energy: 30.521 (S_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: 110 Temperature: 1.000000 Total energy: -1503.993535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.993535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.916701 (E_RNA) where: Base-Base interactions energy: -1042.342 where: short stacking energy: -427.780 Base-Backbone interact. energy: -2.168 local terms energy: -492.406787 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -77.999 flat angles C4'-P-C4' energy: -101.208 flat angles P-C4'-P energy: -73.498 tors. eta vs tors. theta energy: -145.109 Dist. restrs. and SS energy: 32.923 (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: 110 Temperature: 1.050000 Total energy: -1502.622167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.107684 (E_RNA) where: Base-Base interactions energy: -1059.676 where: short stacking energy: -440.760 Base-Backbone interact. energy: -0.782 local terms energy: -471.649662 where: bonds (distance) C4'-P energy: -88.117 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -95.191 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -142.131 Dist. restrs. and SS energy: 29.486 (S_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: 110 Temperature: 1.100000 Total energy: -1459.535646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.535646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.042920 (E_RNA) where: Base-Base interactions energy: -1015.842 where: short stacking energy: -430.607 Base-Backbone interact. energy: -0.902 local terms energy: -479.299526 where: bonds (distance) C4'-P energy: -86.857 bonds (distance) P-C4' energy: -89.668 flat angles C4'-P-C4' energy: -93.790 flat angles P-C4'-P energy: -58.285 tors. eta vs tors. theta energy: -150.699 Dist. restrs. and SS energy: 36.507 (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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1364.305569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.305569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.281046 (E_RNA) where: Base-Base interactions energy: -957.262 where: short stacking energy: -389.206 Base-Backbone interact. energy: -2.586 local terms energy: -442.433724 where: bonds (distance) C4'-P energy: -93.168 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -86.163 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -130.457 Dist. restrs. and SS energy: 37.975 (S_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: 110 Temperature: 1.200000 Total energy: -1247.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.009678 (E_RNA) where: Base-Base interactions energy: -904.106 where: short stacking energy: -359.269 Base-Backbone interact. energy: 6.770 local terms energy: -391.674001 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -123.918 Dist. restrs. and SS energy: 41.779 (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: 110 Temperature: 1.250000 Total energy: -1210.748919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.222507 (E_RNA) where: Base-Base interactions energy: -878.151 where: short stacking energy: -358.916 Base-Backbone interact. energy: 4.840 local terms energy: -381.911822 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -116.397 Dist. restrs. and SS energy: 44.474 (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: 110 Temperature: 1.300000 Total energy: -1071.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.853033 (E_RNA) where: Base-Base interactions energy: -742.111 where: short stacking energy: -328.308 Base-Backbone interact. energy: 3.933 local terms energy: -383.675097 where: bonds (distance) C4'-P energy: -74.815 bonds (distance) P-C4' energy: -73.828 flat angles C4'-P-C4' energy: -80.934 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -108.081 Dist. restrs. and SS energy: 49.953 (S_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: 110 Temperature: 1.350000 Total energy: -986.025033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.025033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.317385 (E_RNA) where: Base-Base interactions energy: -717.994 where: short stacking energy: -294.604 Base-Backbone interact. energy: 3.276 local terms energy: -316.598617 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -88.567 Dist. restrs. and SS energy: 45.292 (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: 111 Temperature: 0.900000 Total energy: -1617.558790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.558790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.981929 (E_RNA) where: Base-Base interactions energy: -1136.655 where: short stacking energy: -482.806 Base-Backbone interact. energy: -0.682 local terms energy: -524.644677 where: bonds (distance) C4'-P energy: -93.856 bonds (distance) P-C4' energy: -88.317 flat angles C4'-P-C4' energy: -111.438 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -162.706 Dist. restrs. and SS energy: 44.423 (S_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: 111 Temperature: 0.950000 Total energy: -1579.667520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.667520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.362802 (E_RNA) where: Base-Base interactions energy: -1123.162 where: short stacking energy: -466.172 Base-Backbone interact. energy: 1.142 local terms energy: -493.343030 where: bonds (distance) C4'-P energy: -87.983 bonds (distance) P-C4' energy: -98.242 flat angles C4'-P-C4' energy: -97.019 flat angles P-C4'-P energy: -62.358 tors. eta vs tors. theta energy: -147.740 Dist. restrs. and SS energy: 35.695 (S_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: 111 Temperature: 1.000000 Total energy: -1494.208694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.208694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.294212 (E_RNA) where: Base-Base interactions energy: -1047.539 where: short stacking energy: -447.394 Base-Backbone interact. energy: 0.264 local terms energy: -481.019828 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -86.495 flat angles C4'-P-C4' energy: -100.129 flat angles P-C4'-P energy: -67.359 tors. eta vs tors. theta energy: -140.544 Dist. restrs. and SS energy: 34.086 (S_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: 111 Temperature: 1.050000 Total energy: -1457.587769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.587769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.495109 (E_RNA) where: Base-Base interactions energy: -1030.655 where: short stacking energy: -439.320 Base-Backbone interact. energy: 0.586 local terms energy: -468.426318 where: bonds (distance) C4'-P energy: -86.498 bonds (distance) P-C4' energy: -86.229 flat angles C4'-P-C4' energy: -88.274 flat angles P-C4'-P energy: -58.788 tors. eta vs tors. theta energy: -148.639 Dist. restrs. and SS energy: 40.907 (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: 111 Temperature: 1.100000 Total energy: -1440.155107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.155107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.978529 (E_RNA) where: Base-Base interactions energy: -1034.151 where: short stacking energy: -418.848 Base-Backbone interact. energy: 3.651 local terms energy: -439.477679 where: bonds (distance) C4'-P energy: -87.033 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -93.173 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -138.290 Dist. restrs. and SS energy: 29.823 (S_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: 111 Temperature: 1.150000 Total energy: -1392.827081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.778687 (E_RNA) where: Base-Base interactions energy: -971.501 where: short stacking energy: -407.810 Base-Backbone interact. energy: -2.521 local terms energy: -456.757031 where: bonds (distance) C4'-P energy: -78.583 bonds (distance) P-C4' energy: -78.483 flat angles C4'-P-C4' energy: -100.786 flat angles P-C4'-P energy: -65.679 tors. eta vs tors. theta energy: -133.227 Dist. restrs. and SS energy: 37.952 (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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1259.829509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.829509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.791135 (E_RNA) where: Base-Base interactions energy: -908.022 where: short stacking energy: -356.013 Base-Backbone interact. energy: -2.315 local terms energy: -389.454487 where: bonds (distance) C4'-P energy: -75.679 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -78.243 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -107.173 Dist. restrs. and SS energy: 39.962 (S_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: 111 Temperature: 1.250000 Total energy: -1144.236337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.236337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.177293 (E_RNA) where: Base-Base interactions energy: -838.400 where: short stacking energy: -344.056 Base-Backbone interact. energy: 2.129 local terms energy: -355.906715 where: bonds (distance) C4'-P energy: -63.106 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -80.736 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 47.941 (S_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: 111 Temperature: 1.300000 Total energy: -1100.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.470433 (E_RNA) where: Base-Base interactions energy: -749.173 where: short stacking energy: -297.722 Base-Backbone interact. energy: -2.791 local terms energy: -390.506575 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -89.335 flat angles C4'-P-C4' energy: -92.708 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: 42.415 (S_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: 111 Temperature: 1.350000 Total energy: -1044.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.860211 (E_RNA) where: Base-Base interactions energy: -744.563 where: short stacking energy: -313.526 Base-Backbone interact. energy: -2.531 local terms energy: -350.766113 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: 53.212 (S_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: 112 Temperature: 0.900000 Total energy: -1588.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.722943 (E_RNA) where: Base-Base interactions energy: -1135.992 where: short stacking energy: -469.850 Base-Backbone interact. energy: -1.474 local terms energy: -487.256561 where: bonds (distance) C4'-P energy: -92.365 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -100.625 flat angles P-C4'-P energy: -72.865 tors. eta vs tors. theta energy: -148.064 Dist. restrs. and SS energy: 36.635 (S_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: 112 Temperature: 0.950000 Total energy: -1590.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.845990 (E_RNA) where: Base-Base interactions energy: -1136.667 where: short stacking energy: -464.929 Base-Backbone interact. energy: -1.695 local terms energy: -492.483826 where: bonds (distance) C4'-P energy: -82.438 bonds (distance) P-C4' energy: -90.908 flat angles C4'-P-C4' energy: -103.115 flat angles P-C4'-P energy: -57.830 tors. eta vs tors. theta energy: -158.192 Dist. restrs. and SS energy: 40.435 (S_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: 112 Temperature: 1.000000 Total energy: -1487.816373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.816373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.495229 (E_RNA) where: Base-Base interactions energy: -1057.736 where: short stacking energy: -461.184 Base-Backbone interact. energy: -0.415 local terms energy: -465.344640 where: bonds (distance) C4'-P energy: -86.198 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -98.158 flat angles P-C4'-P energy: -61.355 tors. eta vs tors. theta energy: -143.248 Dist. restrs. and SS energy: 35.679 (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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1474.086666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.272209 (E_RNA) where: Base-Base interactions energy: -1044.571 where: short stacking energy: -428.761 Base-Backbone interact. energy: -0.634 local terms energy: -456.067078 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -81.311 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -138.640 Dist. restrs. and SS energy: 27.186 (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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1459.829674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.829674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.035575 (E_RNA) where: Base-Base interactions energy: -1025.011 where: short stacking energy: -424.058 Base-Backbone interact. energy: 1.359 local terms energy: -467.383720 where: bonds (distance) C4'-P energy: -83.827 bonds (distance) P-C4' energy: -82.900 flat angles C4'-P-C4' energy: -96.149 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -146.487 Dist. restrs. and SS energy: 31.206 (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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1397.563010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.563010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.221783 (E_RNA) where: Base-Base interactions energy: -1004.359 where: short stacking energy: -404.069 Base-Backbone interact. energy: 0.247 local terms energy: -433.110315 where: bonds (distance) C4'-P energy: -80.459 bonds (distance) P-C4' energy: -65.267 flat angles C4'-P-C4' energy: -96.227 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -135.446 Dist. restrs. and SS energy: 39.659 (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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1226.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.132475 (E_RNA) where: Base-Base interactions energy: -861.741 where: short stacking energy: -355.502 Base-Backbone interact. energy: 2.535 local terms energy: -407.925753 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -76.895 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -115.054 Dist. restrs. and SS energy: 40.594 (S_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: 112 Temperature: 1.250000 Total energy: -1144.158311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.158311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.275392 (E_RNA) where: Base-Base interactions energy: -796.393 where: short stacking energy: -307.423 Base-Backbone interact. energy: -2.338 local terms energy: -385.544947 where: bonds (distance) C4'-P energy: -80.117 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -87.515 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -102.939 Dist. restrs. and SS energy: 40.117 (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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1093.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.216474 (E_RNA) where: Base-Base interactions energy: -788.702 where: short stacking energy: -333.791 Base-Backbone interact. energy: -0.385 local terms energy: -344.128919 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -97.356 Dist. restrs. and SS energy: 40.047 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1048.752480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.752480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.424523 (E_RNA) where: Base-Base interactions energy: -746.472 where: short stacking energy: -305.981 Base-Backbone interact. energy: 2.214 local terms energy: -354.166436 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -97.681 Dist. restrs. and SS energy: 49.672 (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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1605.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.088197 (E_RNA) where: Base-Base interactions energy: -1137.961 where: short stacking energy: -487.386 Base-Backbone interact. energy: 1.230 local terms energy: -501.358104 where: bonds (distance) C4'-P energy: -93.360 bonds (distance) P-C4' energy: -86.356 flat angles C4'-P-C4' energy: -103.623 flat angles P-C4'-P energy: -72.523 tors. eta vs tors. theta energy: -145.496 Dist. restrs. and SS energy: 32.549 (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: 113 Temperature: 0.950000 Total energy: -1601.710702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.710702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.261180 (E_RNA) where: Base-Base interactions energy: -1118.029 where: short stacking energy: -455.185 Base-Backbone interact. energy: -2.157 local terms energy: -521.074909 where: bonds (distance) C4'-P energy: -91.806 bonds (distance) P-C4' energy: -86.094 flat angles C4'-P-C4' energy: -105.467 flat angles P-C4'-P energy: -78.649 tors. eta vs tors. theta energy: -159.059 Dist. restrs. and SS energy: 39.550 (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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1488.525941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.525941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.972396 (E_RNA) where: Base-Base interactions energy: -1036.141 where: short stacking energy: -433.383 Base-Backbone interact. energy: 0.797 local terms energy: -487.628426 where: bonds (distance) C4'-P energy: -82.806 bonds (distance) P-C4' energy: -93.791 flat angles C4'-P-C4' energy: -104.503 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -134.190 Dist. restrs. and SS energy: 34.446 (S_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: 113 Temperature: 1.050000 Total energy: -1472.073738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.073738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.496551 (E_RNA) where: Base-Base interactions energy: -1041.363 where: short stacking energy: -453.044 Base-Backbone interact. energy: -2.702 local terms energy: -464.431376 where: bonds (distance) C4'-P energy: -78.357 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -95.890 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -149.566 Dist. restrs. and SS energy: 36.423 (S_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: 113 Temperature: 1.100000 Total energy: -1438.806566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.806566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.310969 (E_RNA) where: Base-Base interactions energy: -1030.467 where: short stacking energy: -441.383 Base-Backbone interact. energy: -3.032 local terms energy: -437.812389 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -92.940 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -140.777 Dist. restrs. and SS energy: 32.504 (S_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: 113 Temperature: 1.150000 Total energy: -1407.575477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.575477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.662252 (E_RNA) where: Base-Base interactions energy: -996.570 where: short stacking energy: -388.786 Base-Backbone interact. energy: -1.781 local terms energy: -445.310612 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -92.677 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -137.522 Dist. restrs. and SS energy: 36.087 (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: 113 Temperature: 1.200000 Total energy: -1269.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.996580 (E_RNA) where: Base-Base interactions energy: -904.509 where: short stacking energy: -377.124 Base-Backbone interact. energy: -0.125 local terms energy: -406.362765 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -85.481 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -122.012 Dist. restrs. and SS energy: 41.881 (S_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: 113 Temperature: 1.250000 Total energy: -1180.855737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.855737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.013668 (E_RNA) where: Base-Base interactions energy: -832.343 where: short stacking energy: -338.740 Base-Backbone interact. energy: 0.358 local terms energy: -399.028280 where: bonds (distance) C4'-P energy: -69.748 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -87.576 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -110.372 Dist. restrs. and SS energy: 50.158 (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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1054.788665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.788665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.573945 (E_RNA) where: Base-Base interactions energy: -762.434 where: short stacking energy: -311.837 Base-Backbone interact. energy: 1.220 local terms energy: -335.359903 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -102.881 Dist. restrs. and SS energy: 41.785 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1146.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.146998 (E_RNA) where: Base-Base interactions energy: -805.824 where: short stacking energy: -336.893 Base-Backbone interact. energy: 2.367 local terms energy: -385.690013 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -72.205 flat angles C4'-P-C4' energy: -87.911 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -115.177 Dist. restrs. and SS energy: 42.774 (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: 114 Temperature: 0.900000 Total energy: -1599.437927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.432126 (E_RNA) where: Base-Base interactions energy: -1111.504 where: short stacking energy: -477.344 Base-Backbone interact. energy: -1.119 local terms energy: -519.809392 where: bonds (distance) C4'-P energy: -94.351 bonds (distance) P-C4' energy: -89.316 flat angles C4'-P-C4' energy: -104.620 flat angles P-C4'-P energy: -80.829 tors. eta vs tors. theta energy: -150.693 Dist. restrs. and SS energy: 32.994 (S_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: 114 Temperature: 0.950000 Total energy: -1589.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.586535 (E_RNA) where: Base-Base interactions energy: -1131.547 where: short stacking energy: -460.007 Base-Backbone interact. energy: -2.247 local terms energy: -495.792214 where: bonds (distance) C4'-P energy: -82.502 bonds (distance) P-C4' energy: -82.965 flat angles C4'-P-C4' energy: -104.339 flat angles P-C4'-P energy: -70.855 tors. eta vs tors. theta energy: -155.131 Dist. restrs. and SS energy: 40.533 (S_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: 114 Temperature: 1.000000 Total energy: -1513.972129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.972129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.199826 (E_RNA) where: Base-Base interactions energy: -1059.491 where: short stacking energy: -436.888 Base-Backbone interact. energy: -1.430 local terms energy: -488.278165 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -92.893 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -145.127 Dist. restrs. and SS energy: 35.228 (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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1445.189328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.189328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.034111 (E_RNA) where: Base-Base interactions energy: -1004.228 where: short stacking energy: -426.583 Base-Backbone interact. energy: -1.081 local terms energy: -468.724497 where: bonds (distance) C4'-P energy: -87.174 bonds (distance) P-C4' energy: -88.316 flat angles C4'-P-C4' energy: -100.085 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -140.487 Dist. restrs. and SS energy: 28.845 (S_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: 114 Temperature: 1.100000 Total energy: -1432.569719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.569719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.152851 (E_RNA) where: Base-Base interactions energy: -1021.784 where: short stacking energy: -450.053 Base-Backbone interact. energy: 8.396 local terms energy: -456.764362 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -101.452 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -143.652 Dist. restrs. and SS energy: 37.583 (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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1414.579065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.579065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.515603 (E_RNA) where: Base-Base interactions energy: -1003.460 where: short stacking energy: -428.381 Base-Backbone interact. energy: 0.764 local terms energy: -439.819665 where: bonds (distance) C4'-P energy: -71.771 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -85.499 flat angles P-C4'-P energy: -65.072 tors. eta vs tors. theta energy: -141.324 Dist. restrs. and SS energy: 27.937 (S_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: 114 Temperature: 1.200000 Total energy: -1279.476213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.476213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.053981 (E_RNA) where: Base-Base interactions energy: -916.482 where: short stacking energy: -372.343 Base-Backbone interact. energy: -0.681 local terms energy: -406.891004 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -62.918 tors. eta vs tors. theta energy: -114.993 Dist. restrs. and SS energy: 44.578 (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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1167.256791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.256791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.083395 (E_RNA) where: Base-Base interactions energy: -832.543 where: short stacking energy: -339.211 Base-Backbone interact. energy: -1.507 local terms energy: -376.034253 where: bonds (distance) C4'-P energy: -62.075 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -117.751 Dist. restrs. and SS energy: 42.827 (S_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: 114 Temperature: 1.300000 Total energy: -1141.119597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.162329 (E_RNA) where: Base-Base interactions energy: -798.348 where: short stacking energy: -341.046 Base-Backbone interact. energy: -2.432 local terms energy: -395.382710 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -88.230 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -111.356 Dist. restrs. and SS energy: 55.043 (S_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: 114 Temperature: 1.350000 Total energy: -1033.060681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.060681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.994902 (E_RNA) where: Base-Base interactions energy: -737.443 where: short stacking energy: -299.724 Base-Backbone interact. energy: 2.111 local terms energy: -344.661963 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -90.166 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -100.237 Dist. restrs. and SS energy: 46.934 (S_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: 115 Temperature: 0.900000 Total energy: -1590.589065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.589065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.496646 (E_RNA) where: Base-Base interactions energy: -1113.314 where: short stacking energy: -467.533 Base-Backbone interact. energy: -0.871 local terms energy: -509.311167 where: bonds (distance) C4'-P energy: -81.526 bonds (distance) P-C4' energy: -98.185 flat angles C4'-P-C4' energy: -105.319 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -155.574 Dist. restrs. and SS energy: 32.908 (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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1594.733523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.733523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.371607 (E_RNA) where: Base-Base interactions energy: -1127.756 where: short stacking energy: -471.078 Base-Backbone interact. energy: 1.444 local terms energy: -509.059351 where: bonds (distance) C4'-P energy: -93.856 bonds (distance) P-C4' energy: -89.636 flat angles C4'-P-C4' energy: -103.427 flat angles P-C4'-P energy: -64.355 tors. eta vs tors. theta energy: -157.786 Dist. restrs. and SS energy: 40.638 (S_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: 115 Temperature: 1.000000 Total energy: -1516.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.998565 (E_RNA) where: Base-Base interactions energy: -1073.481 where: short stacking energy: -443.372 Base-Backbone interact. energy: -0.033 local terms energy: -478.484732 where: bonds (distance) C4'-P energy: -85.239 bonds (distance) P-C4' energy: -84.791 flat angles C4'-P-C4' energy: -100.588 flat angles P-C4'-P energy: -62.123 tors. eta vs tors. theta energy: -145.743 Dist. restrs. and SS energy: 35.035 (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: 115 Temperature: 1.050000 Total energy: -1474.543252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.449322 (E_RNA) where: Base-Base interactions energy: -1034.217 where: short stacking energy: -425.942 Base-Backbone interact. energy: -0.707 local terms energy: -466.526285 where: bonds (distance) C4'-P energy: -80.865 bonds (distance) P-C4' energy: -86.297 flat angles C4'-P-C4' energy: -94.900 flat angles P-C4'-P energy: -62.585 tors. eta vs tors. theta energy: -141.878 Dist. restrs. and SS energy: 26.906 (S_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: 115 Temperature: 1.100000 Total energy: -1448.505647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.505647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.729351 (E_RNA) where: Base-Base interactions energy: -1047.486 where: short stacking energy: -438.066 Base-Backbone interact. energy: -0.006 local terms energy: -435.237473 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -94.949 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -136.739 Dist. restrs. and SS energy: 34.224 (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: 115 Temperature: 1.150000 Total energy: -1403.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.261869 (E_RNA) where: Base-Base interactions energy: -993.592 where: short stacking energy: -414.062 Base-Backbone interact. energy: -3.042 local terms energy: -440.627806 where: bonds (distance) C4'-P energy: -82.460 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -60.282 tors. eta vs tors. theta energy: -136.031 Dist. restrs. and SS energy: 33.882 (S_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: 115 Temperature: 1.200000 Total energy: -1253.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.988047 (E_RNA) where: Base-Base interactions energy: -864.590 where: short stacking energy: -363.170 Base-Backbone interact. energy: 4.055 local terms energy: -431.452617 where: bonds (distance) C4'-P energy: -73.547 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -99.402 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -114.678 Dist. restrs. and SS energy: 38.902 (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: 115 Temperature: 1.250000 Total energy: -1189.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.481078 (E_RNA) where: Base-Base interactions energy: -837.230 where: short stacking energy: -342.953 Base-Backbone interact. energy: 0.839 local terms energy: -393.089582 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -116.618 Dist. restrs. and SS energy: 40.326 (S_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: 115 Temperature: 1.300000 Total energy: -1113.238706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.238706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.250053 (E_RNA) where: Base-Base interactions energy: -778.727 where: short stacking energy: -338.814 Base-Backbone interact. energy: 3.234 local terms energy: -379.756978 where: bonds (distance) C4'-P energy: -73.271 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -109.946 Dist. restrs. and SS energy: 42.011 (S_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: 115 Temperature: 1.350000 Total energy: -1070.753073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.753073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.988326 (E_RNA) where: Base-Base interactions energy: -745.509 where: short stacking energy: -299.897 Base-Backbone interact. energy: -0.222 local terms energy: -366.257969 where: bonds (distance) C4'-P energy: -76.295 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -102.190 Dist. restrs. and SS energy: 41.235 (S_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: 116 Temperature: 0.900000 Total energy: -1593.550294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.550294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.624197 (E_RNA) where: Base-Base interactions energy: -1137.848 where: short stacking energy: -460.569 Base-Backbone interact. energy: 0.903 local terms energy: -488.678706 where: bonds (distance) C4'-P energy: -84.911 bonds (distance) P-C4' energy: -87.066 flat angles C4'-P-C4' energy: -97.515 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -150.686 Dist. restrs. and SS energy: 32.074 (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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1584.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.103620 (E_RNA) where: Base-Base interactions energy: -1116.067 where: short stacking energy: -466.563 Base-Backbone interact. energy: -0.845 local terms energy: -510.191382 where: bonds (distance) C4'-P energy: -83.182 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -102.186 flat angles P-C4'-P energy: -75.799 tors. eta vs tors. theta energy: -158.763 Dist. restrs. and SS energy: 42.975 (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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1491.012655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.012655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.223634 (E_RNA) where: Base-Base interactions energy: -1054.708 where: short stacking energy: -441.716 Base-Backbone interact. energy: -1.902 local terms energy: -470.613865 where: bonds (distance) C4'-P energy: -90.965 bonds (distance) P-C4' energy: -83.520 flat angles C4'-P-C4' energy: -94.699 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -142.290 Dist. restrs. and SS energy: 36.211 (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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1481.007624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.007624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.431934 (E_RNA) where: Base-Base interactions energy: -1058.811 where: short stacking energy: -433.580 Base-Backbone interact. energy: 0.305 local terms energy: -458.925854 where: bonds (distance) C4'-P energy: -86.914 bonds (distance) P-C4' energy: -85.842 flat angles C4'-P-C4' energy: -91.085 flat angles P-C4'-P energy: -55.550 tors. eta vs tors. theta energy: -139.535 Dist. restrs. and SS energy: 36.424 (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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1456.628594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.628594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.891507 (E_RNA) where: Base-Base interactions energy: -1025.110 where: short stacking energy: -448.119 Base-Backbone interact. energy: -0.920 local terms energy: -469.861065 where: bonds (distance) C4'-P energy: -89.795 bonds (distance) P-C4' energy: -90.772 flat angles C4'-P-C4' energy: -90.514 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -143.345 Dist. restrs. and SS energy: 39.263 (S_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: 116 Temperature: 1.150000 Total energy: -1409.351094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.351094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.427628 (E_RNA) where: Base-Base interactions energy: -991.231 where: short stacking energy: -409.068 Base-Backbone interact. energy: -1.787 local terms energy: -451.409464 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -55.633 tors. eta vs tors. theta energy: -136.069 Dist. restrs. and SS energy: 35.077 (S_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: 116 Temperature: 1.200000 Total energy: -1263.504409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.504409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.004770 (E_RNA) where: Base-Base interactions energy: -872.513 where: short stacking energy: -355.753 Base-Backbone interact. energy: -2.578 local terms energy: -426.914163 where: bonds (distance) C4'-P energy: -81.075 bonds (distance) P-C4' energy: -86.479 flat angles C4'-P-C4' energy: -89.921 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -121.162 Dist. restrs. and SS energy: 38.500 (S_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: 116 Temperature: 1.250000 Total energy: -1201.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.409452 (E_RNA) where: Base-Base interactions energy: -822.138 where: short stacking energy: -349.323 Base-Backbone interact. energy: 0.470 local terms energy: -425.740976 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -80.156 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -115.369 Dist. restrs. and SS energy: 45.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1122.600874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.600874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.886095 (E_RNA) where: Base-Base interactions energy: -784.631 where: short stacking energy: -321.974 Base-Backbone interact. energy: 1.150 local terms energy: -383.405551 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -109.848 Dist. restrs. and SS energy: 44.285 (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: 116 Temperature: 1.350000 Total energy: -1052.593314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.593314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.123754 (E_RNA) where: Base-Base interactions energy: -751.917 where: short stacking energy: -321.808 Base-Backbone interact. energy: 1.961 local terms energy: -348.167109 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -109.332 Dist. restrs. and SS energy: 45.530 (S_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: 117 Temperature: 0.900000 Total energy: -1608.284656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.284656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.507246 (E_RNA) where: Base-Base interactions energy: -1136.101 where: short stacking energy: -472.875 Base-Backbone interact. energy: -0.981 local terms energy: -506.425319 where: bonds (distance) C4'-P energy: -87.258 bonds (distance) P-C4' energy: -94.500 flat angles C4'-P-C4' energy: -101.300 flat angles P-C4'-P energy: -72.334 tors. eta vs tors. theta energy: -151.033 Dist. restrs. and SS energy: 35.223 (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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1620.030307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.030307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.492608 (E_RNA) where: Base-Base interactions energy: -1153.822 where: short stacking energy: -485.120 Base-Backbone interact. energy: -2.129 local terms energy: -504.541451 where: bonds (distance) C4'-P energy: -91.983 bonds (distance) P-C4' energy: -91.173 flat angles C4'-P-C4' energy: -98.123 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -164.242 Dist. restrs. and SS energy: 40.462 (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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1494.541854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.541854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.777183 (E_RNA) where: Base-Base interactions energy: -1055.091 where: short stacking energy: -432.771 Base-Backbone interact. energy: -0.940 local terms energy: -471.746500 where: bonds (distance) C4'-P energy: -74.622 bonds (distance) P-C4' energy: -87.213 flat angles C4'-P-C4' energy: -96.761 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -148.496 Dist. restrs. and SS energy: 33.235 (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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1479.516287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.516287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.754356 (E_RNA) where: Base-Base interactions energy: -1067.055 where: short stacking energy: -440.578 Base-Backbone interact. energy: 0.750 local terms energy: -450.448804 where: bonds (distance) C4'-P energy: -87.632 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -96.798 flat angles P-C4'-P energy: -61.355 tors. eta vs tors. theta energy: -138.115 Dist. restrs. and SS energy: 37.238 (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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1408.729346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.601181 (E_RNA) where: Base-Base interactions energy: -987.685 where: short stacking energy: -425.450 Base-Backbone interact. energy: -0.803 local terms energy: -455.113078 where: bonds (distance) C4'-P energy: -83.402 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -97.448 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -138.552 Dist. restrs. and SS energy: 34.872 (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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1408.445510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.445510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.297212 (E_RNA) where: Base-Base interactions energy: -996.156 where: short stacking energy: -425.108 Base-Backbone interact. energy: -1.577 local terms energy: -439.564563 where: bonds (distance) C4'-P energy: -89.019 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -85.967 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -133.116 Dist. restrs. and SS energy: 28.852 (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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1269.913697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.913697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.539592 (E_RNA) where: Base-Base interactions energy: -921.026 where: short stacking energy: -368.188 Base-Backbone interact. energy: 2.809 local terms energy: -403.322776 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -87.720 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -112.483 Dist. restrs. and SS energy: 51.626 (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: 117 Temperature: 1.250000 Total energy: -1183.791276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.791276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.348675 (E_RNA) where: Base-Base interactions energy: -820.996 where: short stacking energy: -341.680 Base-Backbone interact. energy: 1.016 local terms energy: -413.369024 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -92.397 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -123.412 Dist. restrs. and SS energy: 49.557 (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: 117 Temperature: 1.300000 Total energy: -1125.860211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.860211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.177382 (E_RNA) where: Base-Base interactions energy: -783.817 where: short stacking energy: -303.547 Base-Backbone interact. energy: -1.141 local terms energy: -377.219361 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -108.513 Dist. restrs. and SS energy: 36.317 (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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1056.108491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.108491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.625608 (E_RNA) where: Base-Base interactions energy: -752.106 where: short stacking energy: -308.879 Base-Backbone interact. energy: 1.910 local terms energy: -351.429574 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -89.447 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -99.982 Dist. restrs. and SS energy: 45.517 (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: 118 Temperature: 0.900000 Total energy: -1625.285784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.285784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.626175 (E_RNA) where: Base-Base interactions energy: -1150.353 where: short stacking energy: -472.942 Base-Backbone interact. energy: 0.278 local terms energy: -512.551125 where: bonds (distance) C4'-P energy: -91.758 bonds (distance) P-C4' energy: -88.136 flat angles C4'-P-C4' energy: -96.852 flat angles P-C4'-P energy: -78.303 tors. eta vs tors. theta energy: -157.502 Dist. restrs. and SS energy: 37.340 (S_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: 118 Temperature: 0.950000 Total energy: -1575.807569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.807569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.508045 (E_RNA) where: Base-Base interactions energy: -1118.487 where: short stacking energy: -460.308 Base-Backbone interact. energy: -0.886 local terms energy: -489.135136 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -105.423 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -151.664 Dist. restrs. and SS energy: 32.700 (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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1510.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.638295 (E_RNA) where: Base-Base interactions energy: -1096.881 where: short stacking energy: -450.017 Base-Backbone interact. energy: -2.363 local terms energy: -448.394117 where: bonds (distance) C4'-P energy: -77.832 bonds (distance) P-C4' energy: -78.434 flat angles C4'-P-C4' energy: -92.435 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -141.571 Dist. restrs. and SS energy: 36.968 (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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1484.227826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.451379 (E_RNA) where: Base-Base interactions energy: -1051.826 where: short stacking energy: -418.292 Base-Backbone interact. energy: 1.805 local terms energy: -470.430894 where: bonds (distance) C4'-P energy: -78.952 bonds (distance) P-C4' energy: -87.175 flat angles C4'-P-C4' energy: -96.081 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -142.279 Dist. restrs. and SS energy: 36.224 (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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1447.053582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.053582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.302448 (E_RNA) where: Base-Base interactions energy: -1047.173 where: short stacking energy: -432.156 Base-Backbone interact. energy: -0.248 local terms energy: -433.882100 where: bonds (distance) C4'-P energy: -80.529 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -77.785 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -140.609 Dist. restrs. and SS energy: 34.249 (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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1370.904817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.904817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.917232 (E_RNA) where: Base-Base interactions energy: -976.097 where: short stacking energy: -396.826 Base-Backbone interact. energy: -0.554 local terms energy: -429.265964 where: bonds (distance) C4'-P energy: -79.433 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -92.193 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -128.285 Dist. restrs. and SS energy: 35.012 (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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1264.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.291866 (E_RNA) where: Base-Base interactions energy: -923.609 where: short stacking energy: -380.121 Base-Backbone interact. energy: 0.079 local terms energy: -376.761449 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -90.528 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -115.938 Dist. restrs. and SS energy: 35.517 (S_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: 118 Temperature: 1.250000 Total energy: -1224.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.847938 (E_RNA) where: Base-Base interactions energy: -839.515 where: short stacking energy: -344.694 Base-Backbone interact. energy: 1.422 local terms energy: -433.755573 where: bonds (distance) C4'-P energy: -90.260 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -87.777 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -128.272 Dist. restrs. and SS energy: 47.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1104.112132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.112132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.239692 (E_RNA) where: Base-Base interactions energy: -779.996 where: short stacking energy: -328.407 Base-Backbone interact. energy: 0.446 local terms energy: -362.689250 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 38.128 (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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -976.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.019052 (E_RNA) where: Base-Base interactions energy: -716.229 where: short stacking energy: -304.068 Base-Backbone interact. energy: -0.320 local terms energy: -304.469789 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -74.162 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -85.710 Dist. restrs. and SS energy: 44.497 (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: 119 Temperature: 0.900000 Total energy: -1617.630045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.630045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.245280 (E_RNA) where: Base-Base interactions energy: -1133.818 where: short stacking energy: -479.616 Base-Backbone interact. energy: -0.666 local terms energy: -521.761373 where: bonds (distance) C4'-P energy: -92.425 bonds (distance) P-C4' energy: -100.274 flat angles C4'-P-C4' energy: -97.713 flat angles P-C4'-P energy: -76.913 tors. eta vs tors. theta energy: -154.436 Dist. restrs. and SS energy: 38.615 (S_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: 119 Temperature: 0.950000 Total energy: -1567.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.410883 (E_RNA) where: Base-Base interactions energy: -1107.300 where: short stacking energy: -445.327 Base-Backbone interact. energy: 1.517 local terms energy: -494.628317 where: bonds (distance) C4'-P energy: -81.598 bonds (distance) P-C4' energy: -81.469 flat angles C4'-P-C4' energy: -103.991 flat angles P-C4'-P energy: -80.285 tors. eta vs tors. theta energy: -147.286 Dist. restrs. and SS energy: 32.905 (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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1504.633534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.633534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.726250 (E_RNA) where: Base-Base interactions energy: -1095.745 where: short stacking energy: -448.830 Base-Backbone interact. energy: -0.266 local terms energy: -442.715006 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -85.363 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -135.425 Dist. restrs. and SS energy: 34.093 (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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1466.440892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.440892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.946569 (E_RNA) where: Base-Base interactions energy: -1032.570 where: short stacking energy: -422.543 Base-Backbone interact. energy: 0.729 local terms energy: -462.104700 where: bonds (distance) C4'-P energy: -68.450 bonds (distance) P-C4' energy: -90.604 flat angles C4'-P-C4' energy: -94.377 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -142.299 Dist. restrs. and SS energy: 27.506 (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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1439.830709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.830709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.460248 (E_RNA) where: Base-Base interactions energy: -1025.286 where: short stacking energy: -436.513 Base-Backbone interact. energy: -0.430 local terms energy: -445.744666 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -92.089 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -148.594 Dist. restrs. and SS energy: 31.630 (S_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: 119 Temperature: 1.150000 Total energy: -1377.184592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.520527 (E_RNA) where: Base-Base interactions energy: -976.434 where: short stacking energy: -417.683 Base-Backbone interact. energy: -0.894 local terms energy: -438.192779 where: bonds (distance) C4'-P energy: -69.782 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -151.126 Dist. restrs. and SS energy: 38.336 (S_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: 119 Temperature: 1.200000 Total energy: -1289.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.005535 (E_RNA) where: Base-Base interactions energy: -909.560 where: short stacking energy: -388.839 Base-Backbone interact. energy: -1.550 local terms energy: -414.895673 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -83.825 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -127.173 Dist. restrs. and SS energy: 36.521 (S_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: 119 Temperature: 1.250000 Total energy: -1214.126458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.126458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.759970 (E_RNA) where: Base-Base interactions energy: -864.428 where: short stacking energy: -374.859 Base-Backbone interact. energy: -0.950 local terms energy: -397.382379 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -76.131 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -121.254 Dist. restrs. and SS energy: 48.634 (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: 119 Temperature: 1.300000 Total energy: -1103.592636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.592636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.861089 (E_RNA) where: Base-Base interactions energy: -778.469 where: short stacking energy: -326.598 Base-Backbone interact. energy: 0.616 local terms energy: -371.007882 where: bonds (distance) C4'-P energy: -72.318 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -73.834 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -98.546 Dist. restrs. and SS energy: 45.268 (S_DIST_RNA) chem. 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: -1003.672059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.672059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.013246 (E_RNA) where: Base-Base interactions energy: -706.767 where: short stacking energy: -300.737 Base-Backbone interact. energy: 1.089 local terms energy: -353.335387 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -90.853 Dist. restrs. and SS energy: 55.341 (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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1621.225867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.225867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.818650 (E_RNA) where: Base-Base interactions energy: -1150.588 where: short stacking energy: -485.330 Base-Backbone interact. energy: -0.940 local terms energy: -511.290768 where: bonds (distance) C4'-P energy: -89.745 bonds (distance) P-C4' energy: -84.174 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -74.903 tors. eta vs tors. theta energy: -160.384 Dist. restrs. and SS energy: 41.593 (S_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: 120 Temperature: 0.950000 Total energy: -1592.486177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.486177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.452686 (E_RNA) where: Base-Base interactions energy: -1113.328 where: short stacking energy: -475.297 Base-Backbone interact. energy: -1.036 local terms energy: -507.088474 where: bonds (distance) C4'-P energy: -78.495 bonds (distance) P-C4' energy: -92.378 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -76.325 tors. eta vs tors. theta energy: -158.666 Dist. restrs. and SS energy: 28.967 (S_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: -1528.431656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.685226 (E_RNA) where: Base-Base interactions energy: -1087.426 where: short stacking energy: -435.216 Base-Backbone interact. energy: 5.085 local terms energy: -477.343853 where: bonds (distance) C4'-P energy: -89.037 bonds (distance) P-C4' energy: -79.178 flat angles C4'-P-C4' energy: -97.988 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -143.737 Dist. restrs. and SS energy: 31.254 (S_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: 120 Temperature: 1.050000 Total energy: -1440.909099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.909099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.451545 (E_RNA) where: Base-Base interactions energy: -1019.906 where: short stacking energy: -438.632 Base-Backbone interact. energy: 0.324 local terms energy: -455.869902 where: bonds (distance) C4'-P energy: -84.056 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -143.345 Dist. restrs. and SS energy: 34.542 (S_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: 120 Temperature: 1.100000 Total energy: -1418.246896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.246896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.354683 (E_RNA) where: Base-Base interactions energy: -1002.249 where: short stacking energy: -438.984 Base-Backbone interact. energy: -2.122 local terms energy: -450.983942 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -77.287 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -143.078 Dist. restrs. and SS energy: 37.108 (S_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: -1381.955654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.955654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.039099 (E_RNA) where: Base-Base interactions energy: -984.211 where: short stacking energy: -398.783 Base-Backbone interact. energy: -1.757 local terms energy: -429.071431 where: bonds (distance) C4'-P energy: -78.811 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -61.480 tors. eta vs tors. theta energy: -136.110 Dist. restrs. and SS energy: 33.083 (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: 120 Temperature: 1.200000 Total energy: -1306.065199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.065199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.189561 (E_RNA) where: Base-Base interactions energy: -909.021 where: short stacking energy: -385.917 Base-Backbone interact. energy: 1.399 local terms energy: -434.567972 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -88.339 flat angles C4'-P-C4' energy: -89.338 flat angles P-C4'-P energy: -61.306 tors. eta vs tors. theta energy: -131.650 Dist. restrs. and SS energy: 36.124 (S_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: 120 Temperature: 1.250000 Total energy: -1214.386214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.386214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.160514 (E_RNA) where: Base-Base interactions energy: -863.008 where: short stacking energy: -365.268 Base-Backbone interact. energy: 3.084 local terms energy: -397.236431 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -63.898 tors. eta vs tors. theta energy: -120.786 Dist. restrs. and SS energy: 42.774 (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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1090.468777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.468777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.068424 (E_RNA) where: Base-Base interactions energy: -769.374 where: short stacking energy: -311.156 Base-Backbone interact. energy: 14.038 local terms energy: -378.732558 where: bonds (distance) C4'-P energy: -83.427 bonds (distance) P-C4' energy: -68.928 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -99.744 Dist. restrs. and SS energy: 43.600 (S_DIST_RNA) chem. 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: -1009.071766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.071766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.470064 (E_RNA) where: Base-Base interactions energy: -687.253 where: short stacking energy: -260.727 Base-Backbone interact. energy: 3.181 local terms energy: -369.398068 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -81.029 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 44.398 (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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1613.722680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.722680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.799070 (E_RNA) where: Base-Base interactions energy: -1149.411 where: short stacking energy: -461.534 Base-Backbone interact. energy: -0.424 local terms energy: -502.963903 where: bonds (distance) C4'-P energy: -87.135 bonds (distance) P-C4' energy: -83.838 flat angles C4'-P-C4' energy: -96.456 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -160.861 Dist. restrs. and SS energy: 39.076 (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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1571.742435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.742435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.031424 (E_RNA) where: Base-Base interactions energy: -1109.915 where: short stacking energy: -474.388 Base-Backbone interact. energy: 0.244 local terms energy: -494.359975 where: bonds (distance) C4'-P energy: -79.379 bonds (distance) P-C4' energy: -88.686 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -160.221 Dist. restrs. and SS energy: 32.289 (S_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: -1535.507473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.507473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.407898 (E_RNA) where: Base-Base interactions energy: -1086.174 where: short stacking energy: -443.751 Base-Backbone interact. energy: -0.397 local terms energy: -476.837188 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -84.011 flat angles C4'-P-C4' energy: -97.316 flat angles P-C4'-P energy: -68.860 tors. eta vs tors. theta energy: -139.662 Dist. restrs. and SS energy: 27.900 (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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1459.273115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.273115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.556669 (E_RNA) where: Base-Base interactions energy: -1047.946 where: short stacking energy: -435.078 Base-Backbone interact. energy: -1.207 local terms energy: -439.403857 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -81.420 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -142.872 Dist. restrs. and SS energy: 29.284 (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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1418.154221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.154221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.086678 (E_RNA) where: Base-Base interactions energy: -1019.182 where: short stacking energy: -433.249 Base-Backbone interact. energy: 2.636 local terms energy: -438.540556 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -77.230 flat angles C4'-P-C4' energy: -94.448 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -136.213 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1373.416197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.416197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.451613 (E_RNA) where: Base-Base interactions energy: -993.240 where: short stacking energy: -404.471 Base-Backbone interact. energy: 0.933 local terms energy: -414.145288 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -84.553 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -133.161 Dist. restrs. and SS energy: 33.035 (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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1273.592567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.592567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.417749 (E_RNA) where: Base-Base interactions energy: -921.987 where: short stacking energy: -375.937 Base-Backbone interact. energy: 1.219 local terms energy: -397.650037 where: bonds (distance) C4'-P energy: -70.132 bonds (distance) P-C4' energy: -87.175 flat angles C4'-P-C4' energy: -76.359 flat angles P-C4'-P energy: -45.797 tors. eta vs tors. theta energy: -118.186 Dist. restrs. and SS energy: 44.825 (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: 121 Temperature: 1.250000 Total energy: -1205.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.859215 (E_RNA) where: Base-Base interactions energy: -876.656 where: short stacking energy: -357.195 Base-Backbone interact. energy: 0.985 local terms energy: -374.188958 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -119.031 Dist. restrs. and SS energy: 44.739 (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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1145.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.029328 (E_RNA) where: Base-Base interactions energy: -808.052 where: short stacking energy: -334.561 Base-Backbone interact. energy: -0.849 local terms energy: -383.128703 where: bonds (distance) C4'-P energy: -62.310 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -91.198 flat angles P-C4'-P energy: -52.781 tors. eta vs tors. theta energy: -121.003 Dist. restrs. and SS energy: 46.657 (S_DIST_RNA) chem. 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: -1055.620700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.995296 (E_RNA) where: Base-Base interactions energy: -722.961 where: short stacking energy: -296.314 Base-Backbone interact. energy: -1.205 local terms energy: -379.828840 where: bonds (distance) C4'-P energy: -77.185 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -82.742 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -92.969 Dist. restrs. and SS energy: 48.375 (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: 122 Temperature: 0.900000 Total energy: -1644.379107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.570077 (E_RNA) where: Base-Base interactions energy: -1170.039 where: short stacking energy: -481.204 Base-Backbone interact. energy: -1.215 local terms energy: -515.316656 where: bonds (distance) C4'-P energy: -95.938 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -104.405 flat angles P-C4'-P energy: -71.074 tors. eta vs tors. theta energy: -162.966 Dist. restrs. and SS energy: 42.191 (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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1581.635293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.635293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.900713 (E_RNA) where: Base-Base interactions energy: -1121.884 where: short stacking energy: -462.637 Base-Backbone interact. energy: 1.429 local terms energy: -497.445454 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -93.199 flat angles C4'-P-C4' energy: -96.659 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -157.729 Dist. restrs. and SS energy: 36.265 (S_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: -1538.186534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.186534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.057197 (E_RNA) where: Base-Base interactions energy: -1089.727 where: short stacking energy: -435.478 Base-Backbone interact. energy: 1.264 local terms energy: -476.594594 where: bonds (distance) C4'-P energy: -82.638 bonds (distance) P-C4' energy: -86.616 flat angles C4'-P-C4' energy: -99.448 flat angles P-C4'-P energy: -68.508 tors. eta vs tors. theta energy: -139.384 Dist. restrs. and SS energy: 26.871 (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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1482.977633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.977633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.148099 (E_RNA) where: Base-Base interactions energy: -1060.590 where: short stacking energy: -445.842 Base-Backbone interact. energy: -0.911 local terms energy: -450.647278 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -86.328 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -137.119 Dist. restrs. and SS energy: 29.170 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1406.913948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.913948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.001125 (E_RNA) where: Base-Base interactions energy: -990.851 where: short stacking energy: -399.147 Base-Backbone interact. energy: -0.437 local terms energy: -449.713369 where: bonds (distance) C4'-P energy: -79.792 bonds (distance) P-C4' energy: -83.780 flat angles C4'-P-C4' energy: -93.111 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -139.551 Dist. restrs. and SS energy: 34.087 (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: 122 Temperature: 1.150000 Total energy: -1377.422758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.422758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.795928 (E_RNA) where: Base-Base interactions energy: -982.229 where: short stacking energy: -401.285 Base-Backbone interact. energy: -0.308 local terms energy: -433.259342 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -80.800 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -131.130 Dist. restrs. and SS energy: 38.373 (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: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1296.376578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.716622 (E_RNA) where: Base-Base interactions energy: -920.556 where: short stacking energy: -374.798 Base-Backbone interact. energy: 5.569 local terms energy: -420.729420 where: bonds (distance) C4'-P energy: -82.738 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 39.340 (S_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: 122 Temperature: 1.250000 Total energy: -1218.408732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.408732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.490574 (E_RNA) where: Base-Base interactions energy: -839.988 where: short stacking energy: -347.250 Base-Backbone interact. energy: 7.961 local terms energy: -428.463968 where: bonds (distance) C4'-P energy: -86.989 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -66.985 tors. eta vs tors. theta energy: -114.120 Dist. restrs. and SS energy: 42.082 (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: 122 Temperature: 1.300000 Total energy: -1177.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.312505 (E_RNA) where: Base-Base interactions energy: -843.627 where: short stacking energy: -355.210 Base-Backbone interact. energy: -1.127 local terms energy: -376.558546 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -63.799 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -112.265 Dist. restrs. and SS energy: 43.663 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1045.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.745431 (E_RNA) where: Base-Base interactions energy: -733.106 where: short stacking energy: -302.667 Base-Backbone interact. energy: 1.342 local terms energy: -362.981827 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -89.099 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 49.678 (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: 123 Temperature: 0.900000 Total energy: -1636.600554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.622024 (E_RNA) where: Base-Base interactions energy: -1152.853 where: short stacking energy: -485.056 Base-Backbone interact. energy: -0.097 local terms energy: -527.672902 where: bonds (distance) C4'-P energy: -90.107 bonds (distance) P-C4' energy: -91.473 flat angles C4'-P-C4' energy: -106.964 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -163.579 Dist. restrs. and SS energy: 44.021 (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: 123 Temperature: 0.950000 Total energy: -1601.531171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.531171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.057242 (E_RNA) where: Base-Base interactions energy: -1115.019 where: short stacking energy: -467.302 Base-Backbone interact. energy: -0.641 local terms energy: -514.397296 where: bonds (distance) C4'-P energy: -94.256 bonds (distance) P-C4' energy: -88.255 flat angles C4'-P-C4' energy: -99.380 flat angles P-C4'-P energy: -71.740 tors. eta vs tors. theta energy: -160.766 Dist. restrs. and SS energy: 28.526 (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: 123 Temperature: 1.000000 Total energy: -1523.434613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.434613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.866568 (E_RNA) where: Base-Base interactions energy: -1081.229 where: short stacking energy: -454.179 Base-Backbone interact. energy: -3.445 local terms energy: -472.192509 where: bonds (distance) C4'-P energy: -92.396 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -149.125 Dist. restrs. and SS energy: 33.432 (S_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: 123 Temperature: 1.050000 Total energy: -1468.716270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.716270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.522197 (E_RNA) where: Base-Base interactions energy: -1037.335 where: short stacking energy: -422.145 Base-Backbone interact. energy: 0.674 local terms energy: -468.860981 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -93.365 flat angles C4'-P-C4' energy: -93.450 flat angles P-C4'-P energy: -66.048 tors. eta vs tors. theta energy: -140.372 Dist. restrs. and SS energy: 36.806 (S_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: 123 Temperature: 1.100000 Total energy: -1408.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.599935 (E_RNA) where: Base-Base interactions energy: -980.342 where: short stacking energy: -402.469 Base-Backbone interact. energy: 0.566 local terms energy: -467.824178 where: bonds (distance) C4'-P energy: -86.899 bonds (distance) P-C4' energy: -83.828 flat angles C4'-P-C4' energy: -94.647 flat angles P-C4'-P energy: -66.530 tors. eta vs tors. theta energy: -135.919 Dist. restrs. and SS energy: 39.007 (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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1405.434337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.434337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.809940 (E_RNA) where: Base-Base interactions energy: -1009.536 where: short stacking energy: -408.586 Base-Backbone interact. energy: -0.107 local terms energy: -427.167526 where: bonds (distance) C4'-P energy: -71.441 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -140.334 Dist. restrs. and SS energy: 31.376 (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: 123 Temperature: 1.200000 Total energy: -1265.651845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.651845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.334378 (E_RNA) where: Base-Base interactions energy: -896.291 where: short stacking energy: -366.229 Base-Backbone interact. energy: 1.402 local terms energy: -408.444635 where: bonds (distance) C4'-P energy: -88.137 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -86.971 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -112.742 Dist. restrs. and SS energy: 37.683 (S_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: 123 Temperature: 1.250000 Total energy: -1219.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.198433 (E_RNA) where: Base-Base interactions energy: -859.720 where: short stacking energy: -384.220 Base-Backbone interact. energy: -0.698 local terms energy: -400.780094 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -71.778 flat angles C4'-P-C4' energy: -91.292 flat angles P-C4'-P energy: -56.444 tors. eta vs tors. theta energy: -115.076 Dist. restrs. and SS energy: 41.560 (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: 123 Temperature: 1.300000 Total energy: -1161.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.145461 (E_RNA) where: Base-Base interactions energy: -818.159 where: short stacking energy: -352.712 Base-Backbone interact. energy: -0.654 local terms energy: -386.332861 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -70.759 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -55.403 tors. eta vs tors. theta energy: -119.239 Dist. restrs. and SS energy: 43.589 (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: 123 Temperature: 1.350000 Total energy: -1009.078232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.078232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.162100 (E_RNA) where: Base-Base interactions energy: -688.250 where: short stacking energy: -285.229 Base-Backbone interact. energy: 4.127 local terms energy: -369.038327 where: bonds (distance) C4'-P energy: -81.956 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -92.444 Dist. restrs. and SS energy: 44.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1644.598978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.598978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.281564 (E_RNA) where: Base-Base interactions energy: -1168.612 where: short stacking energy: -478.491 Base-Backbone interact. energy: -1.606 local terms energy: -515.063545 where: bonds (distance) C4'-P energy: -93.434 bonds (distance) P-C4' energy: -84.045 flat angles C4'-P-C4' energy: -103.215 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -159.062 Dist. restrs. and SS energy: 40.683 (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: 124 Temperature: 0.950000 Total energy: -1582.436097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.436097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.999129 (E_RNA) where: Base-Base interactions energy: -1129.054 where: short stacking energy: -472.718 Base-Backbone interact. energy: -1.435 local terms energy: -484.509502 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -81.954 flat angles C4'-P-C4' energy: -102.501 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -156.927 Dist. restrs. and SS energy: 32.563 (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: 124 Temperature: 1.000000 Total energy: -1526.999112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.999112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.664874 (E_RNA) where: Base-Base interactions energy: -1063.279 where: short stacking energy: -449.599 Base-Backbone interact. energy: -1.147 local terms energy: -490.238844 where: bonds (distance) C4'-P energy: -88.212 bonds (distance) P-C4' energy: -86.228 flat angles C4'-P-C4' energy: -92.051 flat angles P-C4'-P energy: -73.729 tors. eta vs tors. theta energy: -150.018 Dist. restrs. and SS energy: 27.666 (S_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: 124 Temperature: 1.050000 Total energy: -1488.879344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.879344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.865649 (E_RNA) where: Base-Base interactions energy: -1042.194 where: short stacking energy: -448.562 Base-Backbone interact. energy: 0.257 local terms energy: -485.928040 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -96.882 flat angles C4'-P-C4' energy: -102.097 flat angles P-C4'-P energy: -67.324 tors. eta vs tors. theta energy: -148.166 Dist. restrs. and SS energy: 38.986 (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: 124 Temperature: 1.100000 Total energy: -1420.036158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.036158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.669568 (E_RNA) where: Base-Base interactions energy: -1005.026 where: short stacking energy: -430.556 Base-Backbone interact. energy: -2.008 local terms energy: -450.636436 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -99.103 flat angles P-C4'-P energy: -65.540 tors. eta vs tors. theta energy: -138.882 Dist. restrs. and SS energy: 37.633 (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: 124 Temperature: 1.150000 Total energy: -1405.827390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.827390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.721772 (E_RNA) where: Base-Base interactions energy: -994.298 where: short stacking energy: -412.406 Base-Backbone interact. energy: -1.507 local terms energy: -442.916903 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -80.247 flat angles C4'-P-C4' energy: -90.159 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -141.394 Dist. restrs. and SS energy: 32.894 (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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1234.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.719091 (E_RNA) where: Base-Base interactions energy: -870.108 where: short stacking energy: -357.355 Base-Backbone interact. energy: -1.447 local terms energy: -401.164383 where: bonds (distance) C4'-P energy: -72.858 bonds (distance) P-C4' energy: -81.882 flat angles C4'-P-C4' energy: -85.505 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -110.524 Dist. restrs. and SS energy: 38.203 (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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1209.881433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.881433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.799053 (E_RNA) where: Base-Base interactions energy: -872.310 where: short stacking energy: -358.247 Base-Backbone interact. energy: -0.085 local terms energy: -384.403874 where: bonds (distance) C4'-P energy: -88.926 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -86.673 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 46.918 (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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1175.325211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.325211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.276785 (E_RNA) where: Base-Base interactions energy: -849.313 where: short stacking energy: -345.247 Base-Backbone interact. energy: 9.042 local terms energy: -384.006130 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -116.535 Dist. restrs. and SS energy: 48.952 (S_DIST_RNA) chem. 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: -1020.915620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.789964 (E_RNA) where: Base-Base interactions energy: -712.732 where: short stacking energy: -287.716 Base-Backbone interact. energy: 2.793 local terms energy: -351.850901 where: bonds (distance) C4'-P energy: -68.912 bonds (distance) P-C4' energy: -80.104 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -87.440 Dist. restrs. and SS energy: 40.874 (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: 125 Temperature: 0.900000 Total energy: -1626.233309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.233309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.968135 (E_RNA) where: Base-Base interactions energy: -1144.168 where: short stacking energy: -469.694 Base-Backbone interact. energy: -1.668 local terms energy: -521.132415 where: bonds (distance) C4'-P energy: -99.370 bonds (distance) P-C4' energy: -84.343 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -158.242 Dist. restrs. and SS energy: 40.735 (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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1600.338823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.338823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.276839 (E_RNA) where: Base-Base interactions energy: -1138.736 where: short stacking energy: -482.598 Base-Backbone interact. energy: -1.574 local terms energy: -487.967210 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -83.619 flat angles C4'-P-C4' energy: -101.497 flat angles P-C4'-P energy: -66.366 tors. eta vs tors. theta energy: -160.080 Dist. restrs. and SS energy: 27.938 (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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1534.243801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.243801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.409542 (E_RNA) where: Base-Base interactions energy: -1070.580 where: short stacking energy: -441.764 Base-Backbone interact. energy: -1.105 local terms energy: -496.724867 where: bonds (distance) C4'-P energy: -92.677 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -101.441 flat angles P-C4'-P energy: -63.632 tors. eta vs tors. theta energy: -151.344 Dist. restrs. and SS energy: 34.166 (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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1474.986273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.986273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.780687 (E_RNA) where: Base-Base interactions energy: -1043.668 where: short stacking energy: -425.790 Base-Backbone interact. energy: -1.385 local terms energy: -468.728160 where: bonds (distance) C4'-P energy: -80.782 bonds (distance) P-C4' energy: -79.880 flat angles C4'-P-C4' energy: -102.668 flat angles P-C4'-P energy: -67.323 tors. eta vs tors. theta energy: -138.075 Dist. restrs. and SS energy: 38.794 (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: 125 Temperature: 1.100000 Total energy: -1419.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.346009 (E_RNA) where: Base-Base interactions energy: -986.962 where: short stacking energy: -409.413 Base-Backbone interact. energy: -0.617 local terms energy: -475.766816 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -78.973 flat angles C4'-P-C4' energy: -94.168 flat angles P-C4'-P energy: -72.914 tors. eta vs tors. theta energy: -136.329 Dist. restrs. and SS energy: 44.233 (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: 125 Temperature: 1.150000 Total energy: -1374.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.375025 (E_RNA) where: Base-Base interactions energy: -955.733 where: short stacking energy: -367.478 Base-Backbone interact. energy: -1.606 local terms energy: -451.035843 where: bonds (distance) C4'-P energy: -86.804 bonds (distance) P-C4' energy: -90.115 flat angles C4'-P-C4' energy: -83.676 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -127.073 Dist. restrs. and SS energy: 33.770 (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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1256.691151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.691151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.410875 (E_RNA) where: Base-Base interactions energy: -905.834 where: short stacking energy: -363.703 Base-Backbone interact. energy: 0.198 local terms energy: -396.775602 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -81.848 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -118.388 Dist. restrs. and SS energy: 45.720 (S_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: 125 Temperature: 1.250000 Total energy: -1264.966056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.909723 (E_RNA) where: Base-Base interactions energy: -885.758 where: short stacking energy: -377.707 Base-Backbone interact. energy: -2.020 local terms energy: -421.131051 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -80.931 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -119.796 Dist. restrs. and SS energy: 43.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1227.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.230853 (E_RNA) where: Base-Base interactions energy: -852.919 where: short stacking energy: -374.116 Base-Backbone interact. energy: 0.069 local terms energy: -421.380736 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -88.290 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -124.012 Dist. restrs. and SS energy: 46.601 (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: 125 Temperature: 1.350000 Total energy: -1017.522670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.522670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.185952 (E_RNA) where: Base-Base interactions energy: -693.732 where: short stacking energy: -281.861 Base-Backbone interact. energy: 1.116 local terms energy: -373.569267 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 48.663 (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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1611.443540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.443540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.141070 (E_RNA) where: Base-Base interactions energy: -1147.307 where: short stacking energy: -482.428 Base-Backbone interact. energy: -1.402 local terms energy: -502.431960 where: bonds (distance) C4'-P energy: -79.281 bonds (distance) P-C4' energy: -97.369 flat angles C4'-P-C4' energy: -94.329 flat angles P-C4'-P energy: -75.657 tors. eta vs tors. theta energy: -155.796 Dist. restrs. and SS energy: 39.698 (S_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: 126 Temperature: 0.950000 Total energy: -1609.394571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.394571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.438106 (E_RNA) where: Base-Base interactions energy: -1119.505 where: short stacking energy: -480.031 Base-Backbone interact. energy: -0.323 local terms energy: -519.610283 where: bonds (distance) C4'-P energy: -82.298 bonds (distance) P-C4' energy: -87.995 flat angles C4'-P-C4' energy: -109.118 flat angles P-C4'-P energy: -74.226 tors. eta vs tors. theta energy: -165.974 Dist. restrs. and SS energy: 30.044 (S_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: 126 Temperature: 1.000000 Total energy: -1532.595447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.595447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.348613 (E_RNA) where: Base-Base interactions energy: -1086.136 where: short stacking energy: -449.637 Base-Backbone interact. energy: 0.331 local terms energy: -478.543366 where: bonds (distance) C4'-P energy: -87.921 bonds (distance) P-C4' energy: -90.166 flat angles C4'-P-C4' energy: -93.894 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -146.332 Dist. restrs. and SS energy: 31.753 (S_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: 126 Temperature: 1.050000 Total energy: -1476.222096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.222096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.307176 (E_RNA) where: Base-Base interactions energy: -1046.650 where: short stacking energy: -449.552 Base-Backbone interact. energy: -0.745 local terms energy: -469.911923 where: bonds (distance) C4'-P energy: -72.022 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -97.677 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -139.492 Dist. restrs. and SS energy: 41.085 (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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1434.219417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.219417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.466100 (E_RNA) where: Base-Base interactions energy: -1035.084 where: short stacking energy: -424.271 Base-Backbone interact. energy: 1.099 local terms energy: -432.480746 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -86.067 flat angles P-C4'-P energy: -62.772 tors. eta vs tors. theta energy: -140.124 Dist. restrs. and SS energy: 32.247 (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: 126 Temperature: 1.150000 Total energy: -1381.782937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.782937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.252100 (E_RNA) where: Base-Base interactions energy: -1005.877 where: short stacking energy: -401.426 Base-Backbone interact. energy: 1.649 local terms energy: -421.024116 where: bonds (distance) C4'-P energy: -69.443 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -94.902 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -133.427 Dist. restrs. and SS energy: 43.469 (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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1281.684569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.684569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.438782 (E_RNA) where: Base-Base interactions energy: -888.177 where: short stacking energy: -366.370 Base-Backbone interact. energy: 2.513 local terms energy: -438.773987 where: bonds (distance) C4'-P energy: -82.751 bonds (distance) P-C4' energy: -75.543 flat angles C4'-P-C4' energy: -101.708 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -126.598 Dist. restrs. and SS energy: 42.754 (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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1260.728191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.728191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.928217 (E_RNA) where: Base-Base interactions energy: -886.764 where: short stacking energy: -369.910 Base-Backbone interact. energy: -0.643 local terms energy: -408.521131 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -75.721 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -120.068 Dist. restrs. and SS energy: 35.200 (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: 126 Temperature: 1.300000 Total energy: -1184.939934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.939934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.320548 (E_RNA) where: Base-Base interactions energy: -835.334 where: short stacking energy: -342.272 Base-Backbone interact. energy: 2.099 local terms energy: -400.084820 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -85.542 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -116.501 Dist. restrs. and SS energy: 48.381 (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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -989.237866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.237866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.184333 (E_RNA) where: Base-Base interactions energy: -682.284 where: short stacking energy: -286.139 Base-Backbone interact. energy: 0.186 local terms energy: -359.086458 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -73.046 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -96.356 Dist. restrs. and SS energy: 51.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1616.072022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.072022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.617273 (E_RNA) where: Base-Base interactions energy: -1142.832 where: short stacking energy: -473.799 Base-Backbone interact. energy: -0.761 local terms energy: -514.023950 where: bonds (distance) C4'-P energy: -91.581 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -106.592 flat angles P-C4'-P energy: -72.091 tors. eta vs tors. theta energy: -157.072 Dist. restrs. and SS energy: 41.545 (S_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: 127 Temperature: 0.950000 Total energy: -1600.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.285678 (E_RNA) where: Base-Base interactions energy: -1129.947 where: short stacking energy: -488.109 Base-Backbone interact. energy: -3.155 local terms energy: -497.184363 where: bonds (distance) C4'-P energy: -75.012 bonds (distance) P-C4' energy: -77.972 flat angles C4'-P-C4' energy: -109.613 flat angles P-C4'-P energy: -70.901 tors. eta vs tors. theta energy: -163.686 Dist. restrs. and SS energy: 29.756 (S_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: 127 Temperature: 1.000000 Total energy: -1514.240106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.240106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.298976 (E_RNA) where: Base-Base interactions energy: -1067.135 where: short stacking energy: -454.981 Base-Backbone interact. energy: -0.523 local terms energy: -476.641509 where: bonds (distance) C4'-P energy: -80.518 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -96.252 flat angles P-C4'-P energy: -71.079 tors. eta vs tors. theta energy: -146.473 Dist. restrs. and SS energy: 30.059 (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: 127 Temperature: 1.050000 Total energy: -1476.293278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.293278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.681917 (E_RNA) where: Base-Base interactions energy: -1057.275 where: short stacking energy: -436.117 Base-Backbone interact. energy: -0.436 local terms energy: -458.970322 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -82.265 flat angles C4'-P-C4' energy: -90.804 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -139.282 Dist. restrs. and SS energy: 40.389 (S_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: 127 Temperature: 1.100000 Total energy: -1437.264483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.264483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.564184 (E_RNA) where: Base-Base interactions energy: -1043.398 where: short stacking energy: -430.156 Base-Backbone interact. energy: 1.686 local terms energy: -432.852461 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -145.453 Dist. restrs. and SS energy: 37.300 (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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1338.810484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.810484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.195111 (E_RNA) where: Base-Base interactions energy: -931.593 where: short stacking energy: -387.707 Base-Backbone interact. energy: -1.408 local terms energy: -450.193764 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -89.240 flat angles C4'-P-C4' energy: -96.648 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -133.203 Dist. restrs. and SS energy: 44.385 (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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1342.163239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.163239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.038193 (E_RNA) where: Base-Base interactions energy: -952.043 where: short stacking energy: -390.730 Base-Backbone interact. energy: 0.834 local terms energy: -430.828792 where: bonds (distance) C4'-P energy: -78.296 bonds (distance) P-C4' energy: -67.845 flat angles C4'-P-C4' energy: -98.481 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -132.616 Dist. restrs. and SS energy: 39.875 (S_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: 127 Temperature: 1.250000 Total energy: -1235.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.963260 (E_RNA) where: Base-Base interactions energy: -864.951 where: short stacking energy: -361.962 Base-Backbone interact. energy: 4.655 local terms energy: -420.667238 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -76.965 flat angles P-C4'-P energy: -60.331 tors. eta vs tors. theta energy: -124.572 Dist. restrs. and SS energy: 45.041 (S_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: 127 Temperature: 1.300000 Total energy: -1254.984212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.984212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.623233 (E_RNA) where: Base-Base interactions energy: -880.801 where: short stacking energy: -377.811 Base-Backbone interact. energy: -2.963 local terms energy: -407.859173 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -75.948 flat angles C4'-P-C4' energy: -90.044 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -123.128 Dist. restrs. and SS energy: 36.639 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1000.314975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.314975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.840633 (E_RNA) where: Base-Base interactions energy: -727.972 where: short stacking energy: -295.178 Base-Backbone interact. energy: 1.836 local terms energy: -332.704207 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -89.666 Dist. restrs. and SS energy: 58.526 (S_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: 128 Temperature: 0.900000 Total energy: -1620.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.222550 (E_RNA) where: Base-Base interactions energy: -1145.700 where: short stacking energy: -493.228 Base-Backbone interact. energy: -3.042 local terms energy: -501.481130 where: bonds (distance) C4'-P energy: -75.407 bonds (distance) P-C4' energy: -87.579 flat angles C4'-P-C4' energy: -99.852 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -165.175 Dist. restrs. and SS energy: 29.619 (S_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: 128 Temperature: 0.950000 Total energy: -1616.869889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.869889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.504499 (E_RNA) where: Base-Base interactions energy: -1148.970 where: short stacking energy: -477.491 Base-Backbone interact. energy: -1.579 local terms energy: -505.955382 where: bonds (distance) C4'-P energy: -80.291 bonds (distance) P-C4' energy: -85.659 flat angles C4'-P-C4' energy: -107.482 flat angles P-C4'-P energy: -75.013 tors. eta vs tors. theta energy: -157.511 Dist. restrs. and SS energy: 39.635 (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: 128 Temperature: 1.000000 Total energy: -1517.145562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.145562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.493040 (E_RNA) where: Base-Base interactions energy: -1072.039 where: short stacking energy: -441.511 Base-Backbone interact. energy: -1.398 local terms energy: -477.056492 where: bonds (distance) C4'-P energy: -85.889 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -94.295 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -149.540 Dist. restrs. and SS energy: 33.347 (S_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: 128 Temperature: 1.050000 Total energy: -1472.520717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.520717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.039354 (E_RNA) where: Base-Base interactions energy: -1030.829 where: short stacking energy: -417.580 Base-Backbone interact. energy: 0.490 local terms energy: -470.700515 where: bonds (distance) C4'-P energy: -85.183 bonds (distance) P-C4' energy: -87.959 flat angles C4'-P-C4' energy: -94.554 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -144.595 Dist. restrs. and SS energy: 28.519 (S_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: 128 Temperature: 1.100000 Total energy: -1396.918981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.918981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.460359 (E_RNA) where: Base-Base interactions energy: -985.670 where: short stacking energy: -415.197 Base-Backbone interact. energy: -0.293 local terms energy: -448.497665 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -78.176 flat angles C4'-P-C4' energy: -102.029 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -138.088 Dist. restrs. and SS energy: 37.541 (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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1340.517714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.517714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.172041 (E_RNA) where: Base-Base interactions energy: -938.655 where: short stacking energy: -392.271 Base-Backbone interact. energy: 3.421 local terms energy: -445.938200 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -133.362 Dist. restrs. and SS energy: 40.654 (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: 128 Temperature: 1.200000 Total energy: -1327.783013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.783013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.831215 (E_RNA) where: Base-Base interactions energy: -937.233 where: short stacking energy: -405.701 Base-Backbone interact. energy: 0.128 local terms energy: -424.725817 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -98.788 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -138.350 Dist. restrs. and SS energy: 34.048 (S_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: 128 Temperature: 1.250000 Total energy: -1235.495941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.495941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.619914 (E_RNA) where: Base-Base interactions energy: -863.640 where: short stacking energy: -366.088 Base-Backbone interact. energy: 7.872 local terms energy: -420.851253 where: bonds (distance) C4'-P energy: -74.590 bonds (distance) P-C4' energy: -72.680 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -115.789 Dist. restrs. and SS energy: 41.124 (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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1140.511292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.511292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.979381 (E_RNA) where: Base-Base interactions energy: -817.801 where: short stacking energy: -348.646 Base-Backbone interact. energy: 1.741 local terms energy: -369.919950 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -103.542 Dist. restrs. and SS energy: 45.468 (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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1052.488221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.488221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.772367 (E_RNA) where: Base-Base interactions energy: -758.412 where: short stacking energy: -320.547 Base-Backbone interact. energy: -2.778 local terms energy: -338.581578 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -96.656 Dist. restrs. and SS energy: 47.284 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1630.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.637612 (E_RNA) where: Base-Base interactions energy: -1135.753 where: short stacking energy: -473.684 Base-Backbone interact. energy: -0.784 local terms energy: -524.100374 where: bonds (distance) C4'-P energy: -89.640 bonds (distance) P-C4' energy: -93.864 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -160.305 Dist. restrs. and SS energy: 29.724 (S_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: 129 Temperature: 0.950000 Total energy: -1609.953847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.953847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.660050 (E_RNA) where: Base-Base interactions energy: -1148.117 where: short stacking energy: -469.292 Base-Backbone interact. energy: -2.129 local terms energy: -504.413813 where: bonds (distance) C4'-P energy: -88.116 bonds (distance) P-C4' energy: -86.830 flat angles C4'-P-C4' energy: -97.820 flat angles P-C4'-P energy: -74.981 tors. eta vs tors. theta energy: -156.666 Dist. restrs. and SS energy: 44.706 (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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1490.544024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.544024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.280760 (E_RNA) where: Base-Base interactions energy: -1040.340 where: short stacking energy: -453.682 Base-Backbone interact. energy: 1.733 local terms energy: -484.673682 where: bonds (distance) C4'-P energy: -89.155 bonds (distance) P-C4' energy: -77.581 flat angles C4'-P-C4' energy: -98.669 flat angles P-C4'-P energy: -67.953 tors. eta vs tors. theta energy: -151.317 Dist. restrs. and SS energy: 32.737 (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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1462.862806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.862806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.551999 (E_RNA) where: Base-Base interactions energy: -1036.036 where: short stacking energy: -443.487 Base-Backbone interact. energy: -0.076 local terms energy: -461.439952 where: bonds (distance) C4'-P energy: -81.459 bonds (distance) P-C4' energy: -85.743 flat angles C4'-P-C4' energy: -83.204 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -147.558 Dist. restrs. and SS energy: 34.689 (S_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: 129 Temperature: 1.100000 Total energy: -1449.385064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.385064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.259512 (E_RNA) where: Base-Base interactions energy: -1032.450 where: short stacking energy: -436.233 Base-Backbone interact. energy: 1.016 local terms energy: -447.824946 where: bonds (distance) C4'-P energy: -68.012 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -95.972 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -150.845 Dist. restrs. and SS energy: 29.874 (S_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: 129 Temperature: 1.150000 Total energy: -1382.823404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.823404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.499700 (E_RNA) where: Base-Base interactions energy: -973.288 where: short stacking energy: -411.011 Base-Backbone interact. energy: -1.932 local terms energy: -444.278909 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -80.079 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -60.420 tors. eta vs tors. theta energy: -139.859 Dist. restrs. and SS energy: 36.676 (S_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: 129 Temperature: 1.200000 Total energy: -1328.494098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.494098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.216260 (E_RNA) where: Base-Base interactions energy: -937.690 where: short stacking energy: -382.183 Base-Backbone interact. energy: -0.801 local terms energy: -430.725190 where: bonds (distance) C4'-P energy: -82.946 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 40.722 (S_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: 129 Temperature: 1.250000 Total energy: -1271.939404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.939404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.665244 (E_RNA) where: Base-Base interactions energy: -896.107 where: short stacking energy: -385.536 Base-Backbone interact. energy: 1.996 local terms energy: -419.554028 where: bonds (distance) C4'-P energy: -73.517 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -80.393 flat angles P-C4'-P energy: -60.604 tors. eta vs tors. theta energy: -130.202 Dist. restrs. and SS energy: 41.726 (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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1158.130280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.130280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.768037 (E_RNA) where: Base-Base interactions energy: -816.712 where: short stacking energy: -324.692 Base-Backbone interact. energy: 3.270 local terms energy: -382.325905 where: bonds (distance) C4'-P energy: -71.974 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -83.904 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -103.635 Dist. restrs. and SS energy: 37.638 (S_DIST_RNA) chem. 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: -1016.628158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.628158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.715176 (E_RNA) where: Base-Base interactions energy: -706.512 where: short stacking energy: -293.024 Base-Backbone interact. energy: 0.965 local terms energy: -363.167579 where: bonds (distance) C4'-P energy: -82.002 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -83.806 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: 52.087 (S_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: 130 Temperature: 0.900000 Total energy: -1627.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.939002 (E_RNA) where: Base-Base interactions energy: -1143.812 where: short stacking energy: -476.025 Base-Backbone interact. energy: -0.056 local terms energy: -514.070471 where: bonds (distance) C4'-P energy: -89.102 bonds (distance) P-C4' energy: -87.017 flat angles C4'-P-C4' energy: -108.278 flat angles P-C4'-P energy: -73.353 tors. eta vs tors. theta energy: -156.320 Dist. restrs. and SS energy: 30.529 (S_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: 130 Temperature: 0.950000 Total energy: -1591.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.213493 (E_RNA) where: Base-Base interactions energy: -1140.283 where: short stacking energy: -471.271 Base-Backbone interact. energy: -1.383 local terms energy: -495.547666 where: bonds (distance) C4'-P energy: -84.452 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -102.321 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -155.663 Dist. restrs. and SS energy: 45.241 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1523.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.904028 (E_RNA) where: Base-Base interactions energy: -1073.318 where: short stacking energy: -441.945 Base-Backbone interact. energy: 1.212 local terms energy: -488.797671 where: bonds (distance) C4'-P energy: -88.015 bonds (distance) P-C4' energy: -99.418 flat angles C4'-P-C4' energy: -91.046 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -139.680 Dist. restrs. and SS energy: 37.015 (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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1458.760877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.760877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.637549 (E_RNA) where: Base-Base interactions energy: -1030.363 where: short stacking energy: -430.248 Base-Backbone interact. energy: 2.198 local terms energy: -464.471697 where: bonds (distance) C4'-P energy: -81.789 bonds (distance) P-C4' energy: -80.324 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -139.248 Dist. restrs. and SS energy: 33.877 (S_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: 130 Temperature: 1.100000 Total energy: -1388.293607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.681762 (E_RNA) where: Base-Base interactions energy: -984.452 where: short stacking energy: -404.317 Base-Backbone interact. energy: -3.187 local terms energy: -445.042389 where: bonds (distance) C4'-P energy: -82.283 bonds (distance) P-C4' energy: -70.206 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -137.208 Dist. restrs. and SS energy: 44.388 (S_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: 130 Temperature: 1.150000 Total energy: -1394.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.758513 (E_RNA) where: Base-Base interactions energy: -1002.963 where: short stacking energy: -421.892 Base-Backbone interact. energy: 0.165 local terms energy: -422.961180 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -76.433 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -57.758 tors. eta vs tors. theta energy: -130.641 Dist. restrs. and SS energy: 31.483 (S_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: 130 Temperature: 1.200000 Total energy: -1291.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.734572 (E_RNA) where: Base-Base interactions energy: -915.497 where: short stacking energy: -390.326 Base-Backbone interact. energy: -0.086 local terms energy: -411.150935 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -88.209 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -132.133 Dist. restrs. and SS energy: 35.312 (S_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: 130 Temperature: 1.250000 Total energy: -1271.113266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.113266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.512327 (E_RNA) where: Base-Base interactions energy: -913.586 where: short stacking energy: -377.260 Base-Backbone interact. energy: -0.054 local terms energy: -406.872511 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -87.442 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -128.863 Dist. restrs. and SS energy: 49.399 (S_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: 130 Temperature: 1.300000 Total energy: -1142.416557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.416557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.281104 (E_RNA) where: Base-Base interactions energy: -803.357 where: short stacking energy: -351.409 Base-Backbone interact. energy: -1.730 local terms energy: -376.193490 where: bonds (distance) C4'-P energy: -68.268 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -118.358 Dist. restrs. and SS energy: 38.865 (S_DIST_RNA) chem. 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: -1037.743768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.743768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.992310 (E_RNA) where: Base-Base interactions energy: -726.757 where: short stacking energy: -310.902 Base-Backbone interact. energy: -0.659 local terms energy: -356.576716 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -79.546 flat angles C4'-P-C4' energy: -75.191 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: 46.249 (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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1610.919473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.919473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.170800 (E_RNA) where: Base-Base interactions energy: -1126.865 where: short stacking energy: -464.664 Base-Backbone interact. energy: -1.942 local terms energy: -513.363721 where: bonds (distance) C4'-P energy: -89.334 bonds (distance) P-C4' energy: -80.875 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -163.497 Dist. restrs. and SS energy: 31.251 (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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1602.127185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.127185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.720798 (E_RNA) where: Base-Base interactions energy: -1156.398 where: short stacking energy: -488.719 Base-Backbone interact. energy: 0.496 local terms energy: -496.818781 where: bonds (distance) C4'-P energy: -84.868 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -92.635 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -157.688 Dist. restrs. and SS energy: 50.594 (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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1524.300374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.300374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.637682 (E_RNA) where: Base-Base interactions energy: -1074.837 where: short stacking energy: -440.023 Base-Backbone interact. energy: -1.912 local terms energy: -479.888923 where: bonds (distance) C4'-P energy: -82.535 bonds (distance) P-C4' energy: -80.046 flat angles C4'-P-C4' energy: -98.623 flat angles P-C4'-P energy: -67.561 tors. eta vs tors. theta energy: -151.124 Dist. restrs. and SS energy: 32.337 (S_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: 131 Temperature: 1.050000 Total energy: -1459.012111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.012111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.266177 (E_RNA) where: Base-Base interactions energy: -1009.649 where: short stacking energy: -412.609 Base-Backbone interact. energy: 0.733 local terms energy: -486.349893 where: bonds (distance) C4'-P energy: -92.296 bonds (distance) P-C4' energy: -82.119 flat angles C4'-P-C4' energy: -104.905 flat angles P-C4'-P energy: -64.241 tors. eta vs tors. theta energy: -142.788 Dist. restrs. and SS energy: 36.254 (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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1422.104157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.104157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.706182 (E_RNA) where: Base-Base interactions energy: -981.553 where: short stacking energy: -423.784 Base-Backbone interact. energy: -0.814 local terms energy: -482.338452 where: bonds (distance) C4'-P energy: -88.950 bonds (distance) P-C4' energy: -74.424 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -144.525 Dist. restrs. and SS energy: 42.602 (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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1380.258611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.258611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.049885 (E_RNA) where: Base-Base interactions energy: -949.042 where: short stacking energy: -391.868 Base-Backbone interact. energy: 0.425 local terms energy: -465.432768 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -95.149 flat angles C4'-P-C4' energy: -95.995 flat angles P-C4'-P energy: -65.906 tors. eta vs tors. theta energy: -135.857 Dist. restrs. and SS energy: 33.791 (S_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: 131 Temperature: 1.200000 Total energy: -1305.001432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.617372 (E_RNA) where: Base-Base interactions energy: -924.742 where: short stacking energy: -377.540 Base-Backbone interact. energy: 0.242 local terms energy: -417.116930 where: bonds (distance) C4'-P energy: -76.713 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -93.404 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -125.932 Dist. restrs. and SS energy: 36.616 (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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1176.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.920029 (E_RNA) where: Base-Base interactions energy: -854.347 where: short stacking energy: -355.403 Base-Backbone interact. energy: 1.205 local terms energy: -364.777979 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -100.378 Dist. restrs. and SS energy: 41.748 (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: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1139.781277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.781277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.441255 (E_RNA) where: Base-Base interactions energy: -853.338 where: short stacking energy: -332.109 Base-Backbone interact. energy: 4.599 local terms energy: -345.702402 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -98.193 Dist. restrs. and SS energy: 54.660 (S_DIST_RNA) chem. 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: -1015.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.914014 (E_RNA) where: Base-Base interactions energy: -707.065 where: short stacking energy: -292.475 Base-Backbone interact. energy: -1.764 local terms energy: -350.084860 where: bonds (distance) C4'-P energy: -68.764 bonds (distance) P-C4' energy: -69.734 flat angles C4'-P-C4' energy: -79.888 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 43.884 (S_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: 132 Temperature: 0.900000 Total energy: -1641.505613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.505613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.820086 (E_RNA) where: Base-Base interactions energy: -1146.499 where: short stacking energy: -474.675 Base-Backbone interact. energy: -1.679 local terms energy: -524.641347 where: bonds (distance) C4'-P energy: -91.739 bonds (distance) P-C4' energy: -96.084 flat angles C4'-P-C4' energy: -107.134 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -163.109 Dist. restrs. and SS energy: 31.314 (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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1594.901104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.708084 (E_RNA) where: Base-Base interactions energy: -1137.266 where: short stacking energy: -456.725 Base-Backbone interact. energy: -0.532 local terms energy: -498.910458 where: bonds (distance) C4'-P energy: -82.866 bonds (distance) P-C4' energy: -88.618 flat angles C4'-P-C4' energy: -99.970 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -152.148 Dist. restrs. and SS energy: 41.807 (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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1533.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.941070 (E_RNA) where: Base-Base interactions energy: -1082.995 where: short stacking energy: -452.820 Base-Backbone interact. energy: 7.868 local terms energy: -490.813919 where: bonds (distance) C4'-P energy: -80.800 bonds (distance) P-C4' energy: -82.918 flat angles C4'-P-C4' energy: -104.918 flat angles P-C4'-P energy: -76.496 tors. eta vs tors. theta energy: -145.682 Dist. restrs. and SS energy: 32.860 (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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1464.726205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.726205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.344340 (E_RNA) where: Base-Base interactions energy: -1053.620 where: short stacking energy: -436.190 Base-Backbone interact. energy: 5.114 local terms energy: -449.839126 where: bonds (distance) C4'-P energy: -77.196 bonds (distance) P-C4' energy: -72.880 flat angles C4'-P-C4' energy: -98.371 flat angles P-C4'-P energy: -65.627 tors. eta vs tors. theta energy: -135.765 Dist. restrs. and SS energy: 33.618 (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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1391.037339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.037339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.023233 (E_RNA) where: Base-Base interactions energy: -989.823 where: short stacking energy: -406.183 Base-Backbone interact. energy: -1.227 local terms energy: -442.973099 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -70.779 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -140.022 Dist. restrs. and SS energy: 42.986 (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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1393.602710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.602710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.779910 (E_RNA) where: Base-Base interactions energy: -984.814 where: short stacking energy: -400.328 Base-Backbone interact. energy: -0.578 local terms energy: -439.387563 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -82.482 flat angles P-C4'-P energy: -67.239 tors. eta vs tors. theta energy: -139.598 Dist. restrs. and SS energy: 31.177 (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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1309.402817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.402817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.707573 (E_RNA) where: Base-Base interactions energy: -932.969 where: short stacking energy: -377.813 Base-Backbone interact. energy: -0.356 local terms energy: -411.381909 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -79.543 flat angles P-C4'-P energy: -60.748 tors. eta vs tors. theta energy: -126.041 Dist. restrs. and SS energy: 35.305 (S_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: -1198.477017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.477017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.417378 (E_RNA) where: Base-Base interactions energy: -844.481 where: short stacking energy: -373.788 Base-Backbone interact. energy: 0.432 local terms energy: -390.368430 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -76.960 flat angles C4'-P-C4' energy: -87.002 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 35.940 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1152.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.088500 (E_RNA) where: Base-Base interactions energy: -789.642 where: short stacking energy: -323.943 Base-Backbone interact. energy: -1.729 local terms energy: -398.716872 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -75.518 flat angles P-C4'-P energy: -68.080 tors. eta vs tors. theta energy: -111.523 Dist. restrs. and SS energy: 37.426 (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: 132 Temperature: 1.350000 Total energy: -980.590029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.590029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.025207 (E_RNA) where: Base-Base interactions energy: -689.938 where: short stacking energy: -280.784 Base-Backbone interact. energy: 1.196 local terms energy: -350.283317 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 58.435 (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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1635.692656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.692656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.562249 (E_RNA) where: Base-Base interactions energy: -1154.773 where: short stacking energy: -482.773 Base-Backbone interact. energy: -1.301 local terms energy: -508.488547 where: bonds (distance) C4'-P energy: -89.688 bonds (distance) P-C4' energy: -90.933 flat angles C4'-P-C4' energy: -97.026 flat angles P-C4'-P energy: -71.095 tors. eta vs tors. theta energy: -159.747 Dist. restrs. and SS energy: 28.870 (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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1619.477325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.477325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.377249 (E_RNA) where: Base-Base interactions energy: -1143.591 where: short stacking energy: -469.964 Base-Backbone interact. energy: -1.667 local terms energy: -517.119851 where: bonds (distance) C4'-P energy: -96.491 bonds (distance) P-C4' energy: -84.090 flat angles C4'-P-C4' energy: -107.487 flat angles P-C4'-P energy: -75.045 tors. eta vs tors. theta energy: -154.006 Dist. restrs. and SS energy: 42.900 (S_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: 133 Temperature: 1.000000 Total energy: -1522.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.637836 (E_RNA) where: Base-Base interactions energy: -1074.121 where: short stacking energy: -439.115 Base-Backbone interact. energy: -1.489 local terms energy: -481.028283 where: bonds (distance) C4'-P energy: -81.200 bonds (distance) P-C4' energy: -82.942 flat angles C4'-P-C4' energy: -97.976 flat angles P-C4'-P energy: -72.211 tors. eta vs tors. theta energy: -146.700 Dist. restrs. and SS energy: 34.611 (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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1484.165005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.165005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.733157 (E_RNA) where: Base-Base interactions energy: -1061.204 where: short stacking energy: -458.669 Base-Backbone interact. energy: -0.169 local terms energy: -459.359965 where: bonds (distance) C4'-P energy: -81.173 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -99.257 flat angles P-C4'-P energy: -60.282 tors. eta vs tors. theta energy: -146.175 Dist. restrs. and SS energy: 36.568 (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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1397.834449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.327674 (E_RNA) where: Base-Base interactions energy: -986.787 where: short stacking energy: -408.968 Base-Backbone interact. energy: -0.629 local terms energy: -457.911301 where: bonds (distance) C4'-P energy: -81.637 bonds (distance) P-C4' energy: -89.047 flat angles C4'-P-C4' energy: -95.081 flat angles P-C4'-P energy: -53.732 tors. eta vs tors. theta energy: -138.414 Dist. restrs. and SS energy: 47.493 (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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1390.689758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.689758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.983705 (E_RNA) where: Base-Base interactions energy: -1004.599 where: short stacking energy: -417.530 Base-Backbone interact. energy: 0.238 local terms energy: -419.622143 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -92.422 flat angles P-C4'-P energy: -51.869 tors. eta vs tors. theta energy: -135.168 Dist. restrs. and SS energy: 33.294 (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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1330.650914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.650914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.147713 (E_RNA) where: Base-Base interactions energy: -909.788 where: short stacking energy: -391.936 Base-Backbone interact. energy: -1.079 local terms energy: -453.280906 where: bonds (distance) C4'-P energy: -78.852 bonds (distance) P-C4' energy: -90.446 flat angles C4'-P-C4' energy: -96.100 flat angles P-C4'-P energy: -49.224 tors. eta vs tors. theta energy: -138.660 Dist. restrs. and SS energy: 33.497 (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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1164.089288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.089288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.058730 (E_RNA) where: Base-Base interactions energy: -798.314 where: short stacking energy: -341.882 Base-Backbone interact. energy: -1.801 local terms energy: -404.943303 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -80.806 flat angles C4'-P-C4' energy: -93.869 flat angles P-C4'-P energy: -53.394 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: 40.969 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1167.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.885936 (E_RNA) where: Base-Base interactions energy: -841.192 where: short stacking energy: -340.795 Base-Backbone interact. energy: 2.113 local terms energy: -373.806955 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -113.142 Dist. restrs. and SS energy: 45.433 (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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -967.329229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.329229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.449905 (E_RNA) where: Base-Base interactions energy: -667.129 where: short stacking energy: -293.050 Base-Backbone interact. energy: 0.650 local terms energy: -353.971739 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -79.382 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -97.663 Dist. restrs. and SS energy: 53.121 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1635.715492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.715492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.500733 (E_RNA) where: Base-Base interactions energy: -1130.585 where: short stacking energy: -471.635 Base-Backbone interact. energy: -1.582 local terms energy: -535.333540 where: bonds (distance) C4'-P energy: -93.693 bonds (distance) P-C4' energy: -91.416 flat angles C4'-P-C4' energy: -115.540 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -162.849 Dist. restrs. and SS energy: 31.785 (S_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: 134 Temperature: 0.950000 Total energy: -1614.816416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.816416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.051848 (E_RNA) where: Base-Base interactions energy: -1152.117 where: short stacking energy: -481.269 Base-Backbone interact. energy: -0.967 local terms energy: -503.967669 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -88.731 flat angles C4'-P-C4' energy: -101.159 flat angles P-C4'-P energy: -77.320 tors. eta vs tors. theta energy: -155.538 Dist. restrs. and SS energy: 42.235 (S_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: 134 Temperature: 1.000000 Total energy: -1505.735952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.735952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.157812 (E_RNA) where: Base-Base interactions energy: -1083.479 where: short stacking energy: -445.268 Base-Backbone interact. energy: -0.265 local terms energy: -457.413882 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -143.915 Dist. restrs. and SS energy: 35.422 (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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1470.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.173331 (E_RNA) where: Base-Base interactions energy: -1025.758 where: short stacking energy: -413.696 Base-Backbone interact. energy: -1.707 local terms energy: -479.708608 where: bonds (distance) C4'-P energy: -89.013 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -65.917 tors. eta vs tors. theta energy: -137.664 Dist. restrs. and SS energy: 36.215 (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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1369.524529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.524529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.076920 (E_RNA) where: Base-Base interactions energy: -958.963 where: short stacking energy: -413.991 Base-Backbone interact. energy: -1.087 local terms energy: -455.027164 where: bonds (distance) C4'-P energy: -88.251 bonds (distance) P-C4' energy: -72.914 flat angles C4'-P-C4' energy: -82.062 flat angles P-C4'-P energy: -79.255 tors. eta vs tors. theta energy: -132.546 Dist. restrs. and SS energy: 45.552 (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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1378.001584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.001584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.548454 (E_RNA) where: Base-Base interactions energy: -982.166 where: short stacking energy: -404.847 Base-Backbone interact. energy: -0.889 local terms energy: -429.492893 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -93.693 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -139.839 Dist. restrs. and SS energy: 34.547 (S_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: 134 Temperature: 1.200000 Total energy: -1357.748082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.748082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.084920 (E_RNA) where: Base-Base interactions energy: -969.640 where: short stacking energy: -399.885 Base-Backbone interact. energy: -0.871 local terms energy: -430.573657 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -93.562 flat angles C4'-P-C4' energy: -85.051 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -127.195 Dist. restrs. and SS energy: 43.337 (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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1170.636513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.636513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.543668 (E_RNA) where: Base-Base interactions energy: -815.223 where: short stacking energy: -327.270 Base-Backbone interact. energy: -0.523 local terms energy: -402.798030 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -79.960 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -109.182 Dist. restrs. and SS energy: 47.907 (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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1119.835043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.835043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.848685 (E_RNA) where: Base-Base interactions energy: -793.079 where: short stacking energy: -336.481 Base-Backbone interact. energy: -0.088 local terms energy: -389.682216 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -74.770 flat angles C4'-P-C4' energy: -85.642 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -109.982 Dist. restrs. and SS energy: 63.014 (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: 134 Temperature: 1.350000 Total energy: -1074.075783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.832474 (E_RNA) where: Base-Base interactions energy: -733.182 where: short stacking energy: -300.835 Base-Backbone interact. energy: 0.508 local terms energy: -389.158242 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -85.605 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -93.646 Dist. restrs. and SS energy: 47.757 (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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1634.371187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.371187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.014019 (E_RNA) where: Base-Base interactions energy: -1126.545 where: short stacking energy: -484.090 Base-Backbone interact. energy: -2.095 local terms energy: -536.374540 where: bonds (distance) C4'-P energy: -90.653 bonds (distance) P-C4' energy: -99.792 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -71.484 tors. eta vs tors. theta energy: -163.757 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1596.020946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.020946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.777503 (E_RNA) where: Base-Base interactions energy: -1130.927 where: short stacking energy: -462.413 Base-Backbone interact. energy: 0.090 local terms energy: -505.940210 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -94.819 flat angles C4'-P-C4' energy: -97.978 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -158.173 Dist. restrs. and SS energy: 40.757 (S_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: 135 Temperature: 1.000000 Total energy: -1515.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.930997 (E_RNA) where: Base-Base interactions energy: -1063.777 where: short stacking energy: -441.446 Base-Backbone interact. energy: -1.883 local terms energy: -482.270541 where: bonds (distance) C4'-P energy: -89.421 bonds (distance) P-C4' energy: -84.003 flat angles C4'-P-C4' energy: -107.409 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -145.366 Dist. restrs. and SS energy: 32.816 (S_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: 135 Temperature: 1.050000 Total energy: -1441.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.891846 (E_RNA) where: Base-Base interactions energy: -1011.734 where: short stacking energy: -426.118 Base-Backbone interact. energy: 3.042 local terms energy: -469.199687 where: bonds (distance) C4'-P energy: -77.352 bonds (distance) P-C4' energy: -89.245 flat angles C4'-P-C4' energy: -98.408 flat angles P-C4'-P energy: -62.045 tors. eta vs tors. theta energy: -142.149 Dist. restrs. and SS energy: 36.071 (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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1400.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.033048 (E_RNA) where: Base-Base interactions energy: -990.023 where: short stacking energy: -426.260 Base-Backbone interact. energy: -2.199 local terms energy: -462.811710 where: bonds (distance) C4'-P energy: -82.856 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -101.025 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -133.238 Dist. restrs. and SS energy: 54.818 (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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1421.306148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.306148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.664558 (E_RNA) where: Base-Base interactions energy: -1009.154 where: short stacking energy: -430.810 Base-Backbone interact. energy: -1.478 local terms energy: -450.033248 where: bonds (distance) C4'-P energy: -87.530 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -103.565 flat angles P-C4'-P energy: -57.462 tors. eta vs tors. theta energy: -138.403 Dist. restrs. and SS energy: 39.358 (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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1350.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.665726 (E_RNA) where: Base-Base interactions energy: -928.342 where: short stacking energy: -392.420 Base-Backbone interact. energy: 0.287 local terms energy: -454.610329 where: bonds (distance) C4'-P energy: -78.483 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -101.610 flat angles P-C4'-P energy: -62.182 tors. eta vs tors. theta energy: -139.659 Dist. restrs. and SS energy: 31.795 (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: 135 Temperature: 1.250000 Total energy: -1226.083715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.083715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.028452 (E_RNA) where: Base-Base interactions energy: -861.977 where: short stacking energy: -364.652 Base-Backbone interact. energy: -1.492 local terms energy: -395.559928 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -120.701 Dist. restrs. and SS energy: 32.945 (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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1153.110723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.110723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.849360 (E_RNA) where: Base-Base interactions energy: -828.598 where: short stacking energy: -336.355 Base-Backbone interact. energy: 4.331 local terms energy: -384.581821 where: bonds (distance) C4'-P energy: -73.446 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -75.375 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -107.129 Dist. restrs. and SS energy: 55.739 (S_DIST_RNA) chem. 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: -1059.619864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.619864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.172649 (E_RNA) where: Base-Base interactions energy: -758.093 where: short stacking energy: -318.311 Base-Backbone interact. energy: 1.801 local terms energy: -357.880131 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -84.981 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -109.971 Dist. restrs. and SS energy: 54.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1628.707157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.707157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.715327 (E_RNA) where: Base-Base interactions energy: -1162.810 where: short stacking energy: -472.280 Base-Backbone interact. energy: 0.668 local terms energy: -506.573621 where: bonds (distance) C4'-P energy: -90.102 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -105.535 flat angles P-C4'-P energy: -72.005 tors. eta vs tors. theta energy: -153.162 Dist. restrs. and SS energy: 40.008 (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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1606.035378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.035378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.221740 (E_RNA) where: Base-Base interactions energy: -1130.515 where: short stacking energy: -465.534 Base-Backbone interact. energy: -0.508 local terms energy: -506.199260 where: bonds (distance) C4'-P energy: -99.430 bonds (distance) P-C4' energy: -83.976 flat angles C4'-P-C4' energy: -88.325 flat angles P-C4'-P energy: -77.700 tors. eta vs tors. theta energy: -156.768 Dist. restrs. and SS energy: 31.186 (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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1498.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.151956 (E_RNA) where: Base-Base interactions energy: -1055.805 where: short stacking energy: -435.879 Base-Backbone interact. energy: 2.574 local terms energy: -474.921309 where: bonds (distance) C4'-P energy: -88.117 bonds (distance) P-C4' energy: -80.324 flat angles C4'-P-C4' energy: -93.595 flat angles P-C4'-P energy: -63.603 tors. eta vs tors. theta energy: -149.283 Dist. restrs. and SS energy: 29.168 (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: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1420.116302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.116302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.894543 (E_RNA) where: Base-Base interactions energy: -975.925 where: short stacking energy: -421.475 Base-Backbone interact. energy: -0.142 local terms energy: -475.827305 where: bonds (distance) C4'-P energy: -77.762 bonds (distance) P-C4' energy: -87.584 flat angles C4'-P-C4' energy: -98.034 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -137.216 Dist. restrs. and SS energy: 31.778 (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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1432.379612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.379612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.788440 (E_RNA) where: Base-Base interactions energy: -1012.024 where: short stacking energy: -434.015 Base-Backbone interact. energy: 0.620 local terms energy: -461.384959 where: bonds (distance) C4'-P energy: -76.708 bonds (distance) P-C4' energy: -79.969 flat angles C4'-P-C4' energy: -98.787 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -149.891 Dist. restrs. and SS energy: 40.409 (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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1343.870849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.870849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.836080 (E_RNA) where: Base-Base interactions energy: -935.983 where: short stacking energy: -392.952 Base-Backbone interact. energy: -1.478 local terms energy: -447.375433 where: bonds (distance) C4'-P energy: -70.872 bonds (distance) P-C4' energy: -92.040 flat angles C4'-P-C4' energy: -82.971 flat angles P-C4'-P energy: -73.999 tors. eta vs tors. theta energy: -127.493 Dist. restrs. and SS energy: 40.965 (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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1369.575610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.575610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.405261 (E_RNA) where: Base-Base interactions energy: -989.950 where: short stacking energy: -405.977 Base-Backbone interact. energy: 0.433 local terms energy: -414.888248 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -74.455 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: 34.830 (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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1203.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.021442 (E_RNA) where: Base-Base interactions energy: -853.520 where: short stacking energy: -337.209 Base-Backbone interact. energy: 1.371 local terms energy: -384.872685 where: bonds (distance) C4'-P energy: -74.781 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -78.084 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: 33.721 (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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1125.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.656595 (E_RNA) where: Base-Base interactions energy: -765.931 where: short stacking energy: -315.171 Base-Backbone interact. energy: -2.668 local terms energy: -411.058098 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -87.988 flat angles C4'-P-C4' energy: -93.079 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -104.063 Dist. restrs. and SS energy: 53.977 (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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1026.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.104450 (E_RNA) where: Base-Base interactions energy: -743.196 where: short stacking energy: -293.722 Base-Backbone interact. energy: -2.086 local terms energy: -348.822018 where: bonds (distance) C4'-P energy: -75.310 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -91.253 Dist. restrs. and SS energy: 67.488 (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: 137 Temperature: 0.900000 Total energy: -1629.556734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.070988 (E_RNA) where: Base-Base interactions energy: -1152.157 where: short stacking energy: -476.259 Base-Backbone interact. energy: -1.176 local terms energy: -517.738476 where: bonds (distance) C4'-P energy: -89.745 bonds (distance) P-C4' energy: -86.484 flat angles C4'-P-C4' energy: -110.216 flat angles P-C4'-P energy: -73.492 tors. eta vs tors. theta energy: -157.801 Dist. restrs. and SS energy: 41.514 (S_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: 137 Temperature: 0.950000 Total energy: -1590.069616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.069616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.685095 (E_RNA) where: Base-Base interactions energy: -1136.849 where: short stacking energy: -467.312 Base-Backbone interact. energy: -0.343 local terms energy: -484.492796 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -103.801 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -157.213 Dist. restrs. and SS energy: 31.615 (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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1476.504985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.504985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.850435 (E_RNA) where: Base-Base interactions energy: -1047.942 where: short stacking energy: -434.471 Base-Backbone interact. energy: -1.894 local terms energy: -463.015206 where: bonds (distance) C4'-P energy: -89.842 bonds (distance) P-C4' energy: -77.072 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -143.830 Dist. restrs. and SS energy: 36.345 (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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1470.256224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.256224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.529549 (E_RNA) where: Base-Base interactions energy: -1022.689 where: short stacking energy: -438.254 Base-Backbone interact. energy: -1.085 local terms energy: -477.755470 where: bonds (distance) C4'-P energy: -81.838 bonds (distance) P-C4' energy: -83.566 flat angles C4'-P-C4' energy: -101.426 flat angles P-C4'-P energy: -62.088 tors. eta vs tors. theta energy: -148.837 Dist. restrs. and SS energy: 31.273 (S_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: 137 Temperature: 1.100000 Total energy: -1428.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.589312 (E_RNA) where: Base-Base interactions energy: -995.792 where: short stacking energy: -415.970 Base-Backbone interact. energy: -2.866 local terms energy: -465.931258 where: bonds (distance) C4'-P energy: -71.842 bonds (distance) P-C4' energy: -87.950 flat angles C4'-P-C4' energy: -107.602 flat angles P-C4'-P energy: -61.382 tors. eta vs tors. theta energy: -137.155 Dist. restrs. and SS energy: 35.603 (S_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: 137 Temperature: 1.150000 Total energy: -1404.985476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.985476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.264074 (E_RNA) where: Base-Base interactions energy: -1012.100 where: short stacking energy: -426.381 Base-Backbone interact. energy: -1.498 local terms energy: -432.665948 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -80.031 flat angles C4'-P-C4' energy: -80.385 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -138.441 Dist. restrs. and SS energy: 41.279 (S_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: 137 Temperature: 1.200000 Total energy: -1331.853658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.853658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.945828 (E_RNA) where: Base-Base interactions energy: -948.734 where: short stacking energy: -399.988 Base-Backbone interact. energy: -0.186 local terms energy: -438.025613 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -77.957 flat angles C4'-P-C4' energy: -98.926 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -129.617 Dist. restrs. and SS energy: 55.092 (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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1198.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.364610 (E_RNA) where: Base-Base interactions energy: -833.660 where: short stacking energy: -327.448 Base-Backbone interact. energy: -0.608 local terms energy: -412.096133 where: bonds (distance) C4'-P energy: -83.901 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -78.738 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 47.994 (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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1171.278153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.278153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.819892 (E_RNA) where: Base-Base interactions energy: -830.210 where: short stacking energy: -346.546 Base-Backbone interact. energy: 0.518 local terms energy: -389.128361 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -121.013 Dist. restrs. and SS energy: 47.542 (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: 137 Temperature: 1.350000 Total energy: -1031.073340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.073340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.439159 (E_RNA) where: Base-Base interactions energy: -736.421 where: short stacking energy: -324.714 Base-Backbone interact. energy: -1.492 local terms energy: -344.526340 where: bonds (distance) C4'-P energy: -67.114 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -72.321 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: 51.366 (S_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: 138 Temperature: 0.900000 Total energy: -1616.739703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.739703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.225116 (E_RNA) where: Base-Base interactions energy: -1114.968 where: short stacking energy: -466.070 Base-Backbone interact. energy: -1.778 local terms energy: -526.479393 where: bonds (distance) C4'-P energy: -97.789 bonds (distance) P-C4' energy: -94.992 flat angles C4'-P-C4' energy: -101.522 flat angles P-C4'-P energy: -72.183 tors. eta vs tors. theta energy: -159.993 Dist. restrs. and SS energy: 26.485 (S_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: 138 Temperature: 0.950000 Total energy: -1586.457060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.839598 (E_RNA) where: Base-Base interactions energy: -1133.161 where: short stacking energy: -451.242 Base-Backbone interact. energy: -1.188 local terms energy: -496.490218 where: bonds (distance) C4'-P energy: -78.745 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -100.804 flat angles P-C4'-P energy: -73.231 tors. eta vs tors. theta energy: -157.274 Dist. restrs. and SS energy: 44.383 (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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1507.247409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.247409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.907160 (E_RNA) where: Base-Base interactions energy: -1076.395 where: short stacking energy: -440.596 Base-Backbone interact. energy: -2.563 local terms energy: -464.949830 where: bonds (distance) C4'-P energy: -77.850 bonds (distance) P-C4' energy: -83.655 flat angles C4'-P-C4' energy: -91.675 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -144.891 Dist. restrs. and SS energy: 36.660 (S_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: 138 Temperature: 1.050000 Total energy: -1468.526702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.526702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.323024 (E_RNA) where: Base-Base interactions energy: -1015.222 where: short stacking energy: -429.521 Base-Backbone interact. energy: 3.260 local terms energy: -484.361705 where: bonds (distance) C4'-P energy: -84.185 bonds (distance) P-C4' energy: -80.146 flat angles C4'-P-C4' energy: -107.381 flat angles P-C4'-P energy: -65.844 tors. eta vs tors. theta energy: -146.806 Dist. restrs. and SS energy: 27.796 (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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1386.982444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.044226 (E_RNA) where: Base-Base interactions energy: -986.795 where: short stacking energy: -410.717 Base-Backbone interact. energy: 0.617 local terms energy: -435.866431 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -91.176 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -134.965 Dist. restrs. and SS energy: 35.062 (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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1400.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.173906 (E_RNA) where: Base-Base interactions energy: -996.793 where: short stacking energy: -417.022 Base-Backbone interact. energy: -0.107 local terms energy: -438.273686 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -81.815 flat angles C4'-P-C4' energy: -90.641 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -138.274 Dist. restrs. and SS energy: 34.308 (S_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: 138 Temperature: 1.200000 Total energy: -1269.016296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.016296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.067057 (E_RNA) where: Base-Base interactions energy: -925.014 where: short stacking energy: -380.311 Base-Backbone interact. energy: 0.238 local terms energy: -384.290926 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -88.202 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -112.902 Dist. restrs. and SS energy: 40.051 (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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1243.486599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.486599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.170804 (E_RNA) where: Base-Base interactions energy: -894.730 where: short stacking energy: -351.899 Base-Backbone interact. energy: -2.842 local terms energy: -395.598275 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -110.897 Dist. restrs. and SS energy: 49.684 (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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1144.281029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.281029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.831467 (E_RNA) where: Base-Base interactions energy: -785.481 where: short stacking energy: -333.525 Base-Backbone interact. energy: -1.338 local terms energy: -401.012134 where: bonds (distance) C4'-P energy: -79.923 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -82.246 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -110.412 Dist. restrs. and SS energy: 43.550 (S_DIST_RNA) chem. 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: -1021.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.929160 (E_RNA) where: Base-Base interactions energy: -689.367 where: short stacking energy: -293.714 Base-Backbone interact. energy: -2.647 local terms energy: -372.915070 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -82.577 flat angles C4'-P-C4' energy: -93.902 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -90.119 Dist. restrs. and SS energy: 43.665 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1642.001218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.001218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.880498 (E_RNA) where: Base-Base interactions energy: -1169.347 where: short stacking energy: -471.912 Base-Backbone interact. energy: -0.517 local terms energy: -506.016838 where: bonds (distance) C4'-P energy: -85.377 bonds (distance) P-C4' energy: -92.830 flat angles C4'-P-C4' energy: -95.589 flat angles P-C4'-P energy: -76.092 tors. eta vs tors. theta energy: -156.129 Dist. restrs. and SS energy: 33.879 (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: 139 Temperature: 0.950000 Total energy: -1588.799449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.799449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.907312 (E_RNA) where: Base-Base interactions energy: -1140.133 where: short stacking energy: -480.342 Base-Backbone interact. energy: -0.254 local terms energy: -488.520142 where: bonds (distance) C4'-P energy: -81.318 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -103.633 flat angles P-C4'-P energy: -70.023 tors. eta vs tors. theta energy: -152.357 Dist. restrs. and SS energy: 40.108 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1505.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.314640 (E_RNA) where: Base-Base interactions energy: -1053.578 where: short stacking energy: -440.275 Base-Backbone interact. energy: -3.526 local terms energy: -484.210958 where: bonds (distance) C4'-P energy: -90.000 bonds (distance) P-C4' energy: -93.422 flat angles C4'-P-C4' energy: -96.972 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -147.108 Dist. restrs. and SS energy: 35.464 (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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1476.558597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.558597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.875724 (E_RNA) where: Base-Base interactions energy: -1049.262 where: short stacking energy: -425.049 Base-Backbone interact. energy: -0.237 local terms energy: -462.377477 where: bonds (distance) C4'-P energy: -77.597 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -65.378 tors. eta vs tors. theta energy: -147.400 Dist. restrs. and SS energy: 35.317 (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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1426.810241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.810241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.153085 (E_RNA) where: Base-Base interactions energy: -1002.922 where: short stacking energy: -406.735 Base-Backbone interact. energy: -0.143 local terms energy: -455.088164 where: bonds (distance) C4'-P energy: -89.672 bonds (distance) P-C4' energy: -88.203 flat angles C4'-P-C4' energy: -90.864 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -132.593 Dist. restrs. and SS energy: 31.343 (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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1390.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.277172 (E_RNA) where: Base-Base interactions energy: -956.637 where: short stacking energy: -410.680 Base-Backbone interact. energy: 3.729 local terms energy: -469.369595 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -71.679 flat angles C4'-P-C4' energy: -102.233 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -141.713 Dist. restrs. and SS energy: 31.550 (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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1333.763431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.763431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.021061 (E_RNA) where: Base-Base interactions energy: -954.427 where: short stacking energy: -388.667 Base-Backbone interact. energy: 0.776 local terms energy: -425.369298 where: bonds (distance) C4'-P energy: -71.170 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -136.042 Dist. restrs. and SS energy: 45.258 (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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1255.345418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.345418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.278275 (E_RNA) where: Base-Base interactions energy: -893.318 where: short stacking energy: -354.256 Base-Backbone interact. energy: -0.339 local terms energy: -417.621258 where: bonds (distance) C4'-P energy: -76.687 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -88.376 flat angles P-C4'-P energy: -61.281 tors. eta vs tors. theta energy: -116.244 Dist. restrs. and SS energy: 55.933 (S_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: 139 Temperature: 1.300000 Total energy: -1130.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.865948 (E_RNA) where: Base-Base interactions energy: -793.127 where: short stacking energy: -321.880 Base-Backbone interact. energy: -2.152 local terms energy: -375.587319 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -73.738 flat angles C4'-P-C4' energy: -84.542 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -103.401 Dist. restrs. and SS energy: 40.824 (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: 139 Temperature: 1.350000 Total energy: -905.155126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.155126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.035270 (E_RNA) where: Base-Base interactions energy: -612.157 where: short stacking energy: -246.314 Base-Backbone interact. energy: 2.539 local terms energy: -355.417035 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -85.047 flat angles C4'-P-C4' energy: -77.143 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 59.880 (S_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: 140 Temperature: 0.900000 Total energy: -1618.801980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.801980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.604340 (E_RNA) where: Base-Base interactions energy: -1136.815 where: short stacking energy: -485.915 Base-Backbone interact. energy: -0.775 local terms energy: -512.014013 where: bonds (distance) C4'-P energy: -91.327 bonds (distance) P-C4' energy: -90.507 flat angles C4'-P-C4' energy: -106.380 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -154.434 Dist. restrs. and SS energy: 30.802 (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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1581.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.300250 (E_RNA) where: Base-Base interactions energy: -1127.625 where: short stacking energy: -473.825 Base-Backbone interact. energy: -0.771 local terms energy: -495.903823 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -83.968 flat angles C4'-P-C4' energy: -108.446 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -162.799 Dist. restrs. and SS energy: 42.887 (S_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: 140 Temperature: 1.000000 Total energy: -1500.891460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.891460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.114250 (E_RNA) where: Base-Base interactions energy: -1048.067 where: short stacking energy: -430.467 Base-Backbone interact. energy: 1.204 local terms energy: -488.251330 where: bonds (distance) C4'-P energy: -90.338 bonds (distance) P-C4' energy: -87.011 flat angles C4'-P-C4' energy: -92.004 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -149.885 Dist. restrs. and SS energy: 34.223 (S_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: 140 Temperature: 1.050000 Total energy: -1466.485887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.485887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.933881 (E_RNA) where: Base-Base interactions energy: -1012.857 where: short stacking energy: -419.907 Base-Backbone interact. energy: -0.742 local terms energy: -490.335312 where: bonds (distance) C4'-P energy: -85.665 bonds (distance) P-C4' energy: -93.280 flat angles C4'-P-C4' energy: -104.052 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -147.318 Dist. restrs. and SS energy: 37.448 (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: 140 Temperature: 1.100000 Total energy: -1424.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.868422 (E_RNA) where: Base-Base interactions energy: -981.403 where: short stacking energy: -418.854 Base-Backbone interact. energy: -0.336 local terms energy: -478.129567 where: bonds (distance) C4'-P energy: -81.963 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -104.631 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -143.931 Dist. restrs. and SS energy: 35.179 (S_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: 140 Temperature: 1.150000 Total energy: -1423.732372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.732372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.661405 (E_RNA) where: Base-Base interactions energy: -1024.385 where: short stacking energy: -412.614 Base-Backbone interact. energy: 0.899 local terms energy: -436.174576 where: bonds (distance) C4'-P energy: -75.491 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -135.884 Dist. restrs. and SS energy: 35.929 (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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1344.156251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.156251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.383889 (E_RNA) where: Base-Base interactions energy: -941.309 where: short stacking energy: -403.550 Base-Backbone interact. energy: 4.740 local terms energy: -447.815137 where: bonds (distance) C4'-P energy: -73.333 bonds (distance) P-C4' energy: -81.864 flat angles C4'-P-C4' energy: -91.241 flat angles P-C4'-P energy: -60.163 tors. eta vs tors. theta energy: -141.214 Dist. restrs. and SS energy: 40.228 (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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1229.401824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.401824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.997023 (E_RNA) where: Base-Base interactions energy: -869.132 where: short stacking energy: -372.123 Base-Backbone interact. energy: 0.386 local terms energy: -407.251874 where: bonds (distance) C4'-P energy: -60.307 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -92.919 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 46.595 (S_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: 140 Temperature: 1.300000 Total energy: -1137.923186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.923186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.316640 (E_RNA) where: Base-Base interactions energy: -820.835 where: short stacking energy: -353.680 Base-Backbone interact. energy: -1.198 local terms energy: -356.284270 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -70.948 flat angles C4'-P-C4' energy: -73.810 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -97.572 Dist. restrs. and SS energy: 40.393 (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: 140 Temperature: 1.350000 Total energy: -976.017615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.017615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.549227 (E_RNA) where: Base-Base interactions energy: -698.075 where: short stacking energy: -267.223 Base-Backbone interact. energy: 2.220 local terms energy: -337.694397 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -71.192 flat angles P-C4'-P energy: -47.589 tors. eta vs tors. theta energy: -90.325 Dist. restrs. and SS energy: 57.532 (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: 141 Temperature: 0.900000 Total energy: -1630.628452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.628452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.976138 (E_RNA) where: Base-Base interactions energy: -1150.758 where: short stacking energy: -474.166 Base-Backbone interact. energy: -1.389 local terms energy: -507.829406 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -89.582 flat angles C4'-P-C4' energy: -103.024 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -156.228 Dist. restrs. and SS energy: 29.348 (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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1560.372537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.372537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.826234 (E_RNA) where: Base-Base interactions energy: -1107.163 where: short stacking energy: -442.273 Base-Backbone interact. energy: -3.339 local terms energy: -494.324406 where: bonds (distance) C4'-P energy: -78.163 bonds (distance) P-C4' energy: -87.621 flat angles C4'-P-C4' energy: -98.194 flat angles P-C4'-P energy: -77.174 tors. eta vs tors. theta energy: -153.172 Dist. restrs. and SS energy: 44.454 (S_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: 141 Temperature: 1.000000 Total energy: -1517.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.812069 (E_RNA) where: Base-Base interactions energy: -1102.193 where: short stacking energy: -452.633 Base-Backbone interact. energy: -0.407 local terms energy: -450.212031 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -84.750 flat angles C4'-P-C4' energy: -100.452 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -142.084 Dist. restrs. and SS energy: 35.059 (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: 141 Temperature: 1.050000 Total energy: -1457.822034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.822034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.574781 (E_RNA) where: Base-Base interactions energy: -1017.307 where: short stacking energy: -430.099 Base-Backbone interact. energy: 1.117 local terms energy: -477.385188 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -95.531 flat angles C4'-P-C4' energy: -95.623 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -140.284 Dist. restrs. and SS energy: 35.753 (S_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: 141 Temperature: 1.100000 Total energy: -1423.480246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.169982 (E_RNA) where: Base-Base interactions energy: -1007.790 where: short stacking energy: -419.611 Base-Backbone interact. energy: -2.079 local terms energy: -446.301031 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -95.208 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -145.402 Dist. restrs. and SS energy: 32.690 (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: 141 Temperature: 1.150000 Total energy: -1416.429784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.216647 (E_RNA) where: Base-Base interactions energy: -1009.456 where: short stacking energy: -408.074 Base-Backbone interact. energy: 0.847 local terms energy: -441.607570 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -68.583 flat angles C4'-P-C4' energy: -92.177 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -137.792 Dist. restrs. and SS energy: 33.787 (S_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: 141 Temperature: 1.200000 Total energy: -1335.737318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.737318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.729497 (E_RNA) where: Base-Base interactions energy: -941.789 where: short stacking energy: -390.653 Base-Backbone interact. energy: -0.913 local terms energy: -438.027800 where: bonds (distance) C4'-P energy: -77.325 bonds (distance) P-C4' energy: -70.807 flat angles C4'-P-C4' energy: -94.724 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -129.160 Dist. restrs. and SS energy: 44.992 (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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1260.389271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.389271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.626034 (E_RNA) where: Base-Base interactions energy: -895.357 where: short stacking energy: -354.330 Base-Backbone interact. energy: -1.755 local terms energy: -405.514515 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -84.039 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -121.173 Dist. restrs. and SS energy: 42.237 (S_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: 141 Temperature: 1.300000 Total energy: -1074.413760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.413760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.556797 (E_RNA) where: Base-Base interactions energy: -754.259 where: short stacking energy: -290.963 Base-Backbone interact. energy: 1.764 local terms energy: -376.061826 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -73.476 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -102.728 Dist. restrs. and SS energy: 54.143 (S_DIST_RNA) chem. 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: -992.634651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.015564 (E_RNA) where: Base-Base interactions energy: -713.203 where: short stacking energy: -292.954 Base-Backbone interact. energy: 0.084 local terms energy: -333.896245 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 54.381 (S_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: 142 Temperature: 0.900000 Total energy: -1624.637307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.637307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.174256 (E_RNA) where: Base-Base interactions energy: -1130.441 where: short stacking energy: -471.305 Base-Backbone interact. energy: -0.664 local terms energy: -525.068930 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -97.593 flat angles C4'-P-C4' energy: -109.977 flat angles P-C4'-P energy: -74.895 tors. eta vs tors. theta energy: -161.493 Dist. restrs. and SS energy: 31.537 (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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1575.014009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.014009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.685570 (E_RNA) where: Base-Base interactions energy: -1113.629 where: short stacking energy: -452.066 Base-Backbone interact. energy: -0.899 local terms energy: -501.157745 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -150.969 Dist. restrs. and SS energy: 40.672 (S_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: 142 Temperature: 1.000000 Total energy: -1500.209979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.209979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.830119 (E_RNA) where: Base-Base interactions energy: -1049.728 where: short stacking energy: -444.293 Base-Backbone interact. energy: -1.577 local terms energy: -484.525145 where: bonds (distance) C4'-P energy: -84.183 bonds (distance) P-C4' energy: -84.619 flat angles C4'-P-C4' energy: -97.701 flat angles P-C4'-P energy: -79.799 tors. eta vs tors. theta energy: -138.223 Dist. restrs. and SS energy: 35.620 (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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1461.263782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.263782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.234303 (E_RNA) where: Base-Base interactions energy: -1028.283 where: short stacking energy: -421.097 Base-Backbone interact. energy: 0.761 local terms energy: -469.713070 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -94.654 flat angles C4'-P-C4' energy: -97.626 flat angles P-C4'-P energy: -59.200 tors. eta vs tors. theta energy: -139.798 Dist. restrs. and SS energy: 35.971 (S_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: 142 Temperature: 1.100000 Total energy: -1436.830449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.830449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.662934 (E_RNA) where: Base-Base interactions energy: -1037.792 where: short stacking energy: -437.468 Base-Backbone interact. energy: 0.625 local terms energy: -438.496591 where: bonds (distance) C4'-P energy: -73.868 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -106.457 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -139.782 Dist. restrs. and SS energy: 38.832 (S_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: 142 Temperature: 1.150000 Total energy: -1348.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.827381 (E_RNA) where: Base-Base interactions energy: -954.792 where: short stacking energy: -413.008 Base-Backbone interact. energy: -1.431 local terms energy: -424.604567 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -89.176 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -144.098 Dist. restrs. and SS energy: 32.651 (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: 142 Temperature: 1.200000 Total energy: -1304.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.411527 (E_RNA) where: Base-Base interactions energy: -927.959 where: short stacking energy: -380.118 Base-Backbone interact. energy: -0.809 local terms energy: -421.643745 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -84.525 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -121.266 Dist. restrs. and SS energy: 45.945 (S_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: 142 Temperature: 1.250000 Total energy: -1247.583779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.583779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.340094 (E_RNA) where: Base-Base interactions energy: -898.514 where: short stacking energy: -360.565 Base-Backbone interact. energy: -1.548 local terms energy: -387.277754 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -71.294 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -118.109 Dist. restrs. and SS energy: 39.756 (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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1148.008532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.008532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.949461 (E_RNA) where: Base-Base interactions energy: -817.510 where: short stacking energy: -337.364 Base-Backbone interact. energy: 0.579 local terms energy: -370.017951 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -115.043 Dist. restrs. and SS energy: 38.941 (S_DIST_RNA) chem. 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: -966.405393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.405393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.407655 (E_RNA) where: Base-Base interactions energy: -657.918 where: short stacking energy: -270.782 Base-Backbone interact. energy: -1.790 local terms energy: -364.699630 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -74.386 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 58.002 (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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1625.539381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.539381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.398677 (E_RNA) where: Base-Base interactions energy: -1155.856 where: short stacking energy: -476.947 Base-Backbone interact. energy: -0.588 local terms energy: -496.954883 where: bonds (distance) C4'-P energy: -85.284 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -73.140 tors. eta vs tors. theta energy: -154.963 Dist. restrs. and SS energy: 27.859 (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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1608.450598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.450598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.669529 (E_RNA) where: Base-Base interactions energy: -1132.890 where: short stacking energy: -470.991 Base-Backbone interact. energy: -1.529 local terms energy: -514.250482 where: bonds (distance) C4'-P energy: -90.938 bonds (distance) P-C4' energy: -87.852 flat angles C4'-P-C4' energy: -102.508 flat angles P-C4'-P energy: -70.105 tors. eta vs tors. theta energy: -162.848 Dist. restrs. and SS energy: 40.219 (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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1514.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.977692 (E_RNA) where: Base-Base interactions energy: -1065.125 where: short stacking energy: -451.383 Base-Backbone interact. energy: -3.277 local terms energy: -481.575689 where: bonds (distance) C4'-P energy: -84.297 bonds (distance) P-C4' energy: -96.055 flat angles C4'-P-C4' energy: -93.186 flat angles P-C4'-P energy: -67.068 tors. eta vs tors. theta energy: -140.970 Dist. restrs. and SS energy: 35.301 (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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1481.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.983437 (E_RNA) where: Base-Base interactions energy: -1060.678 where: short stacking energy: -420.834 Base-Backbone interact. energy: -0.653 local terms energy: -457.652681 where: bonds (distance) C4'-P energy: -77.455 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -102.099 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -141.455 Dist. restrs. and SS energy: 37.023 (S_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: 143 Temperature: 1.100000 Total energy: -1435.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.636590 (E_RNA) where: Base-Base interactions energy: -1008.191 where: short stacking energy: -415.819 Base-Backbone interact. energy: -0.938 local terms energy: -463.507617 where: bonds (distance) C4'-P energy: -86.402 bonds (distance) P-C4' energy: -80.358 flat angles C4'-P-C4' energy: -99.281 flat angles P-C4'-P energy: -61.564 tors. eta vs tors. theta energy: -135.902 Dist. restrs. and SS energy: 36.848 (S_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: 143 Temperature: 1.150000 Total energy: -1340.915740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.915740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.600526 (E_RNA) where: Base-Base interactions energy: -953.618 where: short stacking energy: -392.952 Base-Backbone interact. energy: -0.114 local terms energy: -432.868330 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -67.126 flat angles C4'-P-C4' energy: -97.398 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -130.777 Dist. restrs. and SS energy: 45.685 (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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1291.958296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.958296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.869882 (E_RNA) where: Base-Base interactions energy: -912.503 where: short stacking energy: -375.481 Base-Backbone interact. energy: 0.813 local terms energy: -411.179937 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -87.460 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 30.912 (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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1246.725588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.725588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.185395 (E_RNA) where: Base-Base interactions energy: -905.667 where: short stacking energy: -366.880 Base-Backbone interact. energy: 2.717 local terms energy: -380.235168 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -134.333 Dist. restrs. and SS energy: 36.460 (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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1113.850069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.850069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.838453 (E_RNA) where: Base-Base interactions energy: -799.434 where: short stacking energy: -321.262 Base-Backbone interact. energy: -3.164 local terms energy: -352.240292 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -66.110 flat angles C4'-P-C4' energy: -80.006 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -103.614 Dist. restrs. and SS energy: 40.988 (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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -972.126366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.126366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.502659 (E_RNA) where: Base-Base interactions energy: -689.812 where: short stacking energy: -291.261 Base-Backbone interact. energy: -1.148 local terms energy: -334.542326 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -84.888 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 53.376 (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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1632.709062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.709062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.924114 (E_RNA) where: Base-Base interactions energy: -1140.660 where: short stacking energy: -475.246 Base-Backbone interact. energy: -1.955 local terms energy: -524.308865 where: bonds (distance) C4'-P energy: -88.641 bonds (distance) P-C4' energy: -85.676 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -163.585 Dist. restrs. and SS energy: 34.215 (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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1599.483941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.063917 (E_RNA) where: Base-Base interactions energy: -1149.318 where: short stacking energy: -469.327 Base-Backbone interact. energy: -1.875 local terms energy: -492.871059 where: bonds (distance) C4'-P energy: -81.685 bonds (distance) P-C4' energy: -89.922 flat angles C4'-P-C4' energy: -100.339 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -154.380 Dist. restrs. and SS energy: 44.580 (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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1490.556641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.556641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.288327 (E_RNA) where: Base-Base interactions energy: -1051.900 where: short stacking energy: -441.736 Base-Backbone interact. energy: 1.438 local terms energy: -478.826334 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -83.077 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -68.974 tors. eta vs tors. theta energy: -142.006 Dist. restrs. and SS energy: 38.732 (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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1466.900089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.169068 (E_RNA) where: Base-Base interactions energy: -1039.508 where: short stacking energy: -435.296 Base-Backbone interact. energy: 0.826 local terms energy: -464.487068 where: bonds (distance) C4'-P energy: -90.477 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -90.469 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -147.529 Dist. restrs. and SS energy: 36.269 (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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1410.059887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.059887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.906782 (E_RNA) where: Base-Base interactions energy: -1003.625 where: short stacking energy: -404.972 Base-Backbone interact. energy: -1.673 local terms energy: -442.608633 where: bonds (distance) C4'-P energy: -70.612 bonds (distance) P-C4' energy: -87.939 flat angles C4'-P-C4' energy: -95.731 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -137.090 Dist. restrs. and SS energy: 37.847 (S_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: 144 Temperature: 1.150000 Total energy: -1333.760733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.760733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.847970 (E_RNA) where: Base-Base interactions energy: -941.758 where: short stacking energy: -391.185 Base-Backbone interact. energy: -0.439 local terms energy: -434.650214 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -86.567 flat angles C4'-P-C4' energy: -91.021 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -127.448 Dist. restrs. and SS energy: 43.087 (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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1286.901372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.901372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.422753 (E_RNA) where: Base-Base interactions energy: -894.298 where: short stacking energy: -363.860 Base-Backbone interact. energy: -1.719 local terms energy: -426.405819 where: bonds (distance) C4'-P energy: -75.526 bonds (distance) P-C4' energy: -77.139 flat angles C4'-P-C4' energy: -98.315 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -124.656 Dist. restrs. and SS energy: 35.521 (S_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: 144 Temperature: 1.250000 Total energy: -1248.742983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.021491 (E_RNA) where: Base-Base interactions energy: -877.949 where: short stacking energy: -364.132 Base-Backbone interact. energy: 4.648 local terms energy: -411.720591 where: bonds (distance) C4'-P energy: -74.201 bonds (distance) P-C4' energy: -75.985 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -126.642 Dist. restrs. and SS energy: 36.279 (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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1114.085510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.085510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.057066 (E_RNA) where: Base-Base interactions energy: -777.169 where: short stacking energy: -313.630 Base-Backbone interact. energy: -0.042 local terms energy: -370.845376 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -104.131 Dist. restrs. and SS energy: 33.972 (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: 144 Temperature: 1.350000 Total energy: -963.003756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.930548 (E_RNA) where: Base-Base interactions energy: -697.279 where: short stacking energy: -256.133 Base-Backbone interact. energy: 3.090 local terms energy: -332.741613 where: bonds (distance) C4'-P energy: -64.249 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -74.488 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 63.927 (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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1627.954838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.954838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.154644 (E_RNA) where: Base-Base interactions energy: -1149.234 where: short stacking energy: -472.792 Base-Backbone interact. energy: -2.366 local terms energy: -509.554532 where: bonds (distance) C4'-P energy: -87.175 bonds (distance) P-C4' energy: -98.142 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -73.604 tors. eta vs tors. theta energy: -157.791 Dist. restrs. and SS energy: 33.200 (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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1592.331427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.331427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.666889 (E_RNA) where: Base-Base interactions energy: -1149.958 where: short stacking energy: -475.530 Base-Backbone interact. energy: -1.358 local terms energy: -480.350307 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -81.041 flat angles C4'-P-C4' energy: -101.108 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -156.449 Dist. restrs. and SS energy: 39.335 (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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1528.406480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.406480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.577884 (E_RNA) where: Base-Base interactions energy: -1078.724 where: short stacking energy: -463.774 Base-Backbone interact. energy: -0.828 local terms energy: -490.025524 where: bonds (distance) C4'-P energy: -93.807 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -99.791 flat angles P-C4'-P energy: -64.140 tors. eta vs tors. theta energy: -152.703 Dist. restrs. and SS energy: 41.171 (S_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: 145 Temperature: 1.050000 Total energy: -1497.427930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.427930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.166961 (E_RNA) where: Base-Base interactions energy: -1050.272 where: short stacking energy: -449.966 Base-Backbone interact. energy: -1.025 local terms energy: -478.870005 where: bonds (distance) C4'-P energy: -90.417 bonds (distance) P-C4' energy: -83.985 flat angles C4'-P-C4' energy: -100.442 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -141.729 Dist. restrs. and SS energy: 32.739 (S_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: 145 Temperature: 1.100000 Total energy: -1401.729318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.729318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.616300 (E_RNA) where: Base-Base interactions energy: -998.280 where: short stacking energy: -406.296 Base-Backbone interact. energy: 2.044 local terms energy: -436.380002 where: bonds (distance) C4'-P energy: -83.863 bonds (distance) P-C4' energy: -76.360 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -139.821 Dist. restrs. and SS energy: 30.887 (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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1326.773681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.048426 (E_RNA) where: Base-Base interactions energy: -944.670 where: short stacking energy: -388.651 Base-Backbone interact. energy: -2.234 local terms energy: -421.144745 where: bonds (distance) C4'-P energy: -78.509 bonds (distance) P-C4' energy: -79.578 flat angles C4'-P-C4' energy: -79.955 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -123.105 Dist. restrs. and SS energy: 41.275 (S_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: 145 Temperature: 1.200000 Total energy: -1290.254238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.254238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.785563 (E_RNA) where: Base-Base interactions energy: -911.380 where: short stacking energy: -382.969 Base-Backbone interact. energy: 0.781 local terms energy: -416.186023 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -87.808 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -128.189 Dist. restrs. and SS energy: 36.531 (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: 145 Temperature: 1.250000 Total energy: -1262.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.430789 (E_RNA) where: Base-Base interactions energy: -873.483 where: short stacking energy: -359.155 Base-Backbone interact. energy: -0.587 local terms energy: -430.359863 where: bonds (distance) C4'-P energy: -81.776 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -92.469 flat angles P-C4'-P energy: -64.522 tors. eta vs tors. theta energy: -136.543 Dist. restrs. and SS energy: 42.292 (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: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1058.293524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.293524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.953033 (E_RNA) where: Base-Base interactions energy: -760.297 where: short stacking energy: -291.552 Base-Backbone interact. energy: -0.926 local terms energy: -341.730178 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: 44.660 (S_DIST_RNA) chem. 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: -992.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.032446 (E_RNA) where: Base-Base interactions energy: -698.006 where: short stacking energy: -270.302 Base-Backbone interact. energy: -0.461 local terms energy: -351.565614 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -76.649 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -86.132 Dist. restrs. and SS energy: 57.892 (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: 146 Temperature: 0.900000 Total energy: -1619.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.254940 (E_RNA) where: Base-Base interactions energy: -1153.239 where: short stacking energy: -470.015 Base-Backbone interact. energy: -1.323 local terms energy: -503.693102 where: bonds (distance) C4'-P energy: -79.106 bonds (distance) P-C4' energy: -78.228 flat angles C4'-P-C4' energy: -109.834 flat angles P-C4'-P energy: -80.740 tors. eta vs tors. theta energy: -155.784 Dist. restrs. and SS energy: 38.957 (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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1616.684450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.302694 (E_RNA) where: Base-Base interactions energy: -1145.304 where: short stacking energy: -475.505 Base-Backbone interact. energy: 3.674 local terms energy: -504.672580 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -89.725 flat angles C4'-P-C4' energy: -104.300 flat angles P-C4'-P energy: -66.962 tors. eta vs tors. theta energy: -159.103 Dist. restrs. and SS energy: 29.618 (S_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: 146 Temperature: 1.000000 Total energy: -1547.028628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.028628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.768005 (E_RNA) where: Base-Base interactions energy: -1071.813 where: short stacking energy: -458.135 Base-Backbone interact. energy: -1.344 local terms energy: -508.611252 where: bonds (distance) C4'-P energy: -91.485 bonds (distance) P-C4' energy: -96.101 flat angles C4'-P-C4' energy: -101.256 flat angles P-C4'-P energy: -67.710 tors. eta vs tors. theta energy: -152.058 Dist. restrs. and SS energy: 34.739 (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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1486.828833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.828833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.397824 (E_RNA) where: Base-Base interactions energy: -1060.752 where: short stacking energy: -449.096 Base-Backbone interact. energy: 3.836 local terms energy: -461.482600 where: bonds (distance) C4'-P energy: -84.156 bonds (distance) P-C4' energy: -78.715 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -73.142 tors. eta vs tors. theta energy: -141.942 Dist. restrs. and SS energy: 31.569 (S_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: -1379.247867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.247867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.962763 (E_RNA) where: Base-Base interactions energy: -989.294 where: short stacking energy: -401.956 Base-Backbone interact. energy: -1.012 local terms energy: -439.657167 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -84.995 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -128.540 Dist. restrs. and SS energy: 50.715 (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: 146 Temperature: 1.150000 Total energy: -1365.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.080301 (E_RNA) where: Base-Base interactions energy: -951.075 where: short stacking energy: -413.183 Base-Backbone interact. energy: -0.819 local terms energy: -451.186274 where: bonds (distance) C4'-P energy: -75.855 bonds (distance) P-C4' energy: -75.274 flat angles C4'-P-C4' energy: -102.704 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -134.061 Dist. restrs. and SS energy: 38.073 (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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1303.162665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.162665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.519592 (E_RNA) where: Base-Base interactions energy: -933.265 where: short stacking energy: -387.349 Base-Backbone interact. energy: -0.631 local terms energy: -405.623974 where: bonds (distance) C4'-P energy: -68.814 bonds (distance) P-C4' energy: -67.537 flat angles C4'-P-C4' energy: -96.377 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -128.346 Dist. restrs. and SS energy: 36.357 (S_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: 146 Temperature: 1.250000 Total energy: -1247.489985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.489985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.285000 (E_RNA) where: Base-Base interactions energy: -884.904 where: short stacking energy: -370.018 Base-Backbone interact. energy: -1.553 local terms energy: -403.827632 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -68.821 flat angles C4'-P-C4' energy: -80.593 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -122.627 Dist. restrs. and SS energy: 42.795 (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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1120.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.661555 (E_RNA) where: Base-Base interactions energy: -788.837 where: short stacking energy: -340.982 Base-Backbone interact. energy: -1.360 local terms energy: -382.465129 where: bonds (distance) C4'-P energy: -75.207 bonds (distance) P-C4' energy: -86.544 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -101.836 Dist. restrs. and SS energy: 52.071 (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: 146 Temperature: 1.350000 Total energy: -995.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.297207 (E_RNA) where: Base-Base interactions energy: -698.108 where: short stacking energy: -283.478 Base-Backbone interact. energy: -1.388 local terms energy: -352.800909 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -75.819 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -88.422 Dist. restrs. and SS energy: 57.294 (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: 147 Temperature: 0.900000 Total energy: -1624.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.954358 (E_RNA) where: Base-Base interactions energy: -1153.458 where: short stacking energy: -477.005 Base-Backbone interact. energy: -0.978 local terms energy: -509.518090 where: bonds (distance) C4'-P energy: -84.031 bonds (distance) P-C4' energy: -93.902 flat angles C4'-P-C4' energy: -102.903 flat angles P-C4'-P energy: -70.929 tors. eta vs tors. theta energy: -157.754 Dist. restrs. and SS energy: 39.571 (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: 147 Temperature: 0.950000 Total energy: -1603.794923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.794923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.665094 (E_RNA) where: Base-Base interactions energy: -1114.890 where: short stacking energy: -458.746 Base-Backbone interact. energy: -1.585 local terms energy: -516.190352 where: bonds (distance) C4'-P energy: -89.817 bonds (distance) P-C4' energy: -96.011 flat angles C4'-P-C4' energy: -106.328 flat angles P-C4'-P energy: -66.535 tors. eta vs tors. theta energy: -157.499 Dist. restrs. and SS energy: 28.870 (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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1503.984614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.984614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.616763 (E_RNA) where: Base-Base interactions energy: -1057.905 where: short stacking energy: -439.499 Base-Backbone interact. energy: 0.209 local terms energy: -479.920747 where: bonds (distance) C4'-P energy: -79.109 bonds (distance) P-C4' energy: -87.010 flat angles C4'-P-C4' energy: -103.108 flat angles P-C4'-P energy: -63.042 tors. eta vs tors. theta energy: -147.651 Dist. restrs. and SS energy: 33.632 (S_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: 147 Temperature: 1.050000 Total energy: -1457.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.791794 (E_RNA) where: Base-Base interactions energy: -1010.540 where: short stacking energy: -403.320 Base-Backbone interact. energy: -0.416 local terms energy: -484.835455 where: bonds (distance) C4'-P energy: -88.936 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -102.251 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -141.594 Dist. restrs. and SS energy: 37.864 (S_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: -1370.537330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.537330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.242821 (E_RNA) where: Base-Base interactions energy: -982.181 where: short stacking energy: -396.344 Base-Backbone interact. energy: 1.358 local terms energy: -430.419538 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -60.681 tors. eta vs tors. theta energy: -130.726 Dist. restrs. and SS energy: 40.705 (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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1403.570669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.570669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.385861 (E_RNA) where: Base-Base interactions energy: -1000.283 where: short stacking energy: -392.573 Base-Backbone interact. energy: -1.201 local terms energy: -434.901959 where: bonds (distance) C4'-P energy: -75.253 bonds (distance) P-C4' energy: -79.553 flat angles C4'-P-C4' energy: -88.274 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -130.036 Dist. restrs. and SS energy: 32.815 (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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1342.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.708793 (E_RNA) where: Base-Base interactions energy: -923.055 where: short stacking energy: -382.103 Base-Backbone interact. energy: 1.718 local terms energy: -456.372379 where: bonds (distance) C4'-P energy: -83.271 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -103.665 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -128.329 Dist. restrs. and SS energy: 35.632 (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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1238.332696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.332696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.996905 (E_RNA) where: Base-Base interactions energy: -884.321 where: short stacking energy: -378.554 Base-Backbone interact. energy: 1.464 local terms energy: -392.140327 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -128.050 Dist. restrs. and SS energy: 36.664 (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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1126.508803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.508803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.384527 (E_RNA) where: Base-Base interactions energy: -805.605 where: short stacking energy: -316.984 Base-Backbone interact. energy: -1.244 local terms energy: -362.535879 where: bonds (distance) C4'-P energy: -77.199 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -115.356 Dist. restrs. and SS energy: 42.876 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1030.706551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.706551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.899684 (E_RNA) where: Base-Base interactions energy: -720.102 where: short stacking energy: -289.285 Base-Backbone interact. energy: 1.019 local terms energy: -365.817126 where: bonds (distance) C4'-P energy: -79.588 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: 54.193 (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: 148 Temperature: 0.900000 Total energy: -1623.335085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.335085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.733602 (E_RNA) where: Base-Base interactions energy: -1139.477 where: short stacking energy: -481.806 Base-Backbone interact. energy: -0.642 local terms energy: -511.614804 where: bonds (distance) C4'-P energy: -81.485 bonds (distance) P-C4' energy: -83.317 flat angles C4'-P-C4' energy: -107.085 flat angles P-C4'-P energy: -78.805 tors. eta vs tors. theta energy: -160.923 Dist. restrs. and SS energy: 28.399 (S_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: 148 Temperature: 0.950000 Total energy: -1594.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.805184 (E_RNA) where: Base-Base interactions energy: -1126.924 where: short stacking energy: -469.925 Base-Backbone interact. energy: -1.067 local terms energy: -507.814458 where: bonds (distance) C4'-P energy: -90.410 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -103.022 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -158.834 Dist. restrs. and SS energy: 41.677 (S_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: 148 Temperature: 1.000000 Total energy: -1524.309348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.309348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.399750 (E_RNA) where: Base-Base interactions energy: -1087.759 where: short stacking energy: -449.543 Base-Backbone interact. energy: 7.478 local terms energy: -480.118401 where: bonds (distance) C4'-P energy: -86.856 bonds (distance) P-C4' energy: -84.734 flat angles C4'-P-C4' energy: -96.239 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -139.343 Dist. restrs. and SS energy: 36.090 (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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1461.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.974125 (E_RNA) where: Base-Base interactions energy: -1052.605 where: short stacking energy: -422.070 Base-Backbone interact. energy: 0.250 local terms energy: -443.619464 where: bonds (distance) C4'-P energy: -69.838 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -91.675 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -142.093 Dist. restrs. and SS energy: 34.613 (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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1385.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.221427 (E_RNA) where: Base-Base interactions energy: -984.461 where: short stacking energy: -384.621 Base-Backbone interact. energy: 0.284 local terms energy: -444.044574 where: bonds (distance) C4'-P energy: -75.810 bonds (distance) P-C4' energy: -82.577 flat angles C4'-P-C4' energy: -91.419 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -134.567 Dist. restrs. and SS energy: 42.391 (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: 148 Temperature: 1.150000 Total energy: -1360.138186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.138186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.645584 (E_RNA) where: Base-Base interactions energy: -975.369 where: short stacking energy: -379.679 Base-Backbone interact. energy: -1.705 local terms energy: -423.571970 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -129.089 Dist. restrs. and SS energy: 40.507 (S_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: 148 Temperature: 1.200000 Total energy: -1364.523098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.523098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.436320 (E_RNA) where: Base-Base interactions energy: -980.243 where: short stacking energy: -391.146 Base-Backbone interact. energy: 3.015 local terms energy: -423.208756 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -92.060 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -124.299 Dist. restrs. and SS energy: 35.913 (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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1233.528283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.528283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.642637 (E_RNA) where: Base-Base interactions energy: -883.152 where: short stacking energy: -363.569 Base-Backbone interact. energy: 2.083 local terms energy: -396.573999 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -115.474 Dist. restrs. and SS energy: 44.114 (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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1129.825525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.825525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.244833 (E_RNA) where: Base-Base interactions energy: -808.774 where: short stacking energy: -308.981 Base-Backbone interact. energy: 0.534 local terms energy: -354.004552 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -68.483 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -98.320 Dist. restrs. and SS energy: 32.419 (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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1008.865276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.865276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.969525 (E_RNA) where: Base-Base interactions energy: -694.862 where: short stacking energy: -283.070 Base-Backbone interact. energy: 1.402 local terms energy: -370.510177 where: bonds (distance) C4'-P energy: -87.628 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -95.884 Dist. restrs. and SS energy: 55.104 (S_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: 149 Temperature: 0.900000 Total energy: -1623.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.791345 (E_RNA) where: Base-Base interactions energy: -1133.903 where: short stacking energy: -476.401 Base-Backbone interact. energy: -1.927 local terms energy: -516.960418 where: bonds (distance) C4'-P energy: -79.864 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -108.949 flat angles P-C4'-P energy: -78.339 tors. eta vs tors. theta energy: -159.564 Dist. restrs. and SS energy: 29.117 (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: 149 Temperature: 0.950000 Total energy: -1599.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.341222 (E_RNA) where: Base-Base interactions energy: -1147.621 where: short stacking energy: -475.697 Base-Backbone interact. energy: -1.346 local terms energy: -493.374877 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -87.909 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -70.590 tors. eta vs tors. theta energy: -158.765 Dist. restrs. and SS energy: 43.235 (S_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: 149 Temperature: 1.000000 Total energy: -1487.739454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.739454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.219602 (E_RNA) where: Base-Base interactions energy: -1037.870 where: short stacking energy: -445.785 Base-Backbone interact. energy: -0.265 local terms energy: -482.084143 where: bonds (distance) C4'-P energy: -96.344 bonds (distance) P-C4' energy: -89.231 flat angles C4'-P-C4' energy: -97.162 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -140.181 Dist. restrs. and SS energy: 32.480 (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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1474.539662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.539662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.912033 (E_RNA) where: Base-Base interactions energy: -1054.376 where: short stacking energy: -426.894 Base-Backbone interact. energy: -0.447 local terms energy: -452.088987 where: bonds (distance) C4'-P energy: -75.192 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -101.670 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -142.729 Dist. restrs. and SS energy: 32.372 (S_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: -1383.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.193226 (E_RNA) where: Base-Base interactions energy: -988.161 where: short stacking energy: -410.525 Base-Backbone interact. energy: -1.908 local terms energy: -431.124432 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -78.519 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -127.575 Dist. restrs. and SS energy: 37.231 (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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1381.958842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.002990 (E_RNA) where: Base-Base interactions energy: -991.424 where: short stacking energy: -406.114 Base-Backbone interact. energy: -1.086 local terms energy: -425.493463 where: bonds (distance) C4'-P energy: -77.432 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -84.451 flat angles P-C4'-P energy: -66.631 tors. eta vs tors. theta energy: -127.663 Dist. restrs. and SS energy: 36.044 (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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1347.845367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.845367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.300685 (E_RNA) where: Base-Base interactions energy: -933.964 where: short stacking energy: -390.394 Base-Backbone interact. energy: -1.094 local terms energy: -445.243200 where: bonds (distance) C4'-P energy: -85.190 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -89.243 flat angles P-C4'-P energy: -59.238 tors. eta vs tors. theta energy: -135.277 Dist. restrs. and SS energy: 32.455 (S_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: 149 Temperature: 1.250000 Total energy: -1271.625319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.625319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.820808 (E_RNA) where: Base-Base interactions energy: -907.437 where: short stacking energy: -381.727 Base-Backbone interact. energy: 0.667 local terms energy: -406.050105 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -128.480 Dist. restrs. and SS energy: 41.195 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1155.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.731767 (E_RNA) where: Base-Base interactions energy: -783.175 where: short stacking energy: -315.524 Base-Backbone interact. energy: -0.876 local terms energy: -415.680531 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -80.195 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -121.302 Dist. restrs. and SS energy: 44.371 (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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -962.339678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.339678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.768525 (E_RNA) where: Base-Base interactions energy: -701.111 where: short stacking energy: -265.117 Base-Backbone interact. energy: -1.132 local terms energy: -319.525932 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 59.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1635.204842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.204842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.439795 (E_RNA) where: Base-Base interactions energy: -1177.620 where: short stacking energy: -489.579 Base-Backbone interact. energy: 0.758 local terms energy: -503.577767 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -86.599 flat angles C4'-P-C4' energy: -102.969 flat angles P-C4'-P energy: -70.212 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: 45.235 (S_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: 150 Temperature: 0.950000 Total energy: -1603.821345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.821345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.809593 (E_RNA) where: Base-Base interactions energy: -1120.287 where: short stacking energy: -476.933 Base-Backbone interact. energy: 0.327 local terms energy: -508.849377 where: bonds (distance) C4'-P energy: -90.345 bonds (distance) P-C4' energy: -79.846 flat angles C4'-P-C4' energy: -106.458 flat angles P-C4'-P energy: -73.723 tors. eta vs tors. theta energy: -158.476 Dist. restrs. and SS energy: 24.988 (S_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: 150 Temperature: 1.000000 Total energy: -1490.738866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.738866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.944673 (E_RNA) where: Base-Base interactions energy: -1050.614 where: short stacking energy: -438.253 Base-Backbone interact. energy: -1.158 local terms energy: -470.173386 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -98.010 flat angles P-C4'-P energy: -74.124 tors. eta vs tors. theta energy: -143.461 Dist. restrs. and SS energy: 31.206 (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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1523.749294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.749294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.275550 (E_RNA) where: Base-Base interactions energy: -1065.086 where: short stacking energy: -448.545 Base-Backbone interact. energy: -0.622 local terms energy: -489.567435 where: bonds (distance) C4'-P energy: -87.429 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -105.812 flat angles P-C4'-P energy: -65.592 tors. eta vs tors. theta energy: -149.646 Dist. restrs. and SS energy: 31.526 (S_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: -1379.060681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.060681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.770783 (E_RNA) where: Base-Base interactions energy: -984.624 where: short stacking energy: -413.518 Base-Backbone interact. energy: -1.051 local terms energy: -432.095710 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -88.146 flat angles P-C4'-P energy: -65.978 tors. eta vs tors. theta energy: -128.083 Dist. restrs. and SS energy: 38.710 (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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1359.630750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.630750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.877542 (E_RNA) where: Base-Base interactions energy: -968.300 where: short stacking energy: -375.086 Base-Backbone interact. energy: -0.310 local terms energy: -429.267982 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -132.625 Dist. restrs. and SS energy: 38.247 (S_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: 150 Temperature: 1.200000 Total energy: -1374.038341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.038341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.383685 (E_RNA) where: Base-Base interactions energy: -980.566 where: short stacking energy: -418.630 Base-Backbone interact. energy: -1.471 local terms energy: -433.347136 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -92.386 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -142.538 Dist. restrs. and SS energy: 41.345 (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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1256.945511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.945511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.008718 (E_RNA) where: Base-Base interactions energy: -878.472 where: short stacking energy: -382.369 Base-Backbone interact. energy: 0.057 local terms energy: -419.593160 where: bonds (distance) C4'-P energy: -76.944 bonds (distance) P-C4' energy: -76.226 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -51.264 tors. eta vs tors. theta energy: -135.029 Dist. restrs. and SS energy: 41.063 (S_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: 150 Temperature: 1.300000 Total energy: -1160.468821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.468821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.024004 (E_RNA) where: Base-Base interactions energy: -805.641 where: short stacking energy: -347.967 Base-Backbone interact. energy: -0.815 local terms energy: -387.567783 where: bonds (distance) C4'-P energy: -66.889 bonds (distance) P-C4' energy: -77.747 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -112.903 Dist. restrs. and SS energy: 33.555 (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: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -943.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.216261 (E_RNA) where: Base-Base interactions energy: -673.574 where: short stacking energy: -276.232 Base-Backbone interact. energy: 1.830 local terms energy: -326.472259 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -75.042 flat angles C4'-P-C4' energy: -71.399 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 54.715 (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: 151 Temperature: 0.900000 Total energy: -1623.065910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.065910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.691246 (E_RNA) where: Base-Base interactions energy: -1140.636 where: short stacking energy: -484.334 Base-Backbone interact. energy: -0.684 local terms energy: -523.371407 where: bonds (distance) C4'-P energy: -86.181 bonds (distance) P-C4' energy: -100.972 flat angles C4'-P-C4' energy: -107.965 flat angles P-C4'-P energy: -68.713 tors. eta vs tors. theta energy: -159.541 Dist. restrs. and SS energy: 41.625 (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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1601.919952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.919952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.389847 (E_RNA) where: Base-Base interactions energy: -1134.663 where: short stacking energy: -456.925 Base-Backbone interact. energy: -1.614 local terms energy: -495.112943 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -100.602 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -157.582 Dist. restrs. and SS energy: 29.470 (S_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: 151 Temperature: 1.000000 Total energy: -1497.080884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.080884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.770499 (E_RNA) where: Base-Base interactions energy: -1050.540 where: short stacking energy: -437.916 Base-Backbone interact. energy: 6.210 local terms energy: -488.440605 where: bonds (distance) C4'-P energy: -86.290 bonds (distance) P-C4' energy: -86.177 flat angles C4'-P-C4' energy: -96.831 flat angles P-C4'-P energy: -69.255 tors. eta vs tors. theta energy: -149.886 Dist. restrs. and SS energy: 35.690 (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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1505.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.187090 (E_RNA) where: Base-Base interactions energy: -1037.595 where: short stacking energy: -441.191 Base-Backbone interact. energy: 1.642 local terms energy: -506.234332 where: bonds (distance) C4'-P energy: -89.469 bonds (distance) P-C4' energy: -82.121 flat angles C4'-P-C4' energy: -106.510 flat angles P-C4'-P energy: -75.027 tors. eta vs tors. theta energy: -153.107 Dist. restrs. and SS energy: 36.718 (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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1392.916595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.916595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.597000 (E_RNA) where: Base-Base interactions energy: -998.479 where: short stacking energy: -402.064 Base-Backbone interact. energy: -1.378 local terms energy: -425.739716 where: bonds (distance) C4'-P energy: -62.698 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -97.055 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -122.097 Dist. restrs. and SS energy: 32.680 (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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1382.708924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.708924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.768325 (E_RNA) where: Base-Base interactions energy: -982.565 where: short stacking energy: -406.261 Base-Backbone interact. energy: -0.923 local terms energy: -437.280526 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -53.959 tors. eta vs tors. theta energy: -138.181 Dist. restrs. and SS energy: 38.059 (S_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: 151 Temperature: 1.200000 Total energy: -1317.785678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.785678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.639061 (E_RNA) where: Base-Base interactions energy: -969.160 where: short stacking energy: -386.889 Base-Backbone interact. energy: 4.493 local terms energy: -388.971991 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -94.241 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -129.826 Dist. restrs. and SS energy: 35.853 (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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1282.439796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.439796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.902368 (E_RNA) where: Base-Base interactions energy: -895.984 where: short stacking energy: -373.583 Base-Backbone interact. energy: 2.900 local terms energy: -427.818708 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -88.500 flat angles P-C4'-P energy: -61.860 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: 38.463 (S_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: 151 Temperature: 1.300000 Total energy: -1149.599440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.599440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.838004 (E_RNA) where: Base-Base interactions energy: -807.539 where: short stacking energy: -326.792 Base-Backbone interact. energy: 0.417 local terms energy: -382.716445 where: bonds (distance) C4'-P energy: -71.890 bonds (distance) P-C4' energy: -65.006 flat angles C4'-P-C4' energy: -88.074 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -112.171 Dist. restrs. and SS energy: 40.239 (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: 151 Temperature: 1.350000 Total energy: -914.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.482089 (E_RNA) where: Base-Base interactions energy: -650.600 where: short stacking energy: -270.777 Base-Backbone interact. energy: -1.659 local terms energy: -321.223370 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 59.340 (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: 152 Temperature: 0.900000 Total energy: -1623.836150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.463295 (E_RNA) where: Base-Base interactions energy: -1142.786 where: short stacking energy: -477.495 Base-Backbone interact. energy: -2.379 local terms energy: -522.297713 where: bonds (distance) C4'-P energy: -86.484 bonds (distance) P-C4' energy: -92.288 flat angles C4'-P-C4' energy: -111.862 flat angles P-C4'-P energy: -72.116 tors. eta vs tors. theta energy: -159.548 Dist. restrs. and SS energy: 43.627 (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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1601.958064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.958064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.735873 (E_RNA) where: Base-Base interactions energy: -1131.451 where: short stacking energy: -466.650 Base-Backbone interact. energy: -1.245 local terms energy: -499.040605 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -84.228 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -71.225 tors. eta vs tors. theta energy: -153.544 Dist. restrs. and SS energy: 29.778 (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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1490.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.692999 (E_RNA) where: Base-Base interactions energy: -1069.278 where: short stacking energy: -447.949 Base-Backbone interact. energy: -0.401 local terms energy: -454.013449 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -81.330 flat angles C4'-P-C4' energy: -96.232 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -142.838 Dist. restrs. and SS energy: 32.984 (S_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: 152 Temperature: 1.050000 Total energy: -1464.191385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.191385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.050888 (E_RNA) where: Base-Base interactions energy: -1040.507 where: short stacking energy: -422.587 Base-Backbone interact. energy: 4.010 local terms energy: -463.553936 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -86.839 flat angles C4'-P-C4' energy: -94.944 flat angles P-C4'-P energy: -60.758 tors. eta vs tors. theta energy: -144.106 Dist. restrs. and SS energy: 35.860 (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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1398.140555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.140555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.915569 (E_RNA) where: Base-Base interactions energy: -999.167 where: short stacking energy: -420.166 Base-Backbone interact. energy: -1.785 local terms energy: -432.963732 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -80.747 flat angles C4'-P-C4' energy: -92.916 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -133.509 Dist. restrs. and SS energy: 35.775 (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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1363.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.391371 (E_RNA) where: Base-Base interactions energy: -972.604 where: short stacking energy: -405.692 Base-Backbone interact. energy: -3.851 local terms energy: -421.936686 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -94.394 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -135.752 Dist. restrs. and SS energy: 34.670 (S_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: 152 Temperature: 1.200000 Total energy: -1350.133990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.133990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.848467 (E_RNA) where: Base-Base interactions energy: -962.504 where: short stacking energy: -406.039 Base-Backbone interact. energy: 2.296 local terms energy: -423.640691 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -134.332 Dist. restrs. and SS energy: 33.714 (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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1354.784259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.784259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.254797 (E_RNA) where: Base-Base interactions energy: -973.823 where: short stacking energy: -376.655 Base-Backbone interact. energy: 0.618 local terms energy: -414.048972 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -75.781 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -52.203 tors. eta vs tors. theta energy: -133.653 Dist. restrs. and SS energy: 32.471 (S_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: 152 Temperature: 1.300000 Total energy: -1138.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.956459 (E_RNA) where: Base-Base interactions energy: -808.370 where: short stacking energy: -324.494 Base-Backbone interact. energy: -2.249 local terms energy: -366.337401 where: bonds (distance) C4'-P energy: -62.014 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -118.607 Dist. restrs. and SS energy: 38.852 (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: 152 Temperature: 1.350000 Total energy: -937.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.488599 (E_RNA) where: Base-Base interactions energy: -678.868 where: short stacking energy: -284.236 Base-Backbone interact. energy: 4.716 local terms energy: -321.337140 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -71.569 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: 58.243 (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: 153 Temperature: 0.900000 Total energy: -1626.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.347907 (E_RNA) where: Base-Base interactions energy: -1140.008 where: short stacking energy: -470.979 Base-Backbone interact. energy: -0.849 local terms energy: -527.490655 where: bonds (distance) C4'-P energy: -96.534 bonds (distance) P-C4' energy: -94.836 flat angles C4'-P-C4' energy: -106.512 flat angles P-C4'-P energy: -71.240 tors. eta vs tors. theta energy: -158.369 Dist. restrs. and SS energy: 41.412 (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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1577.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.951480 (E_RNA) where: Base-Base interactions energy: -1103.084 where: short stacking energy: -478.168 Base-Backbone interact. energy: -0.944 local terms energy: -499.923378 where: bonds (distance) C4'-P energy: -84.535 bonds (distance) P-C4' energy: -86.597 flat angles C4'-P-C4' energy: -102.058 flat angles P-C4'-P energy: -66.840 tors. eta vs tors. theta energy: -159.895 Dist. restrs. and SS energy: 26.567 (S_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: 153 Temperature: 1.000000 Total energy: -1495.499211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.499211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.319000 (E_RNA) where: Base-Base interactions energy: -1057.106 where: short stacking energy: -431.876 Base-Backbone interact. energy: 0.399 local terms energy: -473.611968 where: bonds (distance) C4'-P energy: -94.559 bonds (distance) P-C4' energy: -85.822 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -143.124 Dist. restrs. and SS energy: 34.820 (S_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: 153 Temperature: 1.050000 Total energy: -1459.740133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.740133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.604662 (E_RNA) where: Base-Base interactions energy: -1038.436 where: short stacking energy: -438.064 Base-Backbone interact. energy: 0.035 local terms energy: -457.203702 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -144.284 Dist. restrs. and SS energy: 35.865 (S_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: 153 Temperature: 1.100000 Total energy: -1387.204439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.204439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.622834 (E_RNA) where: Base-Base interactions energy: -973.861 where: short stacking energy: -396.464 Base-Backbone interact. energy: 0.228 local terms energy: -443.989530 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -90.417 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -138.701 Dist. restrs. and SS energy: 30.418 (S_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: 153 Temperature: 1.150000 Total energy: -1362.099070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.099070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.226602 (E_RNA) where: Base-Base interactions energy: -953.795 where: short stacking energy: -396.406 Base-Backbone interact. energy: -2.057 local terms energy: -439.374640 where: bonds (distance) C4'-P energy: -82.498 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -90.855 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -124.462 Dist. restrs. and SS energy: 33.128 (S_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: 153 Temperature: 1.200000 Total energy: -1312.557303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.557303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.017582 (E_RNA) where: Base-Base interactions energy: -921.199 where: short stacking energy: -374.215 Base-Backbone interact. energy: -1.464 local terms energy: -424.355518 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -84.193 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -129.774 Dist. restrs. and SS energy: 34.460 (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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1320.374590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.374590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.080533 (E_RNA) where: Base-Base interactions energy: -949.698 where: short stacking energy: -408.980 Base-Backbone interact. energy: 0.495 local terms energy: -414.876913 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -94.984 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -129.744 Dist. restrs. and SS energy: 43.706 (S_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: 153 Temperature: 1.300000 Total energy: -1114.451636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.451636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.485710 (E_RNA) where: Base-Base interactions energy: -781.502 where: short stacking energy: -312.256 Base-Backbone interact. energy: -0.896 local terms energy: -380.087396 where: bonds (distance) C4'-P energy: -78.707 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -105.221 Dist. restrs. and SS energy: 48.034 (S_DIST_RNA) chem. 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: -948.463582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.463582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.799809 (E_RNA) where: Base-Base interactions energy: -678.428 where: short stacking energy: -287.407 Base-Backbone interact. energy: 1.019 local terms energy: -325.390655 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 54.336 (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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1625.950512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.064494 (E_RNA) where: Base-Base interactions energy: -1161.060 where: short stacking energy: -472.324 Base-Backbone interact. energy: -2.678 local terms energy: -504.326171 where: bonds (distance) C4'-P energy: -90.352 bonds (distance) P-C4' energy: -84.193 flat angles C4'-P-C4' energy: -97.776 flat angles P-C4'-P energy: -71.114 tors. eta vs tors. theta energy: -160.890 Dist. restrs. and SS energy: 42.114 (S_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: 154 Temperature: 0.950000 Total energy: -1608.921768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.921768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.449546 (E_RNA) where: Base-Base interactions energy: -1126.693 where: short stacking energy: -476.112 Base-Backbone interact. energy: -2.507 local terms energy: -509.249073 where: bonds (distance) C4'-P energy: -79.228 bonds (distance) P-C4' energy: -89.772 flat angles C4'-P-C4' energy: -106.303 flat angles P-C4'-P energy: -74.371 tors. eta vs tors. theta energy: -159.574 Dist. restrs. and SS energy: 29.528 (S_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: 154 Temperature: 1.000000 Total energy: -1496.164421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.164421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.059881 (E_RNA) where: Base-Base interactions energy: -1045.268 where: short stacking energy: -442.916 Base-Backbone interact. energy: -1.559 local terms energy: -484.233099 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -88.459 flat angles C4'-P-C4' energy: -96.119 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -153.724 Dist. restrs. and SS energy: 34.895 (S_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: 154 Temperature: 1.050000 Total energy: -1453.332320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.332320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.884684 (E_RNA) where: Base-Base interactions energy: -1027.380 where: short stacking energy: -430.807 Base-Backbone interact. energy: -1.259 local terms energy: -463.245110 where: bonds (distance) C4'-P energy: -75.765 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -97.735 flat angles P-C4'-P energy: -69.421 tors. eta vs tors. theta energy: -143.834 Dist. restrs. and SS energy: 38.552 (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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1420.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.041416 (E_RNA) where: Base-Base interactions energy: -1011.169 where: short stacking energy: -416.497 Base-Backbone interact. energy: 2.574 local terms energy: -450.445878 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -84.781 flat angles C4'-P-C4' energy: -94.104 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -140.200 Dist. restrs. and SS energy: 38.071 (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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1346.080295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.080295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.822124 (E_RNA) where: Base-Base interactions energy: -963.545 where: short stacking energy: -393.237 Base-Backbone interact. energy: -2.366 local terms energy: -416.910728 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -131.237 Dist. restrs. and SS energy: 36.742 (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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1300.785489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.785489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.394315 (E_RNA) where: Base-Base interactions energy: -914.398 where: short stacking energy: -377.649 Base-Backbone interact. energy: -1.119 local terms energy: -427.877878 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -78.083 flat angles C4'-P-C4' energy: -93.689 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -131.224 Dist. restrs. and SS energy: 42.609 (S_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: 154 Temperature: 1.250000 Total energy: -1337.718731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.718731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.304025 (E_RNA) where: Base-Base interactions energy: -935.118 where: short stacking energy: -386.177 Base-Backbone interact. energy: -0.826 local terms energy: -437.359792 where: bonds (distance) C4'-P energy: -82.248 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -85.924 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -131.380 Dist. restrs. and SS energy: 35.585 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1132.065631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.065631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.501806 (E_RNA) where: Base-Base interactions energy: -807.642 where: short stacking energy: -336.106 Base-Backbone interact. energy: 1.378 local terms energy: -367.238064 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -70.438 flat angles C4'-P-C4' energy: -75.154 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -111.176 Dist. restrs. and SS energy: 41.436 (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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -884.710781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.710781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.105070 (E_RNA) where: Base-Base interactions energy: -625.982 where: short stacking energy: -227.921 Base-Backbone interact. energy: 0.606 local terms energy: -303.728312 where: bonds (distance) C4'-P energy: -80.423 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 44.394 (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: 155 Temperature: 0.900000 Total energy: -1631.925734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.925734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.842471 (E_RNA) where: Base-Base interactions energy: -1139.136 where: short stacking energy: -455.653 Base-Backbone interact. energy: -1.058 local terms energy: -537.648669 where: bonds (distance) C4'-P energy: -97.047 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -106.050 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -155.320 Dist. restrs. and SS energy: 45.917 (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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1581.009419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.009419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.875681 (E_RNA) where: Base-Base interactions energy: -1092.837 where: short stacking energy: -464.294 Base-Backbone interact. energy: -0.741 local terms energy: -515.297739 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -87.585 flat angles C4'-P-C4' energy: -106.477 flat angles P-C4'-P energy: -81.248 tors. eta vs tors. theta energy: -164.750 Dist. restrs. and SS energy: 27.866 (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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1530.104472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.104472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.607481 (E_RNA) where: Base-Base interactions energy: -1102.430 where: short stacking energy: -457.554 Base-Backbone interact. energy: 0.434 local terms energy: -466.611396 where: bonds (distance) C4'-P energy: -80.445 bonds (distance) P-C4' energy: -72.506 flat angles C4'-P-C4' energy: -94.254 flat angles P-C4'-P energy: -70.838 tors. eta vs tors. theta energy: -148.568 Dist. restrs. and SS energy: 38.503 (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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1494.672410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.672410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.269413 (E_RNA) where: Base-Base interactions energy: -1081.159 where: short stacking energy: -447.113 Base-Backbone interact. energy: -0.855 local terms energy: -448.255435 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -96.041 flat angles P-C4'-P energy: -63.997 tors. eta vs tors. theta energy: -145.949 Dist. restrs. and SS energy: 35.597 (S_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: 155 Temperature: 1.100000 Total energy: -1443.497740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.497740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.168395 (E_RNA) where: Base-Base interactions energy: -1028.656 where: short stacking energy: -403.624 Base-Backbone interact. energy: 3.857 local terms energy: -456.369601 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -83.147 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -68.851 tors. eta vs tors. theta energy: -137.910 Dist. restrs. and SS energy: 37.671 (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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1357.753819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.753819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.619631 (E_RNA) where: Base-Base interactions energy: -916.629 where: short stacking energy: -375.739 Base-Backbone interact. energy: -1.421 local terms energy: -475.568945 where: bonds (distance) C4'-P energy: -88.775 bonds (distance) P-C4' energy: -95.215 flat angles C4'-P-C4' energy: -88.804 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -137.996 Dist. restrs. and SS energy: 35.866 (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: 155 Temperature: 1.200000 Total energy: -1295.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.832734 (E_RNA) where: Base-Base interactions energy: -918.834 where: short stacking energy: -373.590 Base-Backbone interact. energy: -0.338 local terms energy: -417.660149 where: bonds (distance) C4'-P energy: -73.250 bonds (distance) P-C4' energy: -79.964 flat angles C4'-P-C4' energy: -81.207 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -123.594 Dist. restrs. and SS energy: 41.110 (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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1321.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.524577 (E_RNA) where: Base-Base interactions energy: -915.259 where: short stacking energy: -377.169 Base-Backbone interact. energy: 0.806 local terms energy: -435.072054 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -76.075 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -58.689 tors. eta vs tors. theta energy: -138.460 Dist. restrs. and SS energy: 28.048 (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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1148.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.347243 (E_RNA) where: Base-Base interactions energy: -809.487 where: short stacking energy: -325.833 Base-Backbone interact. energy: -1.480 local terms energy: -387.380183 where: bonds (distance) C4'-P energy: -92.196 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -104.604 Dist. restrs. and SS energy: 50.061 (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: 155 Temperature: 1.350000 Total energy: -888.782476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.782476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.280126 (E_RNA) where: Base-Base interactions energy: -630.978 where: short stacking energy: -285.984 Base-Backbone interact. energy: 2.996 local terms energy: -320.297516 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 59.498 (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: 156 Temperature: 0.900000 Total energy: -1610.201732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.201732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.681713 (E_RNA) where: Base-Base interactions energy: -1159.418 where: short stacking energy: -490.285 Base-Backbone interact. energy: -1.432 local terms energy: -491.832596 where: bonds (distance) C4'-P energy: -83.573 bonds (distance) P-C4' energy: -83.816 flat angles C4'-P-C4' energy: -102.165 flat angles P-C4'-P energy: -65.615 tors. eta vs tors. theta energy: -156.664 Dist. restrs. and SS energy: 42.480 (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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1582.930090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.930090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.636933 (E_RNA) where: Base-Base interactions energy: -1100.428 where: short stacking energy: -465.791 Base-Backbone interact. energy: -1.512 local terms energy: -513.696800 where: bonds (distance) C4'-P energy: -90.221 bonds (distance) P-C4' energy: -88.802 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -160.150 Dist. restrs. and SS energy: 32.707 (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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1534.145060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.145060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.354692 (E_RNA) where: Base-Base interactions energy: -1071.655 where: short stacking energy: -440.262 Base-Backbone interact. energy: -2.479 local terms energy: -499.220793 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -82.722 flat angles C4'-P-C4' energy: -106.580 flat angles P-C4'-P energy: -68.408 tors. eta vs tors. theta energy: -155.961 Dist. restrs. and SS energy: 39.210 (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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1492.548105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.548105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.183084 (E_RNA) where: Base-Base interactions energy: -1052.467 where: short stacking energy: -438.018 Base-Backbone interact. energy: -0.105 local terms energy: -471.610572 where: bonds (distance) C4'-P energy: -86.347 bonds (distance) P-C4' energy: -74.598 flat angles C4'-P-C4' energy: -98.005 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -146.755 Dist. restrs. and SS energy: 31.635 (S_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: 156 Temperature: 1.100000 Total energy: -1408.862885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.862885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.300651 (E_RNA) where: Base-Base interactions energy: -1022.512 where: short stacking energy: -394.984 Base-Backbone interact. energy: 0.656 local terms energy: -416.444748 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -86.477 flat angles P-C4'-P energy: -61.629 tors. eta vs tors. theta energy: -129.379 Dist. restrs. and SS energy: 29.438 (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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1350.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.312786 (E_RNA) where: Base-Base interactions energy: -938.942 where: short stacking energy: -400.650 Base-Backbone interact. energy: -0.593 local terms energy: -442.777536 where: bonds (distance) C4'-P energy: -79.481 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -97.798 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -136.762 Dist. restrs. and SS energy: 31.491 (S_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: 156 Temperature: 1.200000 Total energy: -1369.253505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.253505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.749084 (E_RNA) where: Base-Base interactions energy: -979.269 where: short stacking energy: -391.038 Base-Backbone interact. energy: 3.407 local terms energy: -420.886864 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -93.201 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -130.173 Dist. restrs. and SS energy: 27.496 (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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1250.073770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.073770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.801283 (E_RNA) where: Base-Base interactions energy: -878.803 where: short stacking energy: -378.498 Base-Backbone interact. energy: -1.779 local terms energy: -406.219270 where: bonds (distance) C4'-P energy: -76.808 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -122.187 Dist. restrs. and SS energy: 36.728 (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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1098.541488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.541488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.353160 (E_RNA) where: Base-Base interactions energy: -761.685 where: short stacking energy: -312.899 Base-Backbone interact. energy: -1.546 local terms energy: -367.122194 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -94.874 Dist. restrs. and SS energy: 31.812 (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: 156 Temperature: 1.350000 Total energy: -949.884388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.884388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.305257 (E_RNA) where: Base-Base interactions energy: -678.844 where: short stacking energy: -284.725 Base-Backbone interact. energy: -3.335 local terms energy: -313.126320 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -82.834 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 45.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1615.989214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.989214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.366299 (E_RNA) where: Base-Base interactions energy: -1150.628 where: short stacking energy: -484.180 Base-Backbone interact. energy: -1.023 local terms energy: -506.715836 where: bonds (distance) C4'-P energy: -92.475 bonds (distance) P-C4' energy: -83.013 flat angles C4'-P-C4' energy: -108.576 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -153.938 Dist. restrs. and SS energy: 42.377 (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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1568.799952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.799952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.328565 (E_RNA) where: Base-Base interactions energy: -1116.451 where: short stacking energy: -463.731 Base-Backbone interact. energy: -1.431 local terms energy: -492.446344 where: bonds (distance) C4'-P energy: -90.160 bonds (distance) P-C4' energy: -79.659 flat angles C4'-P-C4' energy: -96.237 flat angles P-C4'-P energy: -73.941 tors. eta vs tors. theta energy: -152.450 Dist. restrs. and SS energy: 41.529 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1573.927210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.927210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.827002 (E_RNA) where: Base-Base interactions energy: -1114.240 where: short stacking energy: -465.221 Base-Backbone interact. energy: -0.967 local terms energy: -493.620702 where: bonds (distance) C4'-P energy: -96.835 bonds (distance) P-C4' energy: -88.543 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -160.164 Dist. restrs. and SS energy: 34.900 (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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1476.250583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.250583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.656678 (E_RNA) where: Base-Base interactions energy: -1029.308 where: short stacking energy: -429.169 Base-Backbone interact. energy: 1.333 local terms energy: -482.681522 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -65.602 tors. eta vs tors. theta energy: -143.941 Dist. restrs. and SS energy: 34.406 (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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1419.311200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.311200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.623102 (E_RNA) where: Base-Base interactions energy: -995.563 where: short stacking energy: -413.543 Base-Backbone interact. energy: -1.654 local terms energy: -453.406362 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -80.347 flat angles C4'-P-C4' energy: -101.592 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -136.282 Dist. restrs. and SS energy: 31.312 (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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1369.458496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.146722 (E_RNA) where: Base-Base interactions energy: -969.198 where: short stacking energy: -400.103 Base-Backbone interact. energy: 0.289 local terms energy: -432.237974 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -85.956 flat angles P-C4'-P energy: -66.417 tors. eta vs tors. theta energy: -137.490 Dist. restrs. and SS energy: 31.688 (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: 157 Temperature: 1.200000 Total energy: -1330.180405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.180405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.946921 (E_RNA) where: Base-Base interactions energy: -967.475 where: short stacking energy: -387.910 Base-Backbone interact. energy: -0.704 local terms energy: -397.768072 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -86.161 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -125.459 Dist. restrs. and SS energy: 35.767 (S_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: 157 Temperature: 1.250000 Total energy: -1233.086045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.086045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.434648 (E_RNA) where: Base-Base interactions energy: -862.697 where: short stacking energy: -371.985 Base-Backbone interact. energy: -2.773 local terms energy: -406.964441 where: bonds (distance) C4'-P energy: -77.065 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -55.100 tors. eta vs tors. theta energy: -120.587 Dist. restrs. and SS energy: 39.349 (S_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: 157 Temperature: 1.300000 Total energy: -1132.199349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.199349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.004722 (E_RNA) where: Base-Base interactions energy: -781.739 where: short stacking energy: -342.411 Base-Backbone interact. energy: 0.218 local terms energy: -391.483396 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -67.842 flat angles C4'-P-C4' energy: -87.627 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -118.591 Dist. restrs. and SS energy: 40.805 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1035.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.426776 (E_RNA) where: Base-Base interactions energy: -721.606 where: short stacking energy: -293.039 Base-Backbone interact. energy: 2.682 local terms energy: -363.503135 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -71.735 flat angles C4'-P-C4' energy: -92.078 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -92.100 Dist. restrs. and SS energy: 47.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1625.274752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.274752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.741304 (E_RNA) where: Base-Base interactions energy: -1150.787 where: short stacking energy: -481.060 Base-Backbone interact. energy: -1.938 local terms energy: -512.017004 where: bonds (distance) C4'-P energy: -88.485 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -106.539 flat angles P-C4'-P energy: -75.744 tors. eta vs tors. theta energy: -155.902 Dist. restrs. and SS energy: 39.467 (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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1546.545645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.545645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.178484 (E_RNA) where: Base-Base interactions energy: -1094.989 where: short stacking energy: -445.950 Base-Backbone interact. energy: 4.612 local terms energy: -493.801067 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -80.635 flat angles C4'-P-C4' energy: -105.441 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -152.044 Dist. restrs. and SS energy: 37.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1575.168477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.168477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.126889 (E_RNA) where: Base-Base interactions energy: -1088.000 where: short stacking energy: -455.732 Base-Backbone interact. energy: -1.549 local terms energy: -514.577347 where: bonds (distance) C4'-P energy: -82.654 bonds (distance) P-C4' energy: -91.275 flat angles C4'-P-C4' energy: -108.957 flat angles P-C4'-P energy: -73.595 tors. eta vs tors. theta energy: -158.096 Dist. restrs. and SS energy: 28.958 (S_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: 158 Temperature: 1.050000 Total energy: -1476.317697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.317697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.631818 (E_RNA) where: Base-Base interactions energy: -1045.645 where: short stacking energy: -427.428 Base-Backbone interact. energy: -2.239 local terms energy: -465.748332 where: bonds (distance) C4'-P energy: -77.574 bonds (distance) P-C4' energy: -88.670 flat angles C4'-P-C4' energy: -88.545 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -142.252 Dist. restrs. and SS energy: 37.314 (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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1408.759534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.759534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.767566 (E_RNA) where: Base-Base interactions energy: -989.286 where: short stacking energy: -422.008 Base-Backbone interact. energy: -1.920 local terms energy: -455.561354 where: bonds (distance) C4'-P energy: -85.044 bonds (distance) P-C4' energy: -79.002 flat angles C4'-P-C4' energy: -89.743 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -146.057 Dist. restrs. and SS energy: 38.008 (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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1382.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.192516 (E_RNA) where: Base-Base interactions energy: -957.254 where: short stacking energy: -396.017 Base-Backbone interact. energy: -1.482 local terms energy: -460.455916 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -102.456 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -136.088 Dist. restrs. and SS energy: 36.478 (S_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: 158 Temperature: 1.200000 Total energy: -1351.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.535953 (E_RNA) where: Base-Base interactions energy: -965.016 where: short stacking energy: -402.194 Base-Backbone interact. energy: -1.966 local terms energy: -419.553904 where: bonds (distance) C4'-P energy: -65.038 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 35.094 (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: 158 Temperature: 1.250000 Total energy: -1248.074209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.074209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.789514 (E_RNA) where: Base-Base interactions energy: -875.598 where: short stacking energy: -378.812 Base-Backbone interact. energy: -2.327 local terms energy: -412.865072 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -85.126 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -129.335 Dist. restrs. and SS energy: 42.715 (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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1194.908092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.908092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.114686 (E_RNA) where: Base-Base interactions energy: -825.643 where: short stacking energy: -356.398 Base-Backbone interact. energy: 1.829 local terms energy: -412.301223 where: bonds (distance) C4'-P energy: -78.241 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -119.649 Dist. restrs. and SS energy: 41.207 (S_DIST_RNA) chem. 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: -1032.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.130582 (E_RNA) where: Base-Base interactions energy: -730.964 where: short stacking energy: -299.742 Base-Backbone interact. energy: 4.406 local terms energy: -349.572504 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -105.021 Dist. restrs. and SS energy: 44.124 (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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1634.202391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.202391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.663199 (E_RNA) where: Base-Base interactions energy: -1149.154 where: short stacking energy: -480.397 Base-Backbone interact. energy: -0.393 local terms energy: -524.115675 where: bonds (distance) C4'-P energy: -89.617 bonds (distance) P-C4' energy: -98.714 flat angles C4'-P-C4' energy: -99.781 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -153.080 Dist. restrs. and SS energy: 39.461 (S_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: 159 Temperature: 0.950000 Total energy: -1603.329220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.329220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.162467 (E_RNA) where: Base-Base interactions energy: -1141.455 where: short stacking energy: -480.169 Base-Backbone interact. energy: 0.958 local terms energy: -494.665395 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -106.623 flat angles P-C4'-P energy: -71.209 tors. eta vs tors. theta energy: -160.945 Dist. restrs. and SS energy: 31.833 (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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1536.936508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.936508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.272297 (E_RNA) where: Base-Base interactions energy: -1099.274 where: short stacking energy: -450.612 Base-Backbone interact. energy: -2.229 local terms energy: -471.769180 where: bonds (distance) C4'-P energy: -80.624 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -146.071 Dist. restrs. and SS energy: 36.336 (S_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: 159 Temperature: 1.050000 Total energy: -1476.142897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.778246 (E_RNA) where: Base-Base interactions energy: -1044.318 where: short stacking energy: -441.432 Base-Backbone interact. energy: -0.258 local terms energy: -466.201761 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -86.574 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -70.642 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 34.635 (S_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: 159 Temperature: 1.100000 Total energy: -1402.586818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.586818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.012875 (E_RNA) where: Base-Base interactions energy: -979.847 where: short stacking energy: -406.423 Base-Backbone interact. energy: -0.867 local terms energy: -462.299123 where: bonds (distance) C4'-P energy: -90.382 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -100.661 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -135.538 Dist. restrs. and SS energy: 40.426 (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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1394.786289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.786289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.661826 (E_RNA) where: Base-Base interactions energy: -979.168 where: short stacking energy: -411.485 Base-Backbone interact. energy: -1.501 local terms energy: -450.992456 where: bonds (distance) C4'-P energy: -78.407 bonds (distance) P-C4' energy: -77.530 flat angles C4'-P-C4' energy: -98.993 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -134.241 Dist. restrs. and SS energy: 36.876 (S_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: 159 Temperature: 1.200000 Total energy: -1363.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.438845 (E_RNA) where: Base-Base interactions energy: -963.547 where: short stacking energy: -402.867 Base-Backbone interact. energy: 1.029 local terms energy: -430.921035 where: bonds (distance) C4'-P energy: -69.841 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -96.144 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -136.726 Dist. restrs. and SS energy: 29.806 (S_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: 159 Temperature: 1.250000 Total energy: -1237.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.976437 (E_RNA) where: Base-Base interactions energy: -901.760 where: short stacking energy: -371.293 Base-Backbone interact. energy: 0.268 local terms energy: -384.484655 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -76.752 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -113.824 Dist. restrs. and SS energy: 48.125 (S_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: 159 Temperature: 1.300000 Total energy: -1172.347522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.347522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.709317 (E_RNA) where: Base-Base interactions energy: -834.621 where: short stacking energy: -345.497 Base-Backbone interact. energy: 0.160 local terms energy: -379.248193 where: bonds (distance) C4'-P energy: -71.633 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -75.455 flat angles P-C4'-P energy: -54.805 tors. eta vs tors. theta energy: -112.267 Dist. restrs. and SS energy: 41.362 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1007.264798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.264798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.027988 (E_RNA) where: Base-Base interactions energy: -718.337 where: short stacking energy: -301.324 Base-Backbone interact. energy: -1.214 local terms energy: -339.476553 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -61.371 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 51.763 (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: 160 Temperature: 0.900000 Total energy: -1634.155188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.155188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.437908 (E_RNA) where: Base-Base interactions energy: -1174.027 where: short stacking energy: -478.701 Base-Backbone interact. energy: 0.583 local terms energy: -501.993970 where: bonds (distance) C4'-P energy: -76.321 bonds (distance) P-C4' energy: -102.113 flat angles C4'-P-C4' energy: -103.411 flat angles P-C4'-P energy: -64.212 tors. eta vs tors. theta energy: -155.937 Dist. restrs. and SS energy: 41.283 (S_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: 160 Temperature: 0.950000 Total energy: -1596.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.120105 (E_RNA) where: Base-Base interactions energy: -1097.213 where: short stacking energy: -445.433 Base-Backbone interact. energy: -2.127 local terms energy: -529.780016 where: bonds (distance) C4'-P energy: -92.889 bonds (distance) P-C4' energy: -98.635 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -70.536 tors. eta vs tors. theta energy: -156.153 Dist. restrs. and SS energy: 32.406 (S_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: 160 Temperature: 1.000000 Total energy: -1506.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.586993 (E_RNA) where: Base-Base interactions energy: -1076.432 where: short stacking energy: -451.279 Base-Backbone interact. energy: -0.689 local terms energy: -466.465673 where: bonds (distance) C4'-P energy: -84.231 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -100.402 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -144.243 Dist. restrs. and SS energy: 37.400 (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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1521.526474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.526474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.847227 (E_RNA) where: Base-Base interactions energy: -1098.364 where: short stacking energy: -457.384 Base-Backbone interact. energy: 0.338 local terms energy: -459.821649 where: bonds (distance) C4'-P energy: -90.089 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -151.543 Dist. restrs. and SS energy: 36.321 (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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1403.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.234177 (E_RNA) where: Base-Base interactions energy: -1021.000 where: short stacking energy: -425.293 Base-Backbone interact. energy: -1.206 local terms energy: -429.028128 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -74.773 flat angles C4'-P-C4' energy: -91.906 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -133.044 Dist. restrs. and SS energy: 47.379 (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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1376.798529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.798529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.090327 (E_RNA) where: Base-Base interactions energy: -978.561 where: short stacking energy: -415.694 Base-Backbone interact. energy: -0.520 local terms energy: -427.009111 where: bonds (distance) C4'-P energy: -69.751 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -61.945 tors. eta vs tors. theta energy: -135.412 Dist. restrs. and SS energy: 29.292 (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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1313.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.026562 (E_RNA) where: Base-Base interactions energy: -932.559 where: short stacking energy: -369.761 Base-Backbone interact. energy: -0.089 local terms energy: -416.378670 where: bonds (distance) C4'-P energy: -77.418 bonds (distance) P-C4' energy: -74.913 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -131.495 Dist. restrs. and SS energy: 35.521 (S_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: 160 Temperature: 1.250000 Total energy: -1236.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.483656 (E_RNA) where: Base-Base interactions energy: -894.847 where: short stacking energy: -374.695 Base-Backbone interact. energy: -1.759 local terms energy: -378.876966 where: bonds (distance) C4'-P energy: -61.098 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -123.377 Dist. restrs. and SS energy: 38.873 (S_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: 160 Temperature: 1.300000 Total energy: -1154.378723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.378723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.440675 (E_RNA) where: Base-Base interactions energy: -806.264 where: short stacking energy: -329.061 Base-Backbone interact. energy: 0.455 local terms energy: -392.631278 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -81.884 flat angles C4'-P-C4' energy: -86.705 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: 44.062 (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: 160 Temperature: 1.350000 Total energy: -1001.637379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.637379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.940499 (E_RNA) where: Base-Base interactions energy: -691.879 where: short stacking energy: -287.326 Base-Backbone interact. energy: 1.267 local terms energy: -351.328821 where: bonds (distance) C4'-P energy: -77.197 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -91.249 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: 40.303 (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: 161 Temperature: 0.900000 Total energy: -1625.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.366382 (E_RNA) where: Base-Base interactions energy: -1157.953 where: short stacking energy: -483.008 Base-Backbone interact. energy: -0.962 local terms energy: -503.451937 where: bonds (distance) C4'-P energy: -78.897 bonds (distance) P-C4' energy: -96.997 flat angles C4'-P-C4' energy: -108.044 flat angles P-C4'-P energy: -60.468 tors. eta vs tors. theta energy: -159.046 Dist. restrs. and SS energy: 36.992 (S_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: 161 Temperature: 0.950000 Total energy: -1594.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.862333 (E_RNA) where: Base-Base interactions energy: -1120.358 where: short stacking energy: -456.482 Base-Backbone interact. energy: -0.725 local terms energy: -504.778925 where: bonds (distance) C4'-P energy: -87.914 bonds (distance) P-C4' energy: -89.457 flat angles C4'-P-C4' energy: -98.768 flat angles P-C4'-P energy: -71.236 tors. eta vs tors. theta energy: -157.403 Dist. restrs. and SS energy: 31.268 (S_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: 161 Temperature: 1.000000 Total energy: -1509.612164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.612164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.463697 (E_RNA) where: Base-Base interactions energy: -1057.645 where: short stacking energy: -449.003 Base-Backbone interact. energy: -0.737 local terms energy: -489.081982 where: bonds (distance) C4'-P energy: -74.530 bonds (distance) P-C4' energy: -88.359 flat angles C4'-P-C4' energy: -105.334 flat angles P-C4'-P energy: -70.660 tors. eta vs tors. theta energy: -150.199 Dist. restrs. and SS energy: 37.852 (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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1491.791799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.791799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.015923 (E_RNA) where: Base-Base interactions energy: -1054.366 where: short stacking energy: -439.794 Base-Backbone interact. energy: -2.602 local terms energy: -470.047544 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -91.637 flat angles C4'-P-C4' energy: -86.852 flat angles P-C4'-P energy: -66.491 tors. eta vs tors. theta energy: -154.572 Dist. restrs. and SS energy: 35.224 (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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1387.322874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.747325 (E_RNA) where: Base-Base interactions energy: -991.117 where: short stacking energy: -411.079 Base-Backbone interact. energy: -1.064 local terms energy: -439.565777 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -105.297 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -137.412 Dist. restrs. and SS energy: 44.424 (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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1377.016896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.016896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.152761 (E_RNA) where: Base-Base interactions energy: -985.882 where: short stacking energy: -400.593 Base-Backbone interact. energy: 2.059 local terms energy: -432.329568 where: bonds (distance) C4'-P energy: -79.460 bonds (distance) P-C4' energy: -75.780 flat angles C4'-P-C4' energy: -89.806 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -137.008 Dist. restrs. and SS energy: 39.136 (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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1325.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.272428 (E_RNA) where: Base-Base interactions energy: -927.811 where: short stacking energy: -377.078 Base-Backbone interact. energy: 0.311 local terms energy: -439.772550 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -98.432 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -139.046 Dist. restrs. and SS energy: 41.527 (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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1234.204148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.283676 (E_RNA) where: Base-Base interactions energy: -871.695 where: short stacking energy: -365.087 Base-Backbone interact. energy: -0.535 local terms energy: -404.054447 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -89.916 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -123.129 Dist. restrs. and SS energy: 42.080 (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: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1150.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.011109 (E_RNA) where: Base-Base interactions energy: -799.003 where: short stacking energy: -312.485 Base-Backbone interact. energy: -1.647 local terms energy: -386.360832 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -85.992 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -109.886 Dist. restrs. and SS energy: 36.102 (S_DIST_RNA) chem. 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: -943.563368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.563368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.967730 (E_RNA) where: Base-Base interactions energy: -639.652 where: short stacking energy: -259.917 Base-Backbone interact. energy: -1.223 local terms energy: -344.091846 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -85.161 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: 41.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1636.204978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.204978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.345877 (E_RNA) where: Base-Base interactions energy: -1163.176 where: short stacking energy: -497.442 Base-Backbone interact. energy: -0.971 local terms energy: -508.198771 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -105.073 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -156.783 Dist. restrs. and SS energy: 36.141 (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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1584.987252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.987252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.918871 (E_RNA) where: Base-Base interactions energy: -1106.134 where: short stacking energy: -450.888 Base-Backbone interact. energy: -1.295 local terms energy: -509.489636 where: bonds (distance) C4'-P energy: -74.871 bonds (distance) P-C4' energy: -97.656 flat angles C4'-P-C4' energy: -108.437 flat angles P-C4'-P energy: -72.903 tors. eta vs tors. theta energy: -155.623 Dist. restrs. and SS energy: 31.932 (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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1537.605089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.605089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.803978 (E_RNA) where: Base-Base interactions energy: -1086.527 where: short stacking energy: -457.781 Base-Backbone interact. energy: -0.952 local terms energy: -486.324137 where: bonds (distance) C4'-P energy: -94.118 bonds (distance) P-C4' energy: -82.172 flat angles C4'-P-C4' energy: -93.972 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -143.916 Dist. restrs. and SS energy: 36.199 (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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1508.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.352821 (E_RNA) where: Base-Base interactions energy: -1059.630 where: short stacking energy: -438.851 Base-Backbone interact. energy: -2.416 local terms energy: -484.306776 where: bonds (distance) C4'-P energy: -87.664 bonds (distance) P-C4' energy: -87.619 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -144.256 Dist. restrs. and SS energy: 37.888 (S_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: 162 Temperature: 1.100000 Total energy: -1403.730523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.730523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.890837 (E_RNA) where: Base-Base interactions energy: -989.405 where: short stacking energy: -427.702 Base-Backbone interact. energy: -0.753 local terms energy: -452.732217 where: bonds (distance) C4'-P energy: -82.561 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -100.433 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -138.524 Dist. restrs. and SS energy: 39.160 (S_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: 162 Temperature: 1.150000 Total energy: -1388.554355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.554355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.276713 (E_RNA) where: Base-Base interactions energy: -993.515 where: short stacking energy: -414.147 Base-Backbone interact. energy: -0.671 local terms energy: -435.091064 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -69.582 flat angles C4'-P-C4' energy: -99.438 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -136.718 Dist. restrs. and SS energy: 40.722 (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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1348.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.546416 (E_RNA) where: Base-Base interactions energy: -938.714 where: short stacking energy: -395.584 Base-Backbone interact. energy: -0.743 local terms energy: -444.088966 where: bonds (distance) C4'-P energy: -85.675 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -134.710 Dist. restrs. and SS energy: 35.207 (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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1201.304458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.304458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.619362 (E_RNA) where: Base-Base interactions energy: -854.716 where: short stacking energy: -355.440 Base-Backbone interact. energy: -0.760 local terms energy: -395.142960 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -78.134 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -119.011 Dist. restrs. and SS energy: 49.315 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1153.071699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.071699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.458634 (E_RNA) where: Base-Base interactions energy: -812.334 where: short stacking energy: -331.781 Base-Backbone interact. energy: -2.632 local terms energy: -379.492690 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -112.341 Dist. restrs. and SS energy: 41.387 (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: 162 Temperature: 1.350000 Total energy: -978.441612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.441612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.068399 (E_RNA) where: Base-Base interactions energy: -700.248 where: short stacking energy: -277.111 Base-Backbone interact. energy: -1.483 local terms energy: -319.337377 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -74.902 flat angles C4'-P-C4' energy: -73.279 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: 42.627 (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: 163 Temperature: 0.900000 Total energy: -1635.664200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.664200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.344885 (E_RNA) where: Base-Base interactions energy: -1155.583 where: short stacking energy: -465.229 Base-Backbone interact. energy: -1.077 local terms energy: -514.684505 where: bonds (distance) C4'-P energy: -88.547 bonds (distance) P-C4' energy: -89.038 flat angles C4'-P-C4' energy: -102.977 flat angles P-C4'-P energy: -76.050 tors. eta vs tors. theta energy: -158.073 Dist. restrs. and SS energy: 35.681 (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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1592.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.467794 (E_RNA) where: Base-Base interactions energy: -1124.157 where: short stacking energy: -463.065 Base-Backbone interact. energy: 2.885 local terms energy: -501.195791 where: bonds (distance) C4'-P energy: -80.015 bonds (distance) P-C4' energy: -88.551 flat angles C4'-P-C4' energy: -103.329 flat angles P-C4'-P energy: -73.102 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 29.785 (S_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: 163 Temperature: 1.000000 Total energy: -1543.966942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.966942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.367849 (E_RNA) where: Base-Base interactions energy: -1079.217 where: short stacking energy: -454.922 Base-Backbone interact. energy: -0.692 local terms energy: -503.459799 where: bonds (distance) C4'-P energy: -85.576 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -105.536 flat angles P-C4'-P energy: -80.330 tors. eta vs tors. theta energy: -153.462 Dist. restrs. and SS energy: 39.401 (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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1509.997279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.997279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.434550 (E_RNA) where: Base-Base interactions energy: -1073.711 where: short stacking energy: -439.961 Base-Backbone interact. energy: -2.265 local terms energy: -477.459135 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -74.060 flat angles C4'-P-C4' energy: -108.228 flat angles P-C4'-P energy: -62.660 tors. eta vs tors. theta energy: -151.470 Dist. restrs. and SS energy: 43.437 (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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1420.813934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.813934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.393079 (E_RNA) where: Base-Base interactions energy: -1010.304 where: short stacking energy: -432.438 Base-Backbone interact. energy: -1.709 local terms energy: -453.379565 where: bonds (distance) C4'-P energy: -78.250 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -92.290 flat angles P-C4'-P energy: -70.602 tors. eta vs tors. theta energy: -143.885 Dist. restrs. and SS energy: 44.579 (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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1410.639342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.639342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.869689 (E_RNA) where: Base-Base interactions energy: -1000.055 where: short stacking energy: -421.041 Base-Backbone interact. energy: -0.062 local terms energy: -444.752485 where: bonds (distance) C4'-P energy: -80.732 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -91.915 flat angles P-C4'-P energy: -63.107 tors. eta vs tors. theta energy: -135.344 Dist. restrs. and SS energy: 34.230 (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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1316.949346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.949346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.780867 (E_RNA) where: Base-Base interactions energy: -930.591 where: short stacking energy: -388.634 Base-Backbone interact. energy: 1.847 local terms energy: -434.037199 where: bonds (distance) C4'-P energy: -79.111 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -134.032 Dist. restrs. and SS energy: 45.832 (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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1236.379323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.379323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.944613 (E_RNA) where: Base-Base interactions energy: -897.824 where: short stacking energy: -362.425 Base-Backbone interact. energy: -4.167 local terms energy: -377.954142 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: 43.565 (S_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: 163 Temperature: 1.300000 Total energy: -1161.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.624897 (E_RNA) where: Base-Base interactions energy: -815.585 where: short stacking energy: -333.984 Base-Backbone interact. energy: 4.640 local terms energy: -382.679822 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -83.812 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -115.173 Dist. restrs. and SS energy: 32.380 (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: 163 Temperature: 1.350000 Total energy: -1042.925553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.925553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.169616 (E_RNA) where: Base-Base interactions energy: -742.453 where: short stacking energy: -300.998 Base-Backbone interact. energy: 3.499 local terms energy: -358.216391 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: 54.244 (S_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: 164 Temperature: 0.900000 Total energy: -1621.689775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.689775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.966139 (E_RNA) where: Base-Base interactions energy: -1138.066 where: short stacking energy: -476.441 Base-Backbone interact. energy: -0.753 local terms energy: -516.147064 where: bonds (distance) C4'-P energy: -89.255 bonds (distance) P-C4' energy: -94.037 flat angles C4'-P-C4' energy: -100.082 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -158.477 Dist. restrs. and SS energy: 33.276 (S_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: 164 Temperature: 0.950000 Total energy: -1601.290408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.290408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.992606 (E_RNA) where: Base-Base interactions energy: -1148.491 where: short stacking energy: -463.633 Base-Backbone interact. energy: -2.404 local terms energy: -487.097829 where: bonds (distance) C4'-P energy: -85.226 bonds (distance) P-C4' energy: -81.699 flat angles C4'-P-C4' energy: -94.747 flat angles P-C4'-P energy: -64.596 tors. eta vs tors. theta energy: -160.829 Dist. restrs. and SS energy: 36.702 (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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1519.441733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.441733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.818040 (E_RNA) where: Base-Base interactions energy: -1048.938 where: short stacking energy: -450.227 Base-Backbone interact. energy: -0.795 local terms energy: -509.085363 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -96.151 flat angles C4'-P-C4' energy: -107.595 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -150.252 Dist. restrs. and SS energy: 39.376 (S_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: 164 Temperature: 1.050000 Total energy: -1453.122255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.122255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.271394 (E_RNA) where: Base-Base interactions energy: -1021.965 where: short stacking energy: -418.349 Base-Backbone interact. energy: -3.024 local terms energy: -469.282665 where: bonds (distance) C4'-P energy: -78.598 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -102.297 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -143.627 Dist. restrs. and SS energy: 41.149 (S_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: 164 Temperature: 1.100000 Total energy: -1451.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.661848 (E_RNA) where: Base-Base interactions energy: -1020.197 where: short stacking energy: -431.991 Base-Backbone interact. energy: -3.824 local terms energy: -457.640298 where: bonds (distance) C4'-P energy: -91.672 bonds (distance) P-C4' energy: -67.386 flat angles C4'-P-C4' energy: -94.377 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -141.882 Dist. restrs. and SS energy: 30.421 (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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1401.725685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.123432 (E_RNA) where: Base-Base interactions energy: -991.583 where: short stacking energy: -421.653 Base-Backbone interact. energy: 0.921 local terms energy: -443.461078 where: bonds (distance) C4'-P energy: -77.006 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -95.785 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -142.189 Dist. restrs. and SS energy: 32.398 (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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1300.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.023295 (E_RNA) where: Base-Base interactions energy: -938.157 where: short stacking energy: -387.820 Base-Backbone interact. energy: -1.790 local terms energy: -402.076299 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -123.043 Dist. restrs. and SS energy: 41.317 (S_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: 164 Temperature: 1.250000 Total energy: -1270.088699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.088699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.587971 (E_RNA) where: Base-Base interactions energy: -886.647 where: short stacking energy: -368.540 Base-Backbone interact. energy: -1.058 local terms energy: -418.883215 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 36.499 (S_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: 164 Temperature: 1.300000 Total energy: -1117.424691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.424691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.114485 (E_RNA) where: Base-Base interactions energy: -783.028 where: short stacking energy: -346.052 Base-Backbone interact. energy: 0.112 local terms energy: -376.198337 where: bonds (distance) C4'-P energy: -80.748 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -80.450 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -108.338 Dist. restrs. and SS energy: 41.690 (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: 164 Temperature: 1.350000 Total energy: -1019.086126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.086126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.401974 (E_RNA) where: Base-Base interactions energy: -719.203 where: short stacking energy: -290.265 Base-Backbone interact. energy: 1.595 local terms energy: -344.794013 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: 43.316 (S_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: 165 Temperature: 0.900000 Total energy: -1627.907115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.907115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.120770 (E_RNA) where: Base-Base interactions energy: -1152.511 where: short stacking energy: -475.579 Base-Backbone interact. energy: -0.836 local terms energy: -503.773829 where: bonds (distance) C4'-P energy: -91.386 bonds (distance) P-C4' energy: -93.212 flat angles C4'-P-C4' energy: -92.485 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -161.421 Dist. restrs. and SS energy: 29.214 (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: 165 Temperature: 0.950000 Total energy: -1576.167806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.167806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.927653 (E_RNA) where: Base-Base interactions energy: -1119.104 where: short stacking energy: -460.058 Base-Backbone interact. energy: -0.444 local terms energy: -494.379103 where: bonds (distance) C4'-P energy: -82.659 bonds (distance) P-C4' energy: -85.869 flat angles C4'-P-C4' energy: -109.463 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -156.523 Dist. restrs. and SS energy: 37.760 (S_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: 165 Temperature: 1.000000 Total energy: -1510.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.434023 (E_RNA) where: Base-Base interactions energy: -1068.329 where: short stacking energy: -435.783 Base-Backbone interact. energy: 1.295 local terms energy: -476.399269 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -85.813 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -63.348 tors. eta vs tors. theta energy: -142.911 Dist. restrs. and SS energy: 32.865 (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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1456.312883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.312883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.730295 (E_RNA) where: Base-Base interactions energy: -1042.282 where: short stacking energy: -427.218 Base-Backbone interact. energy: -1.514 local terms energy: -447.934129 where: bonds (distance) C4'-P energy: -66.434 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -92.292 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -143.935 Dist. restrs. and SS energy: 35.417 (S_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: 165 Temperature: 1.100000 Total energy: -1439.641057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.641057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.527528 (E_RNA) where: Base-Base interactions energy: -1008.961 where: short stacking energy: -422.171 Base-Backbone interact. energy: -2.684 local terms energy: -465.881873 where: bonds (distance) C4'-P energy: -82.793 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -66.935 tors. eta vs tors. theta energy: -142.079 Dist. restrs. and SS energy: 37.886 (S_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: 165 Temperature: 1.150000 Total energy: -1420.128697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.128697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.880169 (E_RNA) where: Base-Base interactions energy: -1008.256 where: short stacking energy: -420.107 Base-Backbone interact. energy: 3.365 local terms energy: -448.989273 where: bonds (distance) C4'-P energy: -77.518 bonds (distance) P-C4' energy: -82.493 flat angles C4'-P-C4' energy: -84.535 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -145.414 Dist. restrs. and SS energy: 33.751 (S_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: 165 Temperature: 1.200000 Total energy: -1318.631595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.631595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.777212 (E_RNA) where: Base-Base interactions energy: -931.190 where: short stacking energy: -377.342 Base-Backbone interact. energy: -0.890 local terms energy: -426.696843 where: bonds (distance) C4'-P energy: -83.421 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -127.235 Dist. restrs. and SS energy: 40.146 (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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1272.608056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.608056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.352359 (E_RNA) where: Base-Base interactions energy: -914.434 where: short stacking energy: -383.509 Base-Backbone interact. energy: -0.438 local terms energy: -401.480553 where: bonds (distance) C4'-P energy: -63.102 bonds (distance) P-C4' energy: -76.733 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -135.433 Dist. restrs. and SS energy: 43.744 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1123.324675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.324675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.819617 (E_RNA) where: Base-Base interactions energy: -793.258 where: short stacking energy: -318.708 Base-Backbone interact. energy: -1.091 local terms energy: -361.470507 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -106.011 Dist. restrs. and SS energy: 32.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1015.912922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.912922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.656499 (E_RNA) where: Base-Base interactions energy: -702.184 where: short stacking energy: -298.668 Base-Backbone interact. energy: 2.843 local terms energy: -356.315245 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -75.608 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 39.744 (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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1629.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.354005 (E_RNA) where: Base-Base interactions energy: -1145.163 where: short stacking energy: -480.051 Base-Backbone interact. energy: -0.351 local terms energy: -517.840344 where: bonds (distance) C4'-P energy: -93.456 bonds (distance) P-C4' energy: -93.103 flat angles C4'-P-C4' energy: -103.302 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -160.195 Dist. restrs. and SS energy: 34.010 (S_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: 166 Temperature: 0.950000 Total energy: -1588.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.661190 (E_RNA) where: Base-Base interactions energy: -1153.917 where: short stacking energy: -478.444 Base-Backbone interact. energy: -0.564 local terms energy: -480.179830 where: bonds (distance) C4'-P energy: -85.348 bonds (distance) P-C4' energy: -82.273 flat angles C4'-P-C4' energy: -94.255 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -154.230 Dist. restrs. and SS energy: 45.870 (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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1500.170086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.170086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.782670 (E_RNA) where: Base-Base interactions energy: -1053.750 where: short stacking energy: -439.662 Base-Backbone interact. energy: 4.646 local terms energy: -479.678621 where: bonds (distance) C4'-P energy: -75.715 bonds (distance) P-C4' energy: -85.597 flat angles C4'-P-C4' energy: -96.682 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -156.666 Dist. restrs. and SS energy: 28.613 (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: 166 Temperature: 1.050000 Total energy: -1468.558609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.558609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.167532 (E_RNA) where: Base-Base interactions energy: -1027.839 where: short stacking energy: -433.947 Base-Backbone interact. energy: -2.527 local terms energy: -469.802014 where: bonds (distance) C4'-P energy: -75.554 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -102.934 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -142.507 Dist. restrs. and SS energy: 31.609 (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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1474.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.525734 (E_RNA) where: Base-Base interactions energy: -1034.888 where: short stacking energy: -434.465 Base-Backbone interact. energy: -3.774 local terms energy: -463.863622 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -64.641 tors. eta vs tors. theta energy: -145.420 Dist. restrs. and SS energy: 27.847 (S_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: 166 Temperature: 1.150000 Total energy: -1411.220747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.220747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.136599 (E_RNA) where: Base-Base interactions energy: -994.326 where: short stacking energy: -403.558 Base-Backbone interact. energy: 1.705 local terms energy: -459.515270 where: bonds (distance) C4'-P energy: -73.902 bonds (distance) P-C4' energy: -76.881 flat angles C4'-P-C4' energy: -102.176 flat angles P-C4'-P energy: -66.616 tors. eta vs tors. theta energy: -139.941 Dist. restrs. and SS energy: 40.916 (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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1324.850474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.850474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.143204 (E_RNA) where: Base-Base interactions energy: -957.400 where: short stacking energy: -386.925 Base-Backbone interact. energy: 6.488 local terms energy: -415.231237 where: bonds (distance) C4'-P energy: -76.794 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -58.212 tors. eta vs tors. theta energy: -126.302 Dist. restrs. and SS energy: 41.293 (S_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: 166 Temperature: 1.250000 Total energy: -1265.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.604985 (E_RNA) where: Base-Base interactions energy: -883.526 where: short stacking energy: -369.282 Base-Backbone interact. energy: -1.738 local terms energy: -418.341204 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -79.739 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -64.359 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: 38.287 (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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1157.021315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.021315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.904568 (E_RNA) where: Base-Base interactions energy: -794.408 where: short stacking energy: -331.994 Base-Backbone interact. energy: -2.422 local terms energy: -400.074487 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -59.188 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -119.341 Dist. restrs. and SS energy: 39.883 (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: 166 Temperature: 1.350000 Total energy: -1042.192037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.192037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.236179 (E_RNA) where: Base-Base interactions energy: -739.666 where: short stacking energy: -292.234 Base-Backbone interact. energy: 0.241 local terms energy: -349.810631 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -76.037 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -84.961 Dist. restrs. and SS energy: 47.044 (S_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: 167 Temperature: 0.900000 Total energy: -1619.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.496955 (E_RNA) where: Base-Base interactions energy: -1141.316 where: short stacking energy: -467.005 Base-Backbone interact. energy: -0.538 local terms energy: -505.642379 where: bonds (distance) C4'-P energy: -88.425 bonds (distance) P-C4' energy: -94.484 flat angles C4'-P-C4' energy: -98.508 flat angles P-C4'-P energy: -64.450 tors. eta vs tors. theta energy: -159.775 Dist. restrs. and SS energy: 28.242 (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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1611.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.726484 (E_RNA) where: Base-Base interactions energy: -1142.504 where: short stacking energy: -471.618 Base-Backbone interact. energy: -0.425 local terms energy: -507.796887 where: bonds (distance) C4'-P energy: -89.642 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -104.400 flat angles P-C4'-P energy: -75.858 tors. eta vs tors. theta energy: -158.692 Dist. restrs. and SS energy: 38.979 (S_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: 167 Temperature: 1.000000 Total energy: -1515.811214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.811214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.051561 (E_RNA) where: Base-Base interactions energy: -1053.059 where: short stacking energy: -439.212 Base-Backbone interact. energy: 0.415 local terms energy: -495.407877 where: bonds (distance) C4'-P energy: -87.266 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -100.388 flat angles P-C4'-P energy: -83.313 tors. eta vs tors. theta energy: -148.048 Dist. restrs. and SS energy: 32.240 (S_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: 167 Temperature: 1.050000 Total energy: -1510.349816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.349816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.236911 (E_RNA) where: Base-Base interactions energy: -1079.372 where: short stacking energy: -452.655 Base-Backbone interact. energy: -1.794 local terms energy: -459.071635 where: bonds (distance) C4'-P energy: -90.212 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -90.280 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -146.535 Dist. restrs. and SS energy: 29.887 (S_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: 167 Temperature: 1.100000 Total energy: -1421.868850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.868850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.185098 (E_RNA) where: Base-Base interactions energy: -1011.769 where: short stacking energy: -431.423 Base-Backbone interact. energy: 5.241 local terms energy: -448.657858 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -87.118 flat angles C4'-P-C4' energy: -89.212 flat angles P-C4'-P energy: -65.182 tors. eta vs tors. theta energy: -139.020 Dist. restrs. and SS energy: 33.316 (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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1416.783024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.783024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.228460 (E_RNA) where: Base-Base interactions energy: -997.200 where: short stacking energy: -426.856 Base-Backbone interact. energy: -2.927 local terms energy: -455.101359 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -97.910 flat angles P-C4'-P energy: -60.637 tors. eta vs tors. theta energy: -148.676 Dist. restrs. and SS energy: 38.445 (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: 167 Temperature: 1.200000 Total energy: -1294.658718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.658718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.459479 (E_RNA) where: Base-Base interactions energy: -903.556 where: short stacking energy: -364.717 Base-Backbone interact. energy: 0.613 local terms energy: -435.516409 where: bonds (distance) C4'-P energy: -77.170 bonds (distance) P-C4' energy: -82.359 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -123.156 Dist. restrs. and SS energy: 43.801 (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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1301.410335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.410335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.458800 (E_RNA) where: Base-Base interactions energy: -922.369 where: short stacking energy: -376.881 Base-Backbone interact. energy: 0.770 local terms energy: -419.860376 where: bonds (distance) C4'-P energy: -69.703 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -91.237 flat angles P-C4'-P energy: -64.275 tors. eta vs tors. theta energy: -123.842 Dist. restrs. and SS energy: 40.048 (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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1139.044863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.223672 (E_RNA) where: Base-Base interactions energy: -795.347 where: short stacking energy: -316.925 Base-Backbone interact. energy: -0.418 local terms energy: -375.458496 where: bonds (distance) C4'-P energy: -82.050 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -78.228 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -105.146 Dist. restrs. and SS energy: 32.179 (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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1041.972119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.972119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.564210 (E_RNA) where: Base-Base interactions energy: -749.645 where: short stacking energy: -291.378 Base-Backbone interact. energy: -1.085 local terms energy: -335.833872 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -75.079 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 44.592 (S_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: 168 Temperature: 0.900000 Total energy: -1612.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.459298 (E_RNA) where: Base-Base interactions energy: -1114.406 where: short stacking energy: -482.819 Base-Backbone interact. energy: -0.610 local terms energy: -531.442634 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -87.221 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -164.712 Dist. restrs. and SS energy: 33.742 (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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1609.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.241064 (E_RNA) where: Base-Base interactions energy: -1157.549 where: short stacking energy: -480.027 Base-Backbone interact. energy: -2.131 local terms energy: -487.561290 where: bonds (distance) C4'-P energy: -80.110 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -161.523 Dist. restrs. and SS energy: 37.323 (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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1520.805593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.805593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.750118 (E_RNA) where: Base-Base interactions energy: -1056.697 where: short stacking energy: -438.471 Base-Backbone interact. energy: -1.336 local terms energy: -496.717422 where: bonds (distance) C4'-P energy: -84.151 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -108.568 flat angles P-C4'-P energy: -75.463 tors. eta vs tors. theta energy: -142.506 Dist. restrs. and SS energy: 33.945 (S_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: 168 Temperature: 1.050000 Total energy: -1494.482430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.482430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.572525 (E_RNA) where: Base-Base interactions energy: -1060.852 where: short stacking energy: -427.155 Base-Backbone interact. energy: 2.463 local terms energy: -467.183871 where: bonds (distance) C4'-P energy: -76.368 bonds (distance) P-C4' energy: -71.455 flat angles C4'-P-C4' energy: -103.546 flat angles P-C4'-P energy: -71.417 tors. eta vs tors. theta energy: -144.398 Dist. restrs. and SS energy: 31.090 (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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1444.370430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.370430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.991335 (E_RNA) where: Base-Base interactions energy: -1024.295 where: short stacking energy: -422.313 Base-Backbone interact. energy: -3.132 local terms energy: -456.564662 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -95.562 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -141.290 Dist. restrs. and SS energy: 39.621 (S_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: 168 Temperature: 1.150000 Total energy: -1387.065676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.065676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.398093 (E_RNA) where: Base-Base interactions energy: -996.210 where: short stacking energy: -418.440 Base-Backbone interact. energy: -1.145 local terms energy: -431.043720 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -82.363 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -137.012 Dist. restrs. and SS energy: 41.332 (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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1308.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.043327 (E_RNA) where: Base-Base interactions energy: -922.827 where: short stacking energy: -378.878 Base-Backbone interact. energy: -2.447 local terms energy: -424.768592 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -85.763 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -124.068 Dist. restrs. and SS energy: 41.775 (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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1253.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.922963 (E_RNA) where: Base-Base interactions energy: -872.405 where: short stacking energy: -362.107 Base-Backbone interact. energy: 0.755 local terms energy: -424.272923 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -92.359 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -127.887 Dist. restrs. and SS energy: 42.730 (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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1118.542792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.542792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.484068 (E_RNA) where: Base-Base interactions energy: -801.439 where: short stacking energy: -318.462 Base-Backbone interact. energy: 0.463 local terms energy: -358.508413 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -56.495 tors. eta vs tors. theta energy: -103.857 Dist. restrs. and SS energy: 40.941 (S_DIST_RNA) chem. 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: -1105.734822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.734822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.712877 (E_RNA) where: Base-Base interactions energy: -786.412 where: short stacking energy: -312.289 Base-Backbone interact. energy: -1.135 local terms energy: -363.166190 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -76.794 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 44.978 (S_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: 169 Temperature: 0.900000 Total energy: -1635.246966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.211034 (E_RNA) where: Base-Base interactions energy: -1139.018 where: short stacking energy: -480.716 Base-Backbone interact. energy: -1.950 local terms energy: -526.243795 where: bonds (distance) C4'-P energy: -90.254 bonds (distance) P-C4' energy: -89.650 flat angles C4'-P-C4' energy: -105.048 flat angles P-C4'-P energy: -74.797 tors. eta vs tors. theta energy: -166.495 Dist. restrs. and SS energy: 31.964 (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: 169 Temperature: 0.950000 Total energy: -1612.177691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.177691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.678073 (E_RNA) where: Base-Base interactions energy: -1128.023 where: short stacking energy: -467.925 Base-Backbone interact. energy: 0.603 local terms energy: -524.257960 where: bonds (distance) C4'-P energy: -88.461 bonds (distance) P-C4' energy: -96.808 flat angles C4'-P-C4' energy: -102.648 flat angles P-C4'-P energy: -72.504 tors. eta vs tors. theta energy: -163.838 Dist. restrs. and SS energy: 39.500 (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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1514.579683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.579683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.389124 (E_RNA) where: Base-Base interactions energy: -1072.338 where: short stacking energy: -427.805 Base-Backbone interact. energy: -0.904 local terms energy: -474.146911 where: bonds (distance) C4'-P energy: -79.805 bonds (distance) P-C4' energy: -92.278 flat angles C4'-P-C4' energy: -101.538 flat angles P-C4'-P energy: -60.508 tors. eta vs tors. theta energy: -140.017 Dist. restrs. and SS energy: 32.809 (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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1465.817687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.817687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.692091 (E_RNA) where: Base-Base interactions energy: -1028.860 where: short stacking energy: -420.786 Base-Backbone interact. energy: -0.640 local terms energy: -471.191766 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -95.702 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -63.852 tors. eta vs tors. theta energy: -143.153 Dist. restrs. and SS energy: 34.874 (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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1451.785489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.785489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.804224 (E_RNA) where: Base-Base interactions energy: -1024.717 where: short stacking energy: -410.027 Base-Backbone interact. energy: 4.736 local terms energy: -470.822747 where: bonds (distance) C4'-P energy: -82.804 bonds (distance) P-C4' energy: -84.650 flat angles C4'-P-C4' energy: -94.786 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -151.505 Dist. restrs. and SS energy: 39.019 (S_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: 169 Temperature: 1.150000 Total energy: -1376.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.342011 (E_RNA) where: Base-Base interactions energy: -971.058 where: short stacking energy: -390.610 Base-Backbone interact. energy: -1.723 local terms energy: -433.561267 where: bonds (distance) C4'-P energy: -80.926 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -87.163 flat angles P-C4'-P energy: -59.935 tors. eta vs tors. theta energy: -133.099 Dist. restrs. and SS energy: 30.323 (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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1312.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.674374 (E_RNA) where: Base-Base interactions energy: -913.933 where: short stacking energy: -401.806 Base-Backbone interact. energy: -0.128 local terms energy: -438.612820 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -82.287 flat angles C4'-P-C4' energy: -97.037 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -131.251 Dist. restrs. and SS energy: 39.956 (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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1176.802844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.802844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.179834 (E_RNA) where: Base-Base interactions energy: -835.646 where: short stacking energy: -346.133 Base-Backbone interact. energy: -0.804 local terms energy: -389.730293 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -86.401 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -113.340 Dist. restrs. and SS energy: 49.377 (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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1208.576210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.576210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.803058 (E_RNA) where: Base-Base interactions energy: -875.317 where: short stacking energy: -366.131 Base-Backbone interact. energy: 2.720 local terms energy: -378.206281 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -87.250 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -115.739 Dist. restrs. and SS energy: 42.227 (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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1058.171620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.339074 (E_RNA) where: Base-Base interactions energy: -767.846 where: short stacking energy: -313.792 Base-Backbone interact. energy: 0.220 local terms energy: -338.712904 where: bonds (distance) C4'-P energy: -77.393 bonds (distance) P-C4' energy: -66.443 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: 48.167 (S_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: 170 Temperature: 0.900000 Total energy: -1623.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.893590 (E_RNA) where: Base-Base interactions energy: -1152.214 where: short stacking energy: -485.569 Base-Backbone interact. energy: -1.664 local terms energy: -499.016282 where: bonds (distance) C4'-P energy: -90.333 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -99.752 flat angles P-C4'-P energy: -63.917 tors. eta vs tors. theta energy: -158.930 Dist. restrs. and SS energy: 29.472 (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: 170 Temperature: 0.950000 Total energy: -1621.579855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.579855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.722201 (E_RNA) where: Base-Base interactions energy: -1139.900 where: short stacking energy: -462.554 Base-Backbone interact. energy: -1.399 local terms energy: -519.423012 where: bonds (distance) C4'-P energy: -83.686 bonds (distance) P-C4' energy: -102.526 flat angles C4'-P-C4' energy: -104.094 flat angles P-C4'-P energy: -71.706 tors. eta vs tors. theta energy: -157.410 Dist. restrs. and SS energy: 39.142 (S_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: 170 Temperature: 1.000000 Total energy: -1538.672543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.672543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.153874 (E_RNA) where: Base-Base interactions energy: -1054.428 where: short stacking energy: -440.125 Base-Backbone interact. energy: 0.590 local terms energy: -519.315894 where: bonds (distance) C4'-P energy: -101.277 bonds (distance) P-C4' energy: -95.184 flat angles C4'-P-C4' energy: -105.865 flat angles P-C4'-P energy: -72.786 tors. eta vs tors. theta energy: -144.205 Dist. restrs. and SS energy: 34.481 (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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1449.883471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.883471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.792783 (E_RNA) where: Base-Base interactions energy: -1008.740 where: short stacking energy: -409.576 Base-Backbone interact. energy: 0.297 local terms energy: -475.349985 where: bonds (distance) C4'-P energy: -82.548 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -93.765 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -144.710 Dist. restrs. and SS energy: 33.909 (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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1484.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.156932 (E_RNA) where: Base-Base interactions energy: -1057.758 where: short stacking energy: -427.870 Base-Backbone interact. energy: -2.376 local terms energy: -465.023218 where: bonds (distance) C4'-P energy: -78.458 bonds (distance) P-C4' energy: -83.335 flat angles C4'-P-C4' energy: -89.826 flat angles P-C4'-P energy: -74.651 tors. eta vs tors. theta energy: -138.754 Dist. restrs. and SS energy: 40.567 (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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1387.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.909702 (E_RNA) where: Base-Base interactions energy: -969.811 where: short stacking energy: -392.107 Base-Backbone interact. energy: 1.742 local terms energy: -453.840890 where: bonds (distance) C4'-P energy: -79.304 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -99.967 flat angles P-C4'-P energy: -48.918 tors. eta vs tors. theta energy: -142.235 Dist. restrs. and SS energy: 33.976 (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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1330.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.966890 (E_RNA) where: Base-Base interactions energy: -944.120 where: short stacking energy: -393.239 Base-Backbone interact. energy: -0.901 local terms energy: -429.945956 where: bonds (distance) C4'-P energy: -79.375 bonds (distance) P-C4' energy: -72.973 flat angles C4'-P-C4' energy: -84.526 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -128.780 Dist. restrs. and SS energy: 44.966 (S_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: -1213.492205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.492205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.306007 (E_RNA) where: Base-Base interactions energy: -857.813 where: short stacking energy: -372.876 Base-Backbone interact. energy: 1.931 local terms energy: -405.424236 where: bonds (distance) C4'-P energy: -73.244 bonds (distance) P-C4' energy: -64.534 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -123.857 Dist. restrs. and SS energy: 47.814 (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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1228.515589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.515589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.333648 (E_RNA) where: Base-Base interactions energy: -902.491 where: short stacking energy: -353.061 Base-Backbone interact. energy: 2.454 local terms energy: -377.297571 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -74.549 flat angles C4'-P-C4' energy: -87.939 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -121.252 Dist. restrs. and SS energy: 48.818 (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: 170 Temperature: 1.350000 Total energy: -1095.926274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.926274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.203125 (E_RNA) where: Base-Base interactions energy: -777.096 where: short stacking energy: -304.400 Base-Backbone interact. energy: -1.039 local terms energy: -361.067465 where: bonds (distance) C4'-P energy: -85.753 bonds (distance) P-C4' energy: -71.239 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -50.747 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: 43.277 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1609.055656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.055656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.651336 (E_RNA) where: Base-Base interactions energy: -1127.968 where: short stacking energy: -473.984 Base-Backbone interact. energy: -1.391 local terms energy: -509.293147 where: bonds (distance) C4'-P energy: -96.163 bonds (distance) P-C4' energy: -80.487 flat angles C4'-P-C4' energy: -93.311 flat angles P-C4'-P energy: -79.903 tors. eta vs tors. theta energy: -159.431 Dist. restrs. and SS energy: 29.596 (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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1594.816615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.816615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.891312 (E_RNA) where: Base-Base interactions energy: -1123.856 where: short stacking energy: -458.184 Base-Backbone interact. energy: -0.901 local terms energy: -510.133472 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -90.123 flat angles C4'-P-C4' energy: -102.555 flat angles P-C4'-P energy: -76.525 tors. eta vs tors. theta energy: -159.551 Dist. restrs. and SS energy: 40.075 (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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1551.122837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.122837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.618608 (E_RNA) where: Base-Base interactions energy: -1115.723 where: short stacking energy: -458.431 Base-Backbone interact. energy: -1.960 local terms energy: -466.935207 where: bonds (distance) C4'-P energy: -89.441 bonds (distance) P-C4' energy: -70.047 flat angles C4'-P-C4' energy: -94.352 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -148.372 Dist. restrs. and SS energy: 33.496 (S_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: 171 Temperature: 1.050000 Total energy: -1509.866166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.866166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.835427 (E_RNA) where: Base-Base interactions energy: -1074.765 where: short stacking energy: -451.655 Base-Backbone interact. energy: -2.548 local terms energy: -472.521976 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -89.418 flat angles C4'-P-C4' energy: -99.479 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -143.009 Dist. restrs. and SS energy: 39.969 (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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1442.158738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.158738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.971566 (E_RNA) where: Base-Base interactions energy: -1015.764 where: short stacking energy: -427.340 Base-Backbone interact. energy: -0.162 local terms energy: -463.044944 where: bonds (distance) C4'-P energy: -74.146 bonds (distance) P-C4' energy: -77.429 flat angles C4'-P-C4' energy: -100.846 flat angles P-C4'-P energy: -66.448 tors. eta vs tors. theta energy: -144.176 Dist. restrs. and SS energy: 36.813 (S_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: 171 Temperature: 1.150000 Total energy: -1370.680053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.680053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.460468 (E_RNA) where: Base-Base interactions energy: -983.900 where: short stacking energy: -397.481 Base-Backbone interact. energy: 6.810 local terms energy: -432.370612 where: bonds (distance) C4'-P energy: -78.948 bonds (distance) P-C4' energy: -82.959 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -139.681 Dist. restrs. and SS energy: 38.780 (S_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: 171 Temperature: 1.200000 Total energy: -1302.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.752546 (E_RNA) where: Base-Base interactions energy: -947.538 where: short stacking energy: -368.476 Base-Backbone interact. energy: -1.332 local terms energy: -396.882284 where: bonds (distance) C4'-P energy: -67.245 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -91.409 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -126.292 Dist. restrs. and SS energy: 43.273 (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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1258.746442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.746442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.295330 (E_RNA) where: Base-Base interactions energy: -892.640 where: short stacking energy: -359.638 Base-Backbone interact. energy: -1.154 local terms energy: -407.501566 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -62.079 tors. eta vs tors. theta energy: -124.344 Dist. restrs. and SS energy: 42.549 (S_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: 171 Temperature: 1.300000 Total energy: -1114.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.849819 (E_RNA) where: Base-Base interactions energy: -776.544 where: short stacking energy: -335.305 Base-Backbone interact. energy: -0.571 local terms energy: -386.734173 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -85.537 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -115.438 Dist. restrs. and SS energy: 49.484 (S_DIST_RNA) chem. 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: -1118.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.672995 (E_RNA) where: Base-Base interactions energy: -769.260 where: short stacking energy: -306.784 Base-Backbone interact. energy: -1.223 local terms energy: -398.190555 where: bonds (distance) C4'-P energy: -75.324 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -104.815 Dist. restrs. and SS energy: 49.817 (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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1606.382308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.382308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.489940 (E_RNA) where: Base-Base interactions energy: -1138.875 where: short stacking energy: -486.572 Base-Backbone interact. energy: -2.361 local terms energy: -491.253445 where: bonds (distance) C4'-P energy: -78.081 bonds (distance) P-C4' energy: -80.708 flat angles C4'-P-C4' energy: -100.650 flat angles P-C4'-P energy: -71.203 tors. eta vs tors. theta energy: -160.611 Dist. restrs. and SS energy: 26.108 (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: 172 Temperature: 0.950000 Total energy: -1596.266119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.266119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.510167 (E_RNA) where: Base-Base interactions energy: -1113.060 where: short stacking energy: -474.070 Base-Backbone interact. energy: -0.460 local terms energy: -521.990579 where: bonds (distance) C4'-P energy: -90.532 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -103.263 flat angles P-C4'-P energy: -76.868 tors. eta vs tors. theta energy: -159.213 Dist. restrs. and SS energy: 39.244 (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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1532.224708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.224708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.394056 (E_RNA) where: Base-Base interactions energy: -1090.577 where: short stacking energy: -435.240 Base-Backbone interact. energy: 2.562 local terms energy: -474.379008 where: bonds (distance) C4'-P energy: -72.712 bonds (distance) P-C4' energy: -87.981 flat angles C4'-P-C4' energy: -91.484 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -151.960 Dist. restrs. and SS energy: 30.169 (S_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: 172 Temperature: 1.050000 Total energy: -1489.589652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.589652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.878617 (E_RNA) where: Base-Base interactions energy: -1077.213 where: short stacking energy: -454.015 Base-Backbone interact. energy: -3.232 local terms energy: -449.433159 where: bonds (distance) C4'-P energy: -73.903 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -95.251 flat angles P-C4'-P energy: -67.360 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 40.289 (S_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: 172 Temperature: 1.100000 Total energy: -1481.555324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.555324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.577860 (E_RNA) where: Base-Base interactions energy: -1043.017 where: short stacking energy: -431.591 Base-Backbone interact. energy: 4.131 local terms energy: -477.691909 where: bonds (distance) C4'-P energy: -82.023 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -110.348 flat angles P-C4'-P energy: -66.872 tors. eta vs tors. theta energy: -139.167 Dist. restrs. and SS energy: 35.023 (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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1357.999429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.999429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.019842 (E_RNA) where: Base-Base interactions energy: -948.013 where: short stacking energy: -405.159 Base-Backbone interact. energy: 0.074 local terms energy: -447.080523 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -89.639 flat angles P-C4'-P energy: -80.767 tors. eta vs tors. theta energy: -132.679 Dist. restrs. and SS energy: 37.020 (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: 172 Temperature: 1.200000 Total energy: -1310.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.985429 (E_RNA) where: Base-Base interactions energy: -931.550 where: short stacking energy: -379.315 Base-Backbone interact. energy: -1.285 local terms energy: -421.150420 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -91.181 flat angles P-C4'-P energy: -65.233 tors. eta vs tors. theta energy: -126.605 Dist. restrs. and SS energy: 43.416 (S_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: 172 Temperature: 1.250000 Total energy: -1237.830990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.830990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.374714 (E_RNA) where: Base-Base interactions energy: -918.176 where: short stacking energy: -379.942 Base-Backbone interact. energy: 1.238 local terms energy: -361.435955 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: 40.544 (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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1177.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.263093 (E_RNA) where: Base-Base interactions energy: -819.795 where: short stacking energy: -329.670 Base-Backbone interact. energy: 0.122 local terms energy: -397.590610 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -78.598 flat angles C4'-P-C4' energy: -80.439 flat angles P-C4'-P energy: -61.229 tors. eta vs tors. theta energy: -114.106 Dist. restrs. and SS energy: 39.432 (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: 172 Temperature: 1.350000 Total energy: -1064.174782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.174782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.385878 (E_RNA) where: Base-Base interactions energy: -760.037 where: short stacking energy: -315.683 Base-Backbone interact. energy: 0.520 local terms energy: -348.868765 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 44.211 (S_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: 173 Temperature: 0.900000 Total energy: -1605.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.111418 (E_RNA) where: Base-Base interactions energy: -1112.830 where: short stacking energy: -458.213 Base-Backbone interact. energy: -1.839 local terms energy: -519.442754 where: bonds (distance) C4'-P energy: -90.590 bonds (distance) P-C4' energy: -90.818 flat angles C4'-P-C4' energy: -103.614 flat angles P-C4'-P energy: -73.803 tors. eta vs tors. theta energy: -160.618 Dist. restrs. and SS energy: 28.971 (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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1593.337248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.771655 (E_RNA) where: Base-Base interactions energy: -1143.933 where: short stacking energy: -489.755 Base-Backbone interact. energy: 0.881 local terms energy: -494.720168 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -83.765 flat angles C4'-P-C4' energy: -101.284 flat angles P-C4'-P energy: -72.925 tors. eta vs tors. theta energy: -159.665 Dist. restrs. and SS energy: 44.434 (S_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: 173 Temperature: 1.000000 Total energy: -1522.327147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.327147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.352242 (E_RNA) where: Base-Base interactions energy: -1082.247 where: short stacking energy: -449.846 Base-Backbone interact. energy: -1.357 local terms energy: -478.748924 where: bonds (distance) C4'-P energy: -87.269 bonds (distance) P-C4' energy: -85.089 flat angles C4'-P-C4' energy: -97.759 flat angles P-C4'-P energy: -63.720 tors. eta vs tors. theta energy: -144.912 Dist. restrs. and SS energy: 40.025 (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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1512.301272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.576930 (E_RNA) where: Base-Base interactions energy: -1076.319 where: short stacking energy: -461.858 Base-Backbone interact. energy: -1.852 local terms energy: -471.405201 where: bonds (distance) C4'-P energy: -83.905 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -63.729 tors. eta vs tors. theta energy: -149.144 Dist. restrs. and SS energy: 37.276 (S_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: -1467.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.557529 (E_RNA) where: Base-Base interactions energy: -1062.012 where: short stacking energy: -427.626 Base-Backbone interact. energy: -0.991 local terms energy: -443.554505 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -81.979 flat angles C4'-P-C4' energy: -87.305 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -135.451 Dist. restrs. and SS energy: 39.423 (S_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: 173 Temperature: 1.150000 Total energy: -1402.465899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.465899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.791845 (E_RNA) where: Base-Base interactions energy: -988.551 where: short stacking energy: -410.223 Base-Backbone interact. energy: -1.060 local terms energy: -450.181242 where: bonds (distance) C4'-P energy: -77.039 bonds (distance) P-C4' energy: -73.195 flat angles C4'-P-C4' energy: -95.197 flat angles P-C4'-P energy: -71.249 tors. eta vs tors. theta energy: -133.502 Dist. restrs. and SS energy: 37.326 (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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1309.997936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.997936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.004517 (E_RNA) where: Base-Base interactions energy: -922.294 where: short stacking energy: -389.768 Base-Backbone interact. energy: -1.016 local terms energy: -421.695083 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -132.011 Dist. restrs. and SS energy: 35.007 (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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1260.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.862633 (E_RNA) where: Base-Base interactions energy: -903.993 where: short stacking energy: -346.784 Base-Backbone interact. energy: -2.441 local terms energy: -394.429028 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -80.518 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -127.300 Dist. restrs. and SS energy: 40.091 (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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1120.006984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.006984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.514897 (E_RNA) where: Base-Base interactions energy: -795.645 where: short stacking energy: -334.029 Base-Backbone interact. energy: 4.476 local terms energy: -361.346498 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -116.595 Dist. restrs. and SS energy: 32.508 (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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1137.005087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.005087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.336552 (E_RNA) where: Base-Base interactions energy: -775.506 where: short stacking energy: -309.847 Base-Backbone interact. energy: 2.074 local terms energy: -399.904448 where: bonds (distance) C4'-P energy: -83.549 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -76.213 flat angles P-C4'-P energy: -65.139 tors. eta vs tors. theta energy: -101.004 Dist. restrs. and SS energy: 36.331 (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: 174 Temperature: 0.900000 Total energy: -1611.789930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.789930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.227830 (E_RNA) where: Base-Base interactions energy: -1118.547 where: short stacking energy: -453.483 Base-Backbone interact. energy: -1.915 local terms energy: -530.765420 where: bonds (distance) C4'-P energy: -97.266 bonds (distance) P-C4' energy: -92.017 flat angles C4'-P-C4' energy: -107.001 flat angles P-C4'-P energy: -73.314 tors. eta vs tors. theta energy: -161.167 Dist. restrs. and SS energy: 39.438 (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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1573.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.707820 (E_RNA) where: Base-Base interactions energy: -1117.964 where: short stacking energy: -456.142 Base-Backbone interact. energy: -0.728 local terms energy: -483.016170 where: bonds (distance) C4'-P energy: -84.824 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -94.985 flat angles P-C4'-P energy: -67.027 tors. eta vs tors. theta energy: -155.084 Dist. restrs. and SS energy: 27.793 (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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1548.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.316011 (E_RNA) where: Base-Base interactions energy: -1094.278 where: short stacking energy: -461.275 Base-Backbone interact. energy: 2.233 local terms energy: -490.270502 where: bonds (distance) C4'-P energy: -82.326 bonds (distance) P-C4' energy: -95.518 flat angles C4'-P-C4' energy: -93.202 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -145.812 Dist. restrs. and SS energy: 33.736 (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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1497.782587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.782587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.667231 (E_RNA) where: Base-Base interactions energy: -1067.343 where: short stacking energy: -441.857 Base-Backbone interact. energy: -2.253 local terms energy: -464.071409 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -84.159 flat angles C4'-P-C4' energy: -100.673 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -142.283 Dist. restrs. and SS energy: 35.885 (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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1462.482898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.482898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.599745 (E_RNA) where: Base-Base interactions energy: -1019.377 where: short stacking energy: -426.486 Base-Backbone interact. energy: -1.436 local terms energy: -481.787122 where: bonds (distance) C4'-P energy: -80.544 bonds (distance) P-C4' energy: -90.516 flat angles C4'-P-C4' energy: -103.706 flat angles P-C4'-P energy: -66.211 tors. eta vs tors. theta energy: -140.810 Dist. restrs. and SS energy: 40.117 (S_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: 174 Temperature: 1.150000 Total energy: -1345.757572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.757572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.312342 (E_RNA) where: Base-Base interactions energy: -959.031 where: short stacking energy: -390.913 Base-Backbone interact. energy: -1.115 local terms energy: -424.165924 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -83.736 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -128.507 Dist. restrs. and SS energy: 38.555 (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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1321.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.731973 (E_RNA) where: Base-Base interactions energy: -940.296 where: short stacking energy: -393.159 Base-Backbone interact. energy: -1.072 local terms energy: -424.363962 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -95.595 flat angles C4'-P-C4' energy: -74.593 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -125.332 Dist. restrs. and SS energy: 43.895 (S_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: 174 Temperature: 1.250000 Total energy: -1156.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.908761 (E_RNA) where: Base-Base interactions energy: -821.119 where: short stacking energy: -344.166 Base-Backbone interact. energy: -1.593 local terms energy: -377.196670 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -106.391 Dist. restrs. and SS energy: 43.277 (S_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: 174 Temperature: 1.300000 Total energy: -1185.804020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.804020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.453446 (E_RNA) where: Base-Base interactions energy: -826.506 where: short stacking energy: -348.517 Base-Backbone interact. energy: -0.051 local terms energy: -388.896507 where: bonds (distance) C4'-P energy: -87.658 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -115.602 Dist. restrs. and SS energy: 29.649 (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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1130.498558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.498558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.497742 (E_RNA) where: Base-Base interactions energy: -822.065 where: short stacking energy: -347.111 Base-Backbone interact. energy: -0.344 local terms energy: -350.088631 where: bonds (distance) C4'-P energy: -70.649 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -82.182 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -111.144 Dist. restrs. and SS energy: 41.999 (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: 175 Temperature: 0.900000 Total energy: -1613.923489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.923489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.736567 (E_RNA) where: Base-Base interactions energy: -1137.058 where: short stacking energy: -482.808 Base-Backbone interact. energy: 0.261 local terms energy: -517.939131 where: bonds (distance) C4'-P energy: -82.749 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -104.361 flat angles P-C4'-P energy: -74.651 tors. eta vs tors. theta energy: -160.332 Dist. restrs. and SS energy: 40.813 (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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1578.182897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.182897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.786220 (E_RNA) where: Base-Base interactions energy: -1097.446 where: short stacking energy: -466.454 Base-Backbone interact. energy: -1.000 local terms energy: -514.340111 where: bonds (distance) C4'-P energy: -90.372 bonds (distance) P-C4' energy: -91.064 flat angles C4'-P-C4' energy: -102.679 flat angles P-C4'-P energy: -77.575 tors. eta vs tors. theta energy: -152.650 Dist. restrs. and SS energy: 34.603 (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: 175 Temperature: 1.000000 Total energy: -1554.496486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.496486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.208883 (E_RNA) where: Base-Base interactions energy: -1094.491 where: short stacking energy: -451.128 Base-Backbone interact. energy: -1.619 local terms energy: -484.098427 where: bonds (distance) C4'-P energy: -82.596 bonds (distance) P-C4' energy: -93.176 flat angles C4'-P-C4' energy: -91.283 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -156.455 Dist. restrs. and SS energy: 25.712 (S_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: 175 Temperature: 1.050000 Total energy: -1483.322045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.737223 (E_RNA) where: Base-Base interactions energy: -1046.677 where: short stacking energy: -442.520 Base-Backbone interact. energy: 1.527 local terms energy: -465.587672 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -97.384 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -144.823 Dist. restrs. and SS energy: 27.415 (S_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: 175 Temperature: 1.100000 Total energy: -1425.815857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.815857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.945526 (E_RNA) where: Base-Base interactions energy: -1012.727 where: short stacking energy: -412.293 Base-Backbone interact. energy: 1.750 local terms energy: -451.968175 where: bonds (distance) C4'-P energy: -82.765 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -72.360 tors. eta vs tors. theta energy: -132.543 Dist. restrs. and SS energy: 37.130 (S_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: 175 Temperature: 1.150000 Total energy: -1361.316388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.316388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.056862 (E_RNA) where: Base-Base interactions energy: -992.221 where: short stacking energy: -409.258 Base-Backbone interact. energy: 2.974 local terms energy: -408.809802 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -81.068 flat angles C4'-P-C4' energy: -85.237 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -131.326 Dist. restrs. and SS energy: 36.740 (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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1315.938460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.938460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.961833 (E_RNA) where: Base-Base interactions energy: -944.964 where: short stacking energy: -392.259 Base-Backbone interact. energy: -2.184 local terms energy: -413.814273 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -77.286 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -121.501 Dist. restrs. and SS energy: 45.023 (S_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: 175 Temperature: 1.250000 Total energy: -1153.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.920819 (E_RNA) where: Base-Base interactions energy: -814.517 where: short stacking energy: -308.471 Base-Backbone interact. energy: 2.563 local terms energy: -382.966499 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -82.096 flat angles C4'-P-C4' energy: -67.888 flat angles P-C4'-P energy: -63.080 tors. eta vs tors. theta energy: -105.827 Dist. restrs. and SS energy: 41.385 (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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1160.172925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.172925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.692509 (E_RNA) where: Base-Base interactions energy: -808.798 where: short stacking energy: -299.205 Base-Backbone interact. energy: 1.137 local terms energy: -393.031639 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -91.109 flat angles P-C4'-P energy: -54.727 tors. eta vs tors. theta energy: -100.329 Dist. restrs. and SS energy: 40.520 (S_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: 175 Temperature: 1.350000 Total energy: -1062.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.592364 (E_RNA) where: Base-Base interactions energy: -741.947 where: short stacking energy: -302.205 Base-Backbone interact. energy: -2.259 local terms energy: -365.386241 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -96.672 Dist. restrs. and SS energy: 47.389 (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: 176 Temperature: 0.900000 Total energy: -1621.351791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.351791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.086000 (E_RNA) where: Base-Base interactions energy: -1118.993 where: short stacking energy: -451.848 Base-Backbone interact. energy: -0.694 local terms energy: -539.398629 where: bonds (distance) C4'-P energy: -97.478 bonds (distance) P-C4' energy: -101.686 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -77.980 tors. eta vs tors. theta energy: -151.796 Dist. restrs. and SS energy: 37.734 (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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1574.626538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.626538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.995429 (E_RNA) where: Base-Base interactions energy: -1082.310 where: short stacking energy: -461.169 Base-Backbone interact. energy: -1.454 local terms energy: -527.231217 where: bonds (distance) C4'-P energy: -99.572 bonds (distance) P-C4' energy: -101.255 flat angles C4'-P-C4' energy: -104.101 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -149.778 Dist. restrs. and SS energy: 36.369 (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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1544.756849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.756849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.425825 (E_RNA) where: Base-Base interactions energy: -1079.765 where: short stacking energy: -439.444 Base-Backbone interact. energy: -0.685 local terms energy: -492.975021 where: bonds (distance) C4'-P energy: -87.840 bonds (distance) P-C4' energy: -84.270 flat angles C4'-P-C4' energy: -97.552 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -153.554 Dist. restrs. and SS energy: 28.669 (S_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: 176 Temperature: 1.050000 Total energy: -1479.464155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.464155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.999308 (E_RNA) where: Base-Base interactions energy: -1005.113 where: short stacking energy: -414.686 Base-Backbone interact. energy: -1.621 local terms energy: -497.265335 where: bonds (distance) C4'-P energy: -95.297 bonds (distance) P-C4' energy: -91.898 flat angles C4'-P-C4' energy: -104.613 flat angles P-C4'-P energy: -62.603 tors. eta vs tors. theta energy: -142.854 Dist. restrs. and SS energy: 24.535 (S_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: 176 Temperature: 1.100000 Total energy: -1437.888571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.045118 (E_RNA) where: Base-Base interactions energy: -1038.599 where: short stacking energy: -438.036 Base-Backbone interact. energy: -0.674 local terms energy: -439.772138 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -80.213 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -63.441 tors. eta vs tors. theta energy: -145.580 Dist. restrs. and SS energy: 41.157 (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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1341.527457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.527457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.644109 (E_RNA) where: Base-Base interactions energy: -941.752 where: short stacking energy: -402.273 Base-Backbone interact. energy: -0.726 local terms energy: -427.166219 where: bonds (distance) C4'-P energy: -82.657 bonds (distance) P-C4' energy: -75.731 flat angles C4'-P-C4' energy: -88.815 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -127.754 Dist. restrs. and SS energy: 28.117 (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: 176 Temperature: 1.200000 Total energy: -1344.966555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.966555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.994002 (E_RNA) where: Base-Base interactions energy: -948.853 where: short stacking energy: -394.300 Base-Backbone interact. energy: -1.507 local terms energy: -429.633123 where: bonds (distance) C4'-P energy: -75.809 bonds (distance) P-C4' energy: -83.577 flat angles C4'-P-C4' energy: -90.335 flat angles P-C4'-P energy: -52.364 tors. eta vs tors. theta energy: -127.547 Dist. restrs. and SS energy: 35.027 (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: 176 Temperature: 1.250000 Total energy: -1150.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.287033 (E_RNA) where: Base-Base interactions energy: -817.144 where: short stacking energy: -328.856 Base-Backbone interact. energy: 1.121 local terms energy: -364.264037 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -86.790 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -101.398 Dist. restrs. and SS energy: 30.040 (S_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: 176 Temperature: 1.300000 Total energy: -1191.054020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.054020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.790355 (E_RNA) where: Base-Base interactions energy: -844.204 where: short stacking energy: -346.248 Base-Backbone interact. energy: -0.015 local terms energy: -391.571555 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -91.573 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -109.029 Dist. restrs. and SS energy: 44.736 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1020.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.901213 (E_RNA) where: Base-Base interactions energy: -716.390 where: short stacking energy: -309.193 Base-Backbone interact. energy: 2.045 local terms energy: -342.556761 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -108.465 Dist. restrs. and SS energy: 36.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1612.985602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.985602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.955253 (E_RNA) where: Base-Base interactions energy: -1142.900 where: short stacking energy: -473.679 Base-Backbone interact. energy: -0.224 local terms energy: -506.830641 where: bonds (distance) C4'-P energy: -78.671 bonds (distance) P-C4' energy: -92.714 flat angles C4'-P-C4' energy: -103.820 flat angles P-C4'-P energy: -75.590 tors. eta vs tors. theta energy: -156.036 Dist. restrs. and SS energy: 36.970 (S_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: 177 Temperature: 0.950000 Total energy: -1575.876128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.876128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.563542 (E_RNA) where: Base-Base interactions energy: -1110.456 where: short stacking energy: -466.049 Base-Backbone interact. energy: -1.900 local terms energy: -493.207888 where: bonds (distance) C4'-P energy: -88.491 bonds (distance) P-C4' energy: -87.398 flat angles C4'-P-C4' energy: -89.956 flat angles P-C4'-P energy: -69.472 tors. eta vs tors. theta energy: -157.891 Dist. restrs. and SS energy: 29.687 (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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1538.504060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.504060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.174769 (E_RNA) where: Base-Base interactions energy: -1084.824 where: short stacking energy: -463.351 Base-Backbone interact. energy: 0.516 local terms energy: -488.867186 where: bonds (distance) C4'-P energy: -86.871 bonds (distance) P-C4' energy: -91.323 flat angles C4'-P-C4' energy: -97.213 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -151.560 Dist. restrs. and SS energy: 34.671 (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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1500.903968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.903968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.566270 (E_RNA) where: Base-Base interactions energy: -1055.586 where: short stacking energy: -444.879 Base-Backbone interact. energy: -1.553 local terms energy: -474.427736 where: bonds (distance) C4'-P energy: -74.124 bonds (distance) P-C4' energy: -92.930 flat angles C4'-P-C4' energy: -99.374 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -149.317 Dist. restrs. and SS energy: 30.662 (S_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: 177 Temperature: 1.100000 Total energy: -1443.162288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.162288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.263498 (E_RNA) where: Base-Base interactions energy: -1025.161 where: short stacking energy: -418.282 Base-Backbone interact. energy: -0.543 local terms energy: -457.559521 where: bonds (distance) C4'-P energy: -81.498 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -92.165 flat angles P-C4'-P energy: -64.096 tors. eta vs tors. theta energy: -138.050 Dist. restrs. and SS energy: 40.101 (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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1372.035175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.035175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.019689 (E_RNA) where: Base-Base interactions energy: -935.392 where: short stacking energy: -390.309 Base-Backbone interact. energy: -0.844 local terms energy: -468.783255 where: bonds (distance) C4'-P energy: -78.480 bonds (distance) P-C4' energy: -98.099 flat angles C4'-P-C4' energy: -94.391 flat angles P-C4'-P energy: -67.454 tors. eta vs tors. theta energy: -130.359 Dist. restrs. and SS energy: 32.985 (S_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: 177 Temperature: 1.200000 Total energy: -1344.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.602873 (E_RNA) where: Base-Base interactions energy: -958.478 where: short stacking energy: -403.426 Base-Backbone interact. energy: -0.907 local terms energy: -421.218283 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -72.152 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -135.096 Dist. restrs. and SS energy: 36.514 (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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1202.215808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.215808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.019145 (E_RNA) where: Base-Base interactions energy: -869.098 where: short stacking energy: -352.298 Base-Backbone interact. energy: -0.121 local terms energy: -377.799627 where: bonds (distance) C4'-P energy: -68.850 bonds (distance) P-C4' energy: -75.715 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -118.214 Dist. restrs. and SS energy: 44.803 (S_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: 177 Temperature: 1.300000 Total energy: -1135.698918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.698918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.004719 (E_RNA) where: Base-Base interactions energy: -790.661 where: short stacking energy: -322.352 Base-Backbone interact. energy: 0.863 local terms energy: -380.206261 where: bonds (distance) C4'-P energy: -84.978 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -111.598 Dist. restrs. and SS energy: 34.306 (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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1069.795923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.795923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.103421 (E_RNA) where: Base-Base interactions energy: -735.150 where: short stacking energy: -311.637 Base-Backbone interact. energy: -1.514 local terms energy: -362.440145 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -82.468 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -101.752 Dist. restrs. and SS energy: 29.307 (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: 178 Temperature: 0.900000 Total energy: -1617.747696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.747696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.399207 (E_RNA) where: Base-Base interactions energy: -1146.948 where: short stacking energy: -492.838 Base-Backbone interact. energy: 0.710 local terms energy: -511.161253 where: bonds (distance) C4'-P energy: -89.813 bonds (distance) P-C4' energy: -82.047 flat angles C4'-P-C4' energy: -107.152 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -156.960 Dist. restrs. and SS energy: 39.652 (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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1586.937070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.244950 (E_RNA) where: Base-Base interactions energy: -1093.588 where: short stacking energy: -463.215 Base-Backbone interact. energy: -1.150 local terms energy: -518.507828 where: bonds (distance) C4'-P energy: -91.319 bonds (distance) P-C4' energy: -96.747 flat angles C4'-P-C4' energy: -97.922 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -156.775 Dist. restrs. and SS energy: 26.308 (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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1540.205651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.205651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.158789 (E_RNA) where: Base-Base interactions energy: -1095.676 where: short stacking energy: -447.613 Base-Backbone interact. energy: 0.147 local terms energy: -475.630068 where: bonds (distance) C4'-P energy: -77.723 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -106.245 flat angles P-C4'-P energy: -78.483 tors. eta vs tors. theta energy: -148.882 Dist. restrs. and SS energy: 30.953 (S_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: 178 Temperature: 1.050000 Total energy: -1498.892216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.892216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.695589 (E_RNA) where: Base-Base interactions energy: -1073.709 where: short stacking energy: -435.814 Base-Backbone interact. energy: -0.197 local terms energy: -465.789396 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -93.371 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -146.597 Dist. restrs. and SS energy: 40.803 (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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1460.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.286298 (E_RNA) where: Base-Base interactions energy: -1033.494 where: short stacking energy: -434.859 Base-Backbone interact. energy: 1.214 local terms energy: -465.007047 where: bonds (distance) C4'-P energy: -70.664 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -99.125 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -143.914 Dist. restrs. and SS energy: 37.144 (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: 178 Temperature: 1.150000 Total energy: -1406.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.393256 (E_RNA) where: Base-Base interactions energy: -981.389 where: short stacking energy: -420.849 Base-Backbone interact. energy: -1.119 local terms energy: -462.885831 where: bonds (distance) C4'-P energy: -93.278 bonds (distance) P-C4' energy: -76.818 flat angles C4'-P-C4' energy: -96.569 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -140.693 Dist. restrs. and SS energy: 38.492 (S_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: 178 Temperature: 1.200000 Total energy: -1308.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.561610 (E_RNA) where: Base-Base interactions energy: -926.677 where: short stacking energy: -391.308 Base-Backbone interact. energy: 4.550 local terms energy: -420.434516 where: bonds (distance) C4'-P energy: -81.340 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -87.201 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -127.376 Dist. restrs. and SS energy: 34.092 (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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1282.794979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.794979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.298541 (E_RNA) where: Base-Base interactions energy: -919.003 where: short stacking energy: -376.929 Base-Backbone interact. energy: -0.673 local terms energy: -396.622409 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -126.543 Dist. restrs. and SS energy: 33.504 (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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1161.205464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.205464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.974130 (E_RNA) where: Base-Base interactions energy: -823.982 where: short stacking energy: -333.311 Base-Backbone interact. energy: -0.268 local terms energy: -374.724374 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -71.905 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -110.280 Dist. restrs. and SS energy: 37.769 (S_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: 178 Temperature: 1.350000 Total energy: -1108.567547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.567547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.920163 (E_RNA) where: Base-Base interactions energy: -788.016 where: short stacking energy: -330.122 Base-Backbone interact. energy: -0.821 local terms energy: -355.083011 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -103.446 Dist. restrs. and SS energy: 35.353 (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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1620.941940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.941940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.462940 (E_RNA) where: Base-Base interactions energy: -1159.896 where: short stacking energy: -468.085 Base-Backbone interact. energy: -1.025 local terms energy: -499.541514 where: bonds (distance) C4'-P energy: -92.965 bonds (distance) P-C4' energy: -87.471 flat angles C4'-P-C4' energy: -91.660 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -154.862 Dist. restrs. and SS energy: 39.521 (S_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: 179 Temperature: 0.950000 Total energy: -1587.261066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.261066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.043184 (E_RNA) where: Base-Base interactions energy: -1110.649 where: short stacking energy: -449.569 Base-Backbone interact. energy: -0.666 local terms energy: -508.727548 where: bonds (distance) C4'-P energy: -90.948 bonds (distance) P-C4' energy: -85.976 flat angles C4'-P-C4' energy: -99.200 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -160.290 Dist. restrs. and SS energy: 32.782 (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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1522.740986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.740986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.322754 (E_RNA) where: Base-Base interactions energy: -1057.726 where: short stacking energy: -443.981 Base-Backbone interact. energy: 3.791 local terms energy: -497.387855 where: bonds (distance) C4'-P energy: -87.519 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -105.880 flat angles P-C4'-P energy: -73.978 tors. eta vs tors. theta energy: -151.791 Dist. restrs. and SS energy: 28.582 (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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1493.609901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.609901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.798053 (E_RNA) where: Base-Base interactions energy: -1056.036 where: short stacking energy: -419.282 Base-Backbone interact. energy: 1.293 local terms energy: -472.055020 where: bonds (distance) C4'-P energy: -82.982 bonds (distance) P-C4' energy: -78.074 flat angles C4'-P-C4' energy: -103.156 flat angles P-C4'-P energy: -65.081 tors. eta vs tors. theta energy: -142.761 Dist. restrs. and SS energy: 33.188 (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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1457.753289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.753289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.790393 (E_RNA) where: Base-Base interactions energy: -1033.317 where: short stacking energy: -403.916 Base-Backbone interact. energy: 0.761 local terms energy: -466.233432 where: bonds (distance) C4'-P energy: -90.144 bonds (distance) P-C4' energy: -79.262 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -139.126 Dist. restrs. and SS energy: 41.037 (S_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: 179 Temperature: 1.150000 Total energy: -1391.362612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.362612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.736432 (E_RNA) where: Base-Base interactions energy: -984.551 where: short stacking energy: -416.253 Base-Backbone interact. energy: -1.954 local terms energy: -441.231670 where: bonds (distance) C4'-P energy: -78.378 bonds (distance) P-C4' energy: -74.170 flat angles C4'-P-C4' energy: -97.377 flat angles P-C4'-P energy: -52.218 tors. eta vs tors. theta energy: -139.088 Dist. restrs. and SS energy: 36.374 (S_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: 179 Temperature: 1.200000 Total energy: -1317.376670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.376670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.098468 (E_RNA) where: Base-Base interactions energy: -948.322 where: short stacking energy: -373.174 Base-Backbone interact. energy: 1.343 local terms energy: -406.118871 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -78.308 flat angles C4'-P-C4' energy: -81.063 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -111.729 Dist. restrs. and SS energy: 35.722 (S_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: 179 Temperature: 1.250000 Total energy: -1275.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.167270 (E_RNA) where: Base-Base interactions energy: -898.930 where: short stacking energy: -387.538 Base-Backbone interact. energy: -1.592 local terms energy: -411.644558 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -84.268 flat angles C4'-P-C4' energy: -84.925 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -122.038 Dist. restrs. and SS energy: 36.230 (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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1147.733450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.733450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.217158 (E_RNA) where: Base-Base interactions energy: -811.393 where: short stacking energy: -339.230 Base-Backbone interact. energy: -0.158 local terms energy: -379.665577 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -78.470 flat angles P-C4'-P energy: -61.928 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 43.484 (S_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: 179 Temperature: 1.350000 Total energy: -1079.309621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.309621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.108303 (E_RNA) where: Base-Base interactions energy: -753.324 where: short stacking energy: -307.278 Base-Backbone interact. energy: 0.850 local terms energy: -362.633416 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -75.197 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -104.796 Dist. restrs. and SS energy: 35.799 (S_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: 180 Temperature: 0.900000 Total energy: -1627.789280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.789280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.258647 (E_RNA) where: Base-Base interactions energy: -1167.070 where: short stacking energy: -494.826 Base-Backbone interact. energy: -0.830 local terms energy: -494.358354 where: bonds (distance) C4'-P energy: -83.466 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -102.518 flat angles P-C4'-P energy: -73.686 tors. eta vs tors. theta energy: -159.410 Dist. restrs. and SS energy: 34.469 (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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1582.809756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.809756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.245781 (E_RNA) where: Base-Base interactions energy: -1122.341 where: short stacking energy: -463.296 Base-Backbone interact. energy: -1.441 local terms energy: -500.463683 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -97.491 flat angles P-C4'-P energy: -64.344 tors. eta vs tors. theta energy: -157.188 Dist. restrs. and SS energy: 41.436 (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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1518.992485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.992485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.477907 (E_RNA) where: Base-Base interactions energy: -1074.025 where: short stacking energy: -454.070 Base-Backbone interact. energy: -0.964 local terms energy: -474.489015 where: bonds (distance) C4'-P energy: -73.392 bonds (distance) P-C4' energy: -80.903 flat angles C4'-P-C4' energy: -102.158 flat angles P-C4'-P energy: -70.344 tors. eta vs tors. theta energy: -147.691 Dist. restrs. and SS energy: 30.485 (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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1481.287678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.287678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.162458 (E_RNA) where: Base-Base interactions energy: -1038.278 where: short stacking energy: -423.173 Base-Backbone interact. energy: -0.664 local terms energy: -479.220433 where: bonds (distance) C4'-P energy: -83.890 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -94.331 flat angles P-C4'-P energy: -65.505 tors. eta vs tors. theta energy: -143.606 Dist. restrs. and SS energy: 36.875 (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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1462.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.024134 (E_RNA) where: Base-Base interactions energy: -1049.465 where: short stacking energy: -423.639 Base-Backbone interact. energy: -2.387 local terms energy: -444.172563 where: bonds (distance) C4'-P energy: -85.587 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -133.625 Dist. restrs. and SS energy: 33.060 (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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1425.288261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.288261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.589852 (E_RNA) where: Base-Base interactions energy: -1008.408 where: short stacking energy: -408.003 Base-Backbone interact. energy: -0.081 local terms energy: -454.100196 where: bonds (distance) C4'-P energy: -79.153 bonds (distance) P-C4' energy: -82.361 flat angles C4'-P-C4' energy: -90.874 flat angles P-C4'-P energy: -65.303 tors. eta vs tors. theta energy: -136.410 Dist. restrs. and SS energy: 37.302 (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: 180 Temperature: 1.200000 Total energy: -1314.691645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.691645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.850999 (E_RNA) where: Base-Base interactions energy: -928.541 where: short stacking energy: -394.386 Base-Backbone interact. energy: -1.674 local terms energy: -426.636221 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -94.793 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -134.051 Dist. restrs. and SS energy: 42.159 (S_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: 180 Temperature: 1.250000 Total energy: -1301.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.634562 (E_RNA) where: Base-Base interactions energy: -916.989 where: short stacking energy: -368.379 Base-Backbone interact. energy: 2.294 local terms energy: -423.939633 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -92.209 flat angles P-C4'-P energy: -64.855 tors. eta vs tors. theta energy: -122.994 Dist. restrs. and SS energy: 37.017 (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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1110.737739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.737739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.461204 (E_RNA) where: Base-Base interactions energy: -817.038 where: short stacking energy: -323.148 Base-Backbone interact. energy: 2.272 local terms energy: -327.695709 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 31.723 (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: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1036.935685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.935685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.534518 (E_RNA) where: Base-Base interactions energy: -743.716 where: short stacking energy: -312.114 Base-Backbone interact. energy: 3.447 local terms energy: -338.266017 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -98.611 Dist. restrs. and SS energy: 41.599 (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: 181 Temperature: 0.900000 Total energy: -1591.440481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.440481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.140211 (E_RNA) where: Base-Base interactions energy: -1111.951 where: short stacking energy: -476.357 Base-Backbone interact. energy: -1.114 local terms energy: -508.074808 where: bonds (distance) C4'-P energy: -79.934 bonds (distance) P-C4' energy: -91.761 flat angles C4'-P-C4' energy: -101.940 flat angles P-C4'-P energy: -74.074 tors. eta vs tors. theta energy: -160.366 Dist. restrs. and SS energy: 29.700 (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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1602.038174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.038174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.265303 (E_RNA) where: Base-Base interactions energy: -1135.512 where: short stacking energy: -482.940 Base-Backbone interact. energy: -1.777 local terms energy: -509.976138 where: bonds (distance) C4'-P energy: -90.100 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -101.077 flat angles P-C4'-P energy: -76.451 tors. eta vs tors. theta energy: -158.422 Dist. restrs. and SS energy: 45.227 (S_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: 181 Temperature: 1.000000 Total energy: -1524.672293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.672293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.360428 (E_RNA) where: Base-Base interactions energy: -1071.776 where: short stacking energy: -431.345 Base-Backbone interact. energy: 0.888 local terms energy: -482.472592 where: bonds (distance) C4'-P energy: -76.682 bonds (distance) P-C4' energy: -93.273 flat angles C4'-P-C4' energy: -98.174 flat angles P-C4'-P energy: -71.931 tors. eta vs tors. theta energy: -142.413 Dist. restrs. and SS energy: 28.688 (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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1448.460990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.460990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.946672 (E_RNA) where: Base-Base interactions energy: -1025.450 where: short stacking energy: -417.737 Base-Backbone interact. energy: -1.934 local terms energy: -456.562224 where: bonds (distance) C4'-P energy: -84.046 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -137.080 Dist. restrs. and SS energy: 35.486 (S_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: 181 Temperature: 1.100000 Total energy: -1444.434372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.434372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.389157 (E_RNA) where: Base-Base interactions energy: -1010.403 where: short stacking energy: -415.038 Base-Backbone interact. energy: -1.805 local terms energy: -467.181918 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -92.367 flat angles P-C4'-P energy: -71.219 tors. eta vs tors. theta energy: -141.090 Dist. restrs. and SS energy: 34.955 (S_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: 181 Temperature: 1.150000 Total energy: -1406.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.954779 (E_RNA) where: Base-Base interactions energy: -988.418 where: short stacking energy: -408.862 Base-Backbone interact. energy: -3.914 local terms energy: -452.621789 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -66.361 tors. eta vs tors. theta energy: -133.027 Dist. restrs. and SS energy: 38.384 (S_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: 181 Temperature: 1.200000 Total energy: -1325.001793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.001793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.016154 (E_RNA) where: Base-Base interactions energy: -934.040 where: short stacking energy: -360.815 Base-Backbone interact. energy: -1.472 local terms energy: -430.503463 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -59.514 tors. eta vs tors. theta energy: -122.492 Dist. restrs. and SS energy: 41.014 (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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1315.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.003375 (E_RNA) where: Base-Base interactions energy: -937.767 where: short stacking energy: -368.932 Base-Backbone interact. energy: -0.013 local terms energy: -413.223944 where: bonds (distance) C4'-P energy: -85.096 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -62.581 tors. eta vs tors. theta energy: -119.474 Dist. restrs. and SS energy: 35.602 (S_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: 181 Temperature: 1.300000 Total energy: -1180.767536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.767536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.388704 (E_RNA) where: Base-Base interactions energy: -821.019 where: short stacking energy: -342.569 Base-Backbone interact. energy: -1.034 local terms energy: -390.335578 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -109.233 Dist. restrs. and SS energy: 31.621 (S_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: 181 Temperature: 1.350000 Total energy: -1015.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.568938 (E_RNA) where: Base-Base interactions energy: -709.454 where: short stacking energy: -272.919 Base-Backbone interact. energy: 0.310 local terms energy: -343.425083 where: bonds (distance) C4'-P energy: -78.371 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: 36.702 (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: 182 Temperature: 0.900000 Total energy: -1634.928705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.928705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.879833 (E_RNA) where: Base-Base interactions energy: -1163.061 where: short stacking energy: -475.441 Base-Backbone interact. energy: -0.373 local terms energy: -513.445164 where: bonds (distance) C4'-P energy: -89.570 bonds (distance) P-C4' energy: -90.480 flat angles C4'-P-C4' energy: -101.090 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -159.517 Dist. restrs. and SS energy: 41.951 (S_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: 182 Temperature: 0.950000 Total energy: -1572.601382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.601382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.402866 (E_RNA) where: Base-Base interactions energy: -1109.349 where: short stacking energy: -458.802 Base-Backbone interact. energy: 5.530 local terms energy: -498.583445 where: bonds (distance) C4'-P energy: -96.953 bonds (distance) P-C4' energy: -94.011 flat angles C4'-P-C4' energy: -89.487 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -156.480 Dist. restrs. and SS energy: 29.801 (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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1538.449832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.449832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.032095 (E_RNA) where: Base-Base interactions energy: -1095.403 where: short stacking energy: -445.743 Base-Backbone interact. energy: -1.265 local terms energy: -474.364371 where: bonds (distance) C4'-P energy: -85.610 bonds (distance) P-C4' energy: -81.786 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -60.104 tors. eta vs tors. theta energy: -146.676 Dist. restrs. and SS energy: 32.582 (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: 182 Temperature: 1.050000 Total energy: -1452.518973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.518973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.635462 (E_RNA) where: Base-Base interactions energy: -1025.950 where: short stacking energy: -416.837 Base-Backbone interact. energy: -2.245 local terms energy: -461.440892 where: bonds (distance) C4'-P energy: -81.399 bonds (distance) P-C4' energy: -62.349 flat angles C4'-P-C4' energy: -106.257 flat angles P-C4'-P energy: -61.243 tors. eta vs tors. theta energy: -150.192 Dist. restrs. and SS energy: 37.116 (S_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: 182 Temperature: 1.100000 Total energy: -1419.256498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.256498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.455422 (E_RNA) where: Base-Base interactions energy: -1005.762 where: short stacking energy: -415.976 Base-Backbone interact. energy: -0.430 local terms energy: -449.263423 where: bonds (distance) C4'-P energy: -78.281 bonds (distance) P-C4' energy: -76.353 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -133.299 Dist. restrs. and SS energy: 36.199 (S_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: 182 Temperature: 1.150000 Total energy: -1416.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.816737 (E_RNA) where: Base-Base interactions energy: -1016.818 where: short stacking energy: -423.312 Base-Backbone interact. energy: -0.107 local terms energy: -441.892091 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -96.480 flat angles P-C4'-P energy: -61.052 tors. eta vs tors. theta energy: -147.244 Dist. restrs. and SS energy: 42.259 (S_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: 182 Temperature: 1.200000 Total energy: -1354.147232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.147232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.362067 (E_RNA) where: Base-Base interactions energy: -956.412 where: short stacking energy: -405.499 Base-Backbone interact. energy: -0.351 local terms energy: -438.599217 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -83.063 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -132.881 Dist. restrs. and SS energy: 41.215 (S_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: 182 Temperature: 1.250000 Total energy: -1187.571893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.571893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.893431 (E_RNA) where: Base-Base interactions energy: -839.339 where: short stacking energy: -356.347 Base-Backbone interact. energy: -1.026 local terms energy: -383.529136 where: bonds (distance) C4'-P energy: -76.351 bonds (distance) P-C4' energy: -71.254 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -108.200 Dist. restrs. and SS energy: 36.322 (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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1175.124302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.435657 (E_RNA) where: Base-Base interactions energy: -841.540 where: short stacking energy: -354.241 Base-Backbone interact. energy: -0.611 local terms energy: -383.284875 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -75.821 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -110.492 Dist. restrs. and SS energy: 50.311 (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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1081.984951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.984951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.982823 (E_RNA) where: Base-Base interactions energy: -758.404 where: short stacking energy: -321.170 Base-Backbone interact. energy: 0.904 local terms energy: -360.482839 where: bonds (distance) C4'-P energy: -75.206 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -63.533 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -109.021 Dist. restrs. and SS energy: 35.998 (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: 183 Temperature: 0.900000 Total energy: -1631.399085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.399085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.581817 (E_RNA) where: Base-Base interactions energy: -1155.851 where: short stacking energy: -485.923 Base-Backbone interact. energy: -0.154 local terms energy: -516.577211 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -108.978 flat angles P-C4'-P energy: -71.553 tors. eta vs tors. theta energy: -166.123 Dist. restrs. and SS energy: 41.183 (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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1583.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.706474 (E_RNA) where: Base-Base interactions energy: -1097.385 where: short stacking energy: -460.662 Base-Backbone interact. energy: -2.182 local terms energy: -517.139508 where: bonds (distance) C4'-P energy: -92.564 bonds (distance) P-C4' energy: -83.428 flat angles C4'-P-C4' energy: -104.614 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -161.564 Dist. restrs. and SS energy: 33.632 (S_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: 183 Temperature: 1.000000 Total energy: -1529.469422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.469422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.381963 (E_RNA) where: Base-Base interactions energy: -1087.546 where: short stacking energy: -431.689 Base-Backbone interact. energy: 0.626 local terms energy: -472.461387 where: bonds (distance) C4'-P energy: -76.878 bonds (distance) P-C4' energy: -86.155 flat angles C4'-P-C4' energy: -97.492 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -145.299 Dist. restrs. and SS energy: 29.913 (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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1466.139862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.139862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.295713 (E_RNA) where: Base-Base interactions energy: -1011.440 where: short stacking energy: -415.071 Base-Backbone interact. energy: -0.973 local terms energy: -484.881909 where: bonds (distance) C4'-P energy: -89.157 bonds (distance) P-C4' energy: -84.593 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -66.692 tors. eta vs tors. theta energy: -141.200 Dist. restrs. and SS energy: 31.156 (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: 183 Temperature: 1.100000 Total energy: -1436.411857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.411857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.585228 (E_RNA) where: Base-Base interactions energy: -1039.037 where: short stacking energy: -422.223 Base-Backbone interact. energy: -1.491 local terms energy: -427.057191 where: bonds (distance) C4'-P energy: -79.228 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -139.726 Dist. restrs. and SS energy: 31.173 (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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1412.083791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.083791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.117667 (E_RNA) where: Base-Base interactions energy: -1014.465 where: short stacking energy: -417.902 Base-Backbone interact. energy: 0.519 local terms energy: -438.172110 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -85.043 flat angles C4'-P-C4' energy: -80.357 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -134.680 Dist. restrs. and SS energy: 40.034 (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: 183 Temperature: 1.200000 Total energy: -1359.557002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.557002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.264938 (E_RNA) where: Base-Base interactions energy: -983.636 where: short stacking energy: -399.059 Base-Backbone interact. energy: 0.276 local terms energy: -412.905350 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -87.166 flat angles P-C4'-P energy: -60.179 tors. eta vs tors. theta energy: -130.939 Dist. restrs. and SS energy: 36.708 (S_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: 183 Temperature: 1.250000 Total energy: -1205.697041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.697041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.161259 (E_RNA) where: Base-Base interactions energy: -860.698 where: short stacking energy: -353.352 Base-Backbone interact. energy: 3.499 local terms energy: -389.961757 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -71.439 flat angles C4'-P-C4' energy: -66.818 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -121.512 Dist. restrs. and SS energy: 41.464 (S_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: 183 Temperature: 1.300000 Total energy: -1171.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.412008 (E_RNA) where: Base-Base interactions energy: -837.744 where: short stacking energy: -319.655 Base-Backbone interact. energy: 1.116 local terms energy: -381.783992 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -79.270 flat angles C4'-P-C4' energy: -83.788 flat angles P-C4'-P energy: -61.998 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: 46.838 (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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1125.591774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.591774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.423388 (E_RNA) where: Base-Base interactions energy: -788.980 where: short stacking energy: -317.530 Base-Backbone interact. energy: 0.551 local terms energy: -377.994433 where: bonds (distance) C4'-P energy: -73.100 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -86.488 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 40.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1639.311463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.311463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.112857 (E_RNA) where: Base-Base interactions energy: -1158.000 where: short stacking energy: -483.651 Base-Backbone interact. energy: -0.076 local terms energy: -520.036601 where: bonds (distance) C4'-P energy: -91.567 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -100.271 flat angles P-C4'-P energy: -77.310 tors. eta vs tors. theta energy: -165.230 Dist. restrs. and SS energy: 38.801 (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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1590.727077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.727077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.964710 (E_RNA) where: Base-Base interactions energy: -1143.394 where: short stacking energy: -469.911 Base-Backbone interact. energy: -2.806 local terms energy: -475.764356 where: bonds (distance) C4'-P energy: -72.157 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -153.823 Dist. restrs. and SS energy: 31.238 (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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1543.517637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.517637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.621814 (E_RNA) where: Base-Base interactions energy: -1090.748 where: short stacking energy: -446.296 Base-Backbone interact. energy: 2.874 local terms energy: -486.748469 where: bonds (distance) C4'-P energy: -79.459 bonds (distance) P-C4' energy: -95.534 flat angles C4'-P-C4' energy: -100.304 flat angles P-C4'-P energy: -65.533 tors. eta vs tors. theta energy: -145.919 Dist. restrs. and SS energy: 31.104 (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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1460.414736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.414736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.130084 (E_RNA) where: Base-Base interactions energy: -1031.524 where: short stacking energy: -430.860 Base-Backbone interact. energy: 2.092 local terms energy: -464.697418 where: bonds (distance) C4'-P energy: -83.153 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -93.981 flat angles P-C4'-P energy: -71.663 tors. eta vs tors. theta energy: -135.030 Dist. restrs. and SS energy: 33.715 (S_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: 184 Temperature: 1.100000 Total energy: -1406.103563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.103563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.270825 (E_RNA) where: Base-Base interactions energy: -998.002 where: short stacking energy: -397.156 Base-Backbone interact. energy: -0.230 local terms energy: -442.038573 where: bonds (distance) C4'-P energy: -79.835 bonds (distance) P-C4' energy: -75.724 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -57.885 tors. eta vs tors. theta energy: -146.525 Dist. restrs. and SS energy: 34.167 (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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1406.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.849338 (E_RNA) where: Base-Base interactions energy: -995.652 where: short stacking energy: -422.653 Base-Backbone interact. energy: -4.320 local terms energy: -450.877031 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -98.602 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -145.648 Dist. restrs. and SS energy: 44.593 (S_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: 184 Temperature: 1.200000 Total energy: -1340.090988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.090988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.437182 (E_RNA) where: Base-Base interactions energy: -928.033 where: short stacking energy: -394.844 Base-Backbone interact. energy: -3.334 local terms energy: -454.070592 where: bonds (distance) C4'-P energy: -77.176 bonds (distance) P-C4' energy: -94.084 flat angles C4'-P-C4' energy: -89.713 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -133.824 Dist. restrs. and SS energy: 45.346 (S_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: 184 Temperature: 1.250000 Total energy: -1241.550059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.550059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.769015 (E_RNA) where: Base-Base interactions energy: -860.625 where: short stacking energy: -397.750 Base-Backbone interact. energy: -0.284 local terms energy: -412.859837 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -86.667 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -134.375 Dist. restrs. and SS energy: 32.219 (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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1211.731007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.731007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.647701 (E_RNA) where: Base-Base interactions energy: -865.851 where: short stacking energy: -385.720 Base-Backbone interact. energy: -0.988 local terms energy: -374.809037 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -73.898 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -132.390 Dist. restrs. and SS energy: 29.917 (S_DIST_RNA) chem. 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: -1116.495172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.495172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.053440 (E_RNA) where: Base-Base interactions energy: -809.885 where: short stacking energy: -325.755 Base-Backbone interact. energy: 0.628 local terms energy: -342.795809 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -107.730 Dist. restrs. and SS energy: 35.558 (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: 185 Temperature: 0.900000 Total energy: -1663.519043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.519043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.310103 (E_RNA) where: Base-Base interactions energy: -1191.606 where: short stacking energy: -493.120 Base-Backbone interact. energy: -0.179 local terms energy: -509.525083 where: bonds (distance) C4'-P energy: -88.559 bonds (distance) P-C4' energy: -83.162 flat angles C4'-P-C4' energy: -107.755 flat angles P-C4'-P energy: -72.538 tors. eta vs tors. theta energy: -157.511 Dist. restrs. and SS energy: 37.791 (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: 185 Temperature: 0.950000 Total energy: -1588.306782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.306782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.509577 (E_RNA) where: Base-Base interactions energy: -1102.045 where: short stacking energy: -484.860 Base-Backbone interact. energy: -1.671 local terms energy: -515.793732 where: bonds (distance) C4'-P energy: -93.473 bonds (distance) P-C4' energy: -88.482 flat angles C4'-P-C4' energy: -100.734 flat angles P-C4'-P energy: -69.938 tors. eta vs tors. theta energy: -163.166 Dist. restrs. and SS energy: 31.203 (S_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: 185 Temperature: 1.000000 Total energy: -1517.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.929746 (E_RNA) where: Base-Base interactions energy: -1088.203 where: short stacking energy: -461.309 Base-Backbone interact. energy: 2.154 local terms energy: -467.880711 where: bonds (distance) C4'-P energy: -87.520 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -90.945 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -148.241 Dist. restrs. and SS energy: 35.997 (S_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: 185 Temperature: 1.050000 Total energy: -1453.149230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.149230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.568941 (E_RNA) where: Base-Base interactions energy: -1025.788 where: short stacking energy: -416.637 Base-Backbone interact. energy: -3.983 local terms energy: -456.798496 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -89.987 flat angles C4'-P-C4' energy: -86.724 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -139.190 Dist. restrs. and SS energy: 33.420 (S_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: 185 Temperature: 1.100000 Total energy: -1404.220743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.220743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.918736 (E_RNA) where: Base-Base interactions energy: -1012.949 where: short stacking energy: -414.842 Base-Backbone interact. energy: -1.069 local terms energy: -422.900822 where: bonds (distance) C4'-P energy: -80.172 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -92.833 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -129.704 Dist. restrs. and SS energy: 32.698 (S_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: 185 Temperature: 1.150000 Total energy: -1407.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.517214 (E_RNA) where: Base-Base interactions energy: -984.034 where: short stacking energy: -398.800 Base-Backbone interact. energy: -4.146 local terms energy: -458.337459 where: bonds (distance) C4'-P energy: -80.462 bonds (distance) P-C4' energy: -97.297 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -129.693 Dist. restrs. and SS energy: 38.764 (S_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: 185 Temperature: 1.200000 Total energy: -1345.682837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.682837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.127623 (E_RNA) where: Base-Base interactions energy: -931.398 where: short stacking energy: -399.211 Base-Backbone interact. energy: -0.796 local terms energy: -448.933969 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -99.200 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -138.491 Dist. restrs. and SS energy: 35.445 (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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1237.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.915270 (E_RNA) where: Base-Base interactions energy: -873.739 where: short stacking energy: -362.122 Base-Backbone interact. energy: -1.147 local terms energy: -401.029347 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -90.801 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -124.631 Dist. restrs. and SS energy: 38.863 (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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1153.518024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.518024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.483273 (E_RNA) where: Base-Base interactions energy: -800.994 where: short stacking energy: -332.321 Base-Backbone interact. energy: -2.641 local terms energy: -379.847948 where: bonds (distance) C4'-P energy: -72.575 bonds (distance) P-C4' energy: -71.757 flat angles C4'-P-C4' energy: -71.665 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -119.297 Dist. restrs. and SS energy: 29.965 (S_DIST_RNA) chem. 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: -1093.533148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.533148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.467388 (E_RNA) where: Base-Base interactions energy: -776.444 where: short stacking energy: -308.968 Base-Backbone interact. energy: -0.395 local terms energy: -358.629098 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -98.411 Dist. restrs. and SS energy: 41.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1640.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.296670 (E_RNA) where: Base-Base interactions energy: -1174.999 where: short stacking energy: -492.071 Base-Backbone interact. energy: -0.895 local terms energy: -507.403171 where: bonds (distance) C4'-P energy: -77.080 bonds (distance) P-C4' energy: -80.190 flat angles C4'-P-C4' energy: -109.160 flat angles P-C4'-P energy: -79.391 tors. eta vs tors. theta energy: -161.582 Dist. restrs. and SS energy: 42.594 (S_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: 186 Temperature: 0.950000 Total energy: -1602.161271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.161271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.473056 (E_RNA) where: Base-Base interactions energy: -1122.209 where: short stacking energy: -473.884 Base-Backbone interact. energy: 1.108 local terms energy: -516.371526 where: bonds (distance) C4'-P energy: -100.222 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -103.557 flat angles P-C4'-P energy: -73.860 tors. eta vs tors. theta energy: -159.374 Dist. restrs. and SS energy: 35.312 (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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1547.993873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.993873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.589385 (E_RNA) where: Base-Base interactions energy: -1102.822 where: short stacking energy: -467.407 Base-Backbone interact. energy: 2.823 local terms energy: -481.590422 where: bonds (distance) C4'-P energy: -81.492 bonds (distance) P-C4' energy: -82.890 flat angles C4'-P-C4' energy: -98.458 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -153.299 Dist. restrs. and SS energy: 33.596 (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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1498.220323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.220323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.341271 (E_RNA) where: Base-Base interactions energy: -1048.599 where: short stacking energy: -435.648 Base-Backbone interact. energy: -1.001 local terms energy: -480.740504 where: bonds (distance) C4'-P energy: -80.704 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -98.600 flat angles P-C4'-P energy: -68.416 tors. eta vs tors. theta energy: -145.700 Dist. restrs. and SS energy: 32.121 (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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1417.970292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.970292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.740164 (E_RNA) where: Base-Base interactions energy: -985.540 where: short stacking energy: -412.746 Base-Backbone interact. energy: 1.953 local terms energy: -462.153710 where: bonds (distance) C4'-P energy: -83.268 bonds (distance) P-C4' energy: -83.545 flat angles C4'-P-C4' energy: -99.351 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -138.611 Dist. restrs. and SS energy: 27.770 (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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1424.529990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.529990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.310923 (E_RNA) where: Base-Base interactions energy: -1005.784 where: short stacking energy: -406.489 Base-Backbone interact. energy: 3.482 local terms energy: -462.009251 where: bonds (distance) C4'-P energy: -88.334 bonds (distance) P-C4' energy: -76.010 flat angles C4'-P-C4' energy: -95.142 flat angles P-C4'-P energy: -64.420 tors. eta vs tors. theta energy: -138.103 Dist. restrs. and SS energy: 39.781 (S_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: 186 Temperature: 1.200000 Total energy: -1293.921038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.921038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.332746 (E_RNA) where: Base-Base interactions energy: -922.267 where: short stacking energy: -381.838 Base-Backbone interact. energy: -0.570 local terms energy: -412.495611 where: bonds (distance) C4'-P energy: -79.567 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -87.407 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -124.390 Dist. restrs. and SS energy: 41.412 (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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1218.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.226432 (E_RNA) where: Base-Base interactions energy: -851.798 where: short stacking energy: -354.575 Base-Backbone interact. energy: -0.783 local terms energy: -413.645396 where: bonds (distance) C4'-P energy: -73.527 bonds (distance) P-C4' energy: -84.604 flat angles C4'-P-C4' energy: -90.435 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -109.984 Dist. restrs. and SS energy: 47.655 (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: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1206.311702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.311702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.787723 (E_RNA) where: Base-Base interactions energy: -830.343 where: short stacking energy: -341.449 Base-Backbone interact. energy: -0.918 local terms energy: -412.527052 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -78.682 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -58.987 tors. eta vs tors. theta energy: -127.530 Dist. restrs. and SS energy: 37.476 (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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1089.219209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.219209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.399091 (E_RNA) where: Base-Base interactions energy: -792.744 where: short stacking energy: -337.576 Base-Backbone interact. energy: -1.817 local terms energy: -338.837765 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -69.627 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: 44.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1640.438723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.438723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.986892 (E_RNA) where: Base-Base interactions energy: -1154.870 where: short stacking energy: -455.847 Base-Backbone interact. energy: 1.674 local terms energy: -527.790743 where: bonds (distance) C4'-P energy: -94.575 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -104.797 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -158.730 Dist. restrs. and SS energy: 40.548 (S_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: 187 Temperature: 0.950000 Total energy: -1622.567640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.567640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.833169 (E_RNA) where: Base-Base interactions energy: -1146.209 where: short stacking energy: -472.784 Base-Backbone interact. energy: -0.350 local terms energy: -507.273984 where: bonds (distance) C4'-P energy: -87.444 bonds (distance) P-C4' energy: -93.716 flat angles C4'-P-C4' energy: -99.727 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -156.899 Dist. restrs. and SS energy: 31.266 (S_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: 187 Temperature: 1.000000 Total energy: -1538.345871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.345871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.455966 (E_RNA) where: Base-Base interactions energy: -1093.913 where: short stacking energy: -451.067 Base-Backbone interact. energy: 0.251 local terms energy: -476.793346 where: bonds (distance) C4'-P energy: -80.971 bonds (distance) P-C4' energy: -84.572 flat angles C4'-P-C4' energy: -95.928 flat angles P-C4'-P energy: -67.896 tors. eta vs tors. theta energy: -147.427 Dist. restrs. and SS energy: 32.110 (S_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: 187 Temperature: 1.050000 Total energy: -1501.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.824362 (E_RNA) where: Base-Base interactions energy: -1084.514 where: short stacking energy: -457.687 Base-Backbone interact. energy: 0.140 local terms energy: -450.450356 where: bonds (distance) C4'-P energy: -79.315 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -55.263 tors. eta vs tors. theta energy: -145.637 Dist. restrs. and SS energy: 33.169 (S_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: 187 Temperature: 1.100000 Total energy: -1431.293675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.293675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.941744 (E_RNA) where: Base-Base interactions energy: -984.561 where: short stacking energy: -411.371 Base-Backbone interact. energy: -1.467 local terms energy: -476.913812 where: bonds (distance) C4'-P energy: -87.081 bonds (distance) P-C4' energy: -75.743 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -141.143 Dist. restrs. and SS energy: 31.648 (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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1423.934423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.934423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.147721 (E_RNA) where: Base-Base interactions energy: -1012.399 where: short stacking energy: -418.997 Base-Backbone interact. energy: -2.156 local terms energy: -441.593163 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -93.769 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -141.134 Dist. restrs. and SS energy: 32.213 (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: 187 Temperature: 1.200000 Total energy: -1297.991376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.991376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.543386 (E_RNA) where: Base-Base interactions energy: -921.281 where: short stacking energy: -383.748 Base-Backbone interact. energy: -1.060 local terms energy: -420.202245 where: bonds (distance) C4'-P energy: -74.137 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -118.997 Dist. restrs. and SS energy: 44.552 (S_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: 187 Temperature: 1.250000 Total energy: -1264.327572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.327572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.198992 (E_RNA) where: Base-Base interactions energy: -880.265 where: short stacking energy: -358.800 Base-Backbone interact. energy: 0.801 local terms energy: -421.735570 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -80.760 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -119.649 Dist. restrs. and SS energy: 36.871 (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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1161.181253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.181253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.883358 (E_RNA) where: Base-Base interactions energy: -830.162 where: short stacking energy: -332.324 Base-Backbone interact. energy: -0.124 local terms energy: -370.597982 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -81.055 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -114.838 Dist. restrs. and SS energy: 39.702 (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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1081.132706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.259319 (E_RNA) where: Base-Base interactions energy: -751.298 where: short stacking energy: -309.551 Base-Backbone interact. energy: -0.636 local terms energy: -365.326198 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -109.692 Dist. restrs. and SS energy: 36.127 (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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1618.118841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.118841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.808646 (E_RNA) where: Base-Base interactions energy: -1138.996 where: short stacking energy: -483.385 Base-Backbone interact. energy: -1.094 local terms energy: -513.718354 where: bonds (distance) C4'-P energy: -90.430 bonds (distance) P-C4' energy: -87.995 flat angles C4'-P-C4' energy: -106.711 flat angles P-C4'-P energy: -71.669 tors. eta vs tors. theta energy: -156.914 Dist. restrs. and SS energy: 35.690 (S_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: 188 Temperature: 0.950000 Total energy: -1603.225429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.225429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.779937 (E_RNA) where: Base-Base interactions energy: -1127.720 where: short stacking energy: -468.268 Base-Backbone interact. energy: -0.266 local terms energy: -516.793471 where: bonds (distance) C4'-P energy: -78.561 bonds (distance) P-C4' energy: -91.951 flat angles C4'-P-C4' energy: -107.929 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -159.888 Dist. restrs. and SS energy: 41.555 (S_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: 188 Temperature: 1.000000 Total energy: -1538.725822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.725822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.238963 (E_RNA) where: Base-Base interactions energy: -1076.573 where: short stacking energy: -443.193 Base-Backbone interact. energy: -1.377 local terms energy: -494.288457 where: bonds (distance) C4'-P energy: -88.799 bonds (distance) P-C4' energy: -85.731 flat angles C4'-P-C4' energy: -90.072 flat angles P-C4'-P energy: -77.895 tors. eta vs tors. theta energy: -151.791 Dist. restrs. and SS energy: 33.513 (S_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: 188 Temperature: 1.050000 Total energy: -1488.769240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.769240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.035369 (E_RNA) where: Base-Base interactions energy: -1079.946 where: short stacking energy: -448.645 Base-Backbone interact. energy: 1.548 local terms energy: -451.637255 where: bonds (distance) C4'-P energy: -74.564 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -96.223 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -145.324 Dist. restrs. and SS energy: 41.266 (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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1426.786872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.786872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.587053 (E_RNA) where: Base-Base interactions energy: -1009.280 where: short stacking energy: -430.960 Base-Backbone interact. energy: -0.263 local terms energy: -453.044277 where: bonds (distance) C4'-P energy: -89.522 bonds (distance) P-C4' energy: -74.267 flat angles C4'-P-C4' energy: -87.089 flat angles P-C4'-P energy: -63.063 tors. eta vs tors. theta energy: -139.104 Dist. restrs. and SS energy: 35.800 (S_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: 188 Temperature: 1.150000 Total energy: -1365.169949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.169949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.106287 (E_RNA) where: Base-Base interactions energy: -955.094 where: short stacking energy: -404.703 Base-Backbone interact. energy: 0.323 local terms energy: -440.335034 where: bonds (distance) C4'-P energy: -86.731 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -86.684 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -129.794 Dist. restrs. and SS energy: 29.936 (S_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: 188 Temperature: 1.200000 Total energy: -1330.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.630849 (E_RNA) where: Base-Base interactions energy: -945.593 where: short stacking energy: -403.453 Base-Backbone interact. energy: 3.760 local terms energy: -417.798434 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -84.433 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -134.361 Dist. restrs. and SS energy: 28.853 (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: 188 Temperature: 1.250000 Total energy: -1243.076766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.076766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.889375 (E_RNA) where: Base-Base interactions energy: -867.107 where: short stacking energy: -354.650 Base-Backbone interact. energy: 2.107 local terms energy: -414.889321 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -120.594 Dist. restrs. and SS energy: 36.813 (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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1146.398644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.398644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.395082 (E_RNA) where: Base-Base interactions energy: -827.694 where: short stacking energy: -349.109 Base-Backbone interact. energy: -0.594 local terms energy: -354.107221 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -105.785 Dist. restrs. and SS energy: 35.996 (S_DIST_RNA) chem. 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: -1116.203212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.203212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.788266 (E_RNA) where: Base-Base interactions energy: -791.886 where: short stacking energy: -326.674 Base-Backbone interact. energy: 1.494 local terms energy: -362.396471 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -61.882 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -111.817 Dist. restrs. and SS energy: 36.585 (S_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: 189 Temperature: 0.900000 Total energy: -1629.494359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.180352 (E_RNA) where: Base-Base interactions energy: -1150.811 where: short stacking energy: -480.859 Base-Backbone interact. energy: -0.326 local terms energy: -513.043563 where: bonds (distance) C4'-P energy: -93.890 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -105.990 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: -155.491 Dist. restrs. and SS energy: 34.686 (S_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: 189 Temperature: 0.950000 Total energy: -1610.386202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.386202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.623175 (E_RNA) where: Base-Base interactions energy: -1126.142 where: short stacking energy: -478.900 Base-Backbone interact. energy: 0.062 local terms energy: -529.542913 where: bonds (distance) C4'-P energy: -84.145 bonds (distance) P-C4' energy: -98.442 flat angles C4'-P-C4' energy: -107.449 flat angles P-C4'-P energy: -77.432 tors. eta vs tors. theta energy: -162.075 Dist. restrs. and SS energy: 45.237 (S_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: 189 Temperature: 1.000000 Total energy: -1520.955869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.955869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.239058 (E_RNA) where: Base-Base interactions energy: -1068.214 where: short stacking energy: -438.468 Base-Backbone interact. energy: -1.218 local terms energy: -479.806743 where: bonds (distance) C4'-P energy: -87.966 bonds (distance) P-C4' energy: -80.686 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -65.812 tors. eta vs tors. theta energy: -149.247 Dist. restrs. and SS energy: 28.283 (S_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: 189 Temperature: 1.050000 Total energy: -1484.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.887396 (E_RNA) where: Base-Base interactions energy: -1047.720 where: short stacking energy: -429.765 Base-Backbone interact. energy: -1.246 local terms energy: -471.921929 where: bonds (distance) C4'-P energy: -86.339 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -102.949 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -140.746 Dist. restrs. and SS energy: 36.470 (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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1427.827277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.309334 (E_RNA) where: Base-Base interactions energy: -1021.357 where: short stacking energy: -425.250 Base-Backbone interact. energy: -3.733 local terms energy: -439.219231 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -70.662 flat angles C4'-P-C4' energy: -108.920 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -134.669 Dist. restrs. and SS energy: 36.482 (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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1388.396737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.396737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.970037 (E_RNA) where: Base-Base interactions energy: -978.320 where: short stacking energy: -395.070 Base-Backbone interact. energy: 1.744 local terms energy: -450.394629 where: bonds (distance) C4'-P energy: -86.192 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -130.319 Dist. restrs. and SS energy: 38.573 (S_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: 189 Temperature: 1.200000 Total energy: -1288.299314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.299314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.667852 (E_RNA) where: Base-Base interactions energy: -894.674 where: short stacking energy: -391.736 Base-Backbone interact. energy: -0.814 local terms energy: -420.179301 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -93.720 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -132.134 Dist. restrs. and SS energy: 27.369 (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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1294.815642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.815642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.379730 (E_RNA) where: Base-Base interactions energy: -906.770 where: short stacking energy: -376.894 Base-Backbone interact. energy: -0.578 local terms energy: -420.031494 where: bonds (distance) C4'-P energy: -61.278 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -93.453 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -129.413 Dist. restrs. and SS energy: 32.564 (S_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: 189 Temperature: 1.300000 Total energy: -1124.586622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.987436 (E_RNA) where: Base-Base interactions energy: -757.549 where: short stacking energy: -338.732 Base-Backbone interact. energy: 5.164 local terms energy: -406.602839 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -122.505 Dist. restrs. and SS energy: 34.401 (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: 189 Temperature: 1.350000 Total energy: -1086.057103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.057103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.526203 (E_RNA) where: Base-Base interactions energy: -747.515 where: short stacking energy: -311.491 Base-Backbone interact. energy: -0.899 local terms energy: -381.112113 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -79.187 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -97.454 Dist. restrs. and SS energy: 43.469 (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: 190 Temperature: 0.900000 Total energy: -1619.810492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.810492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.181683 (E_RNA) where: Base-Base interactions energy: -1134.585 where: short stacking energy: -472.795 Base-Backbone interact. energy: -0.945 local terms energy: -520.651487 where: bonds (distance) C4'-P energy: -85.177 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -112.131 flat angles P-C4'-P energy: -77.115 tors. eta vs tors. theta energy: -156.383 Dist. restrs. and SS energy: 36.371 (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: 190 Temperature: 0.950000 Total energy: -1627.291266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.291266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.699868 (E_RNA) where: Base-Base interactions energy: -1164.618 where: short stacking energy: -477.299 Base-Backbone interact. energy: -0.523 local terms energy: -505.559056 where: bonds (distance) C4'-P energy: -87.654 bonds (distance) P-C4' energy: -82.523 flat angles C4'-P-C4' energy: -108.195 flat angles P-C4'-P energy: -65.889 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 43.409 (S_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: 190 Temperature: 1.000000 Total energy: -1533.783777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.783777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.786853 (E_RNA) where: Base-Base interactions energy: -1097.542 where: short stacking energy: -450.192 Base-Backbone interact. energy: 2.423 local terms energy: -471.668355 where: bonds (distance) C4'-P energy: -88.016 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -65.407 tors. eta vs tors. theta energy: -149.924 Dist. restrs. and SS energy: 33.003 (S_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: 190 Temperature: 1.050000 Total energy: -1447.726896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.726896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.943032 (E_RNA) where: Base-Base interactions energy: -1027.758 where: short stacking energy: -424.197 Base-Backbone interact. energy: 0.718 local terms energy: -452.903617 where: bonds (distance) C4'-P energy: -78.418 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -93.420 flat angles P-C4'-P energy: -72.605 tors. eta vs tors. theta energy: -135.348 Dist. restrs. and SS energy: 32.216 (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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1459.925206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.925206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.648207 (E_RNA) where: Base-Base interactions energy: -1033.199 where: short stacking energy: -432.813 Base-Backbone interact. energy: 0.278 local terms energy: -462.727936 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -96.530 flat angles P-C4'-P energy: -75.151 tors. eta vs tors. theta energy: -142.638 Dist. restrs. and SS energy: 35.723 (S_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: 190 Temperature: 1.150000 Total energy: -1391.785207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.785207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.050319 (E_RNA) where: Base-Base interactions energy: -980.385 where: short stacking energy: -400.944 Base-Backbone interact. energy: 0.056 local terms energy: -451.721225 where: bonds (distance) C4'-P energy: -77.935 bonds (distance) P-C4' energy: -79.852 flat angles C4'-P-C4' energy: -97.196 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -139.004 Dist. restrs. and SS energy: 40.265 (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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1296.406330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.406330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.794672 (E_RNA) where: Base-Base interactions energy: -927.307 where: short stacking energy: -379.444 Base-Backbone interact. energy: -0.017 local terms energy: -410.470434 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -130.024 Dist. restrs. and SS energy: 41.388 (S_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: 190 Temperature: 1.250000 Total energy: -1241.241095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.241095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.259362 (E_RNA) where: Base-Base interactions energy: -862.665 where: short stacking energy: -354.006 Base-Backbone interact. energy: 5.081 local terms energy: -416.675639 where: bonds (distance) C4'-P energy: -92.279 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -79.104 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: -121.280 Dist. restrs. and SS energy: 33.018 (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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1145.366567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.366567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.742356 (E_RNA) where: Base-Base interactions energy: -817.800 where: short stacking energy: -340.570 Base-Backbone interact. energy: -0.908 local terms energy: -375.034280 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -72.765 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: 48.376 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1090.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.836463 (E_RNA) where: Base-Base interactions energy: -782.430 where: short stacking energy: -323.880 Base-Backbone interact. energy: -0.126 local terms energy: -349.280007 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -107.700 Dist. restrs. and SS energy: 41.686 (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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1606.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.677858 (E_RNA) where: Base-Base interactions energy: -1132.077 where: short stacking energy: -478.910 Base-Backbone interact. energy: -3.131 local terms energy: -503.470657 where: bonds (distance) C4'-P energy: -88.125 bonds (distance) P-C4' energy: -84.834 flat angles C4'-P-C4' energy: -105.450 flat angles P-C4'-P energy: -68.068 tors. eta vs tors. theta energy: -156.993 Dist. restrs. and SS energy: 32.475 (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: 191 Temperature: 0.950000 Total energy: -1601.991055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.991055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.811208 (E_RNA) where: Base-Base interactions energy: -1127.946 where: short stacking energy: -461.633 Base-Backbone interact. energy: -0.311 local terms energy: -520.554457 where: bonds (distance) C4'-P energy: -84.634 bonds (distance) P-C4' energy: -94.192 flat angles C4'-P-C4' energy: -98.088 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -163.032 Dist. restrs. and SS energy: 46.820 (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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1531.710994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.710994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.946343 (E_RNA) where: Base-Base interactions energy: -1076.755 where: short stacking energy: -443.151 Base-Backbone interact. energy: 2.856 local terms energy: -489.047602 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -99.173 flat angles C4'-P-C4' energy: -102.096 flat angles P-C4'-P energy: -61.020 tors. eta vs tors. theta energy: -141.093 Dist. restrs. and SS energy: 31.235 (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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1481.171882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.171882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.302880 (E_RNA) where: Base-Base interactions energy: -1056.604 where: short stacking energy: -428.118 Base-Backbone interact. energy: 1.498 local terms energy: -462.197234 where: bonds (distance) C4'-P energy: -85.498 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -133.204 Dist. restrs. and SS energy: 36.131 (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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1427.743948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.743948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.700884 (E_RNA) where: Base-Base interactions energy: -1011.880 where: short stacking energy: -421.420 Base-Backbone interact. energy: 1.461 local terms energy: -458.281906 where: bonds (distance) C4'-P energy: -86.469 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -91.821 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -139.797 Dist. restrs. and SS energy: 40.957 (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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1394.122600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.122600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.262915 (E_RNA) where: Base-Base interactions energy: -976.367 where: short stacking energy: -404.978 Base-Backbone interact. energy: -0.660 local terms energy: -446.235248 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -96.982 flat angles C4'-P-C4' energy: -87.077 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -138.642 Dist. restrs. and SS energy: 29.140 (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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1312.556225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.556225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.477469 (E_RNA) where: Base-Base interactions energy: -913.660 where: short stacking energy: -377.244 Base-Backbone interact. energy: 0.399 local terms energy: -436.216358 where: bonds (distance) C4'-P energy: -84.679 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -89.320 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -125.692 Dist. restrs. and SS energy: 36.921 (S_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: 191 Temperature: 1.250000 Total energy: -1232.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.636598 (E_RNA) where: Base-Base interactions energy: -858.019 where: short stacking energy: -368.346 Base-Backbone interact. energy: -2.113 local terms energy: -411.504287 where: bonds (distance) C4'-P energy: -79.281 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -92.804 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -126.143 Dist. restrs. and SS energy: 38.879 (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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1101.787833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.787833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.240527 (E_RNA) where: Base-Base interactions energy: -757.571 where: short stacking energy: -309.051 Base-Backbone interact. energy: 2.075 local terms energy: -383.744306 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -80.152 flat angles P-C4'-P energy: -58.585 tors. eta vs tors. theta energy: -103.868 Dist. restrs. and SS energy: 37.453 (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: 191 Temperature: 1.350000 Total energy: -1168.896371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.896371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.295337 (E_RNA) where: Base-Base interactions energy: -810.582 where: short stacking energy: -333.512 Base-Backbone interact. energy: 0.873 local terms energy: -398.586785 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -123.265 Dist. restrs. and SS energy: 39.399 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1624.785599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.785599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.919016 (E_RNA) where: Base-Base interactions energy: -1155.337 where: short stacking energy: -471.895 Base-Backbone interact. energy: -0.944 local terms energy: -511.637853 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -88.326 flat angles C4'-P-C4' energy: -95.410 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -160.418 Dist. restrs. and SS energy: 43.133 (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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1581.432971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.432971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.057992 (E_RNA) where: Base-Base interactions energy: -1117.061 where: short stacking energy: -464.384 Base-Backbone interact. energy: -1.174 local terms energy: -496.823514 where: bonds (distance) C4'-P energy: -78.119 bonds (distance) P-C4' energy: -101.071 flat angles C4'-P-C4' energy: -107.982 flat angles P-C4'-P energy: -55.530 tors. eta vs tors. theta energy: -154.121 Dist. restrs. and SS energy: 33.625 (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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1525.873214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.873214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.221592 (E_RNA) where: Base-Base interactions energy: -1064.598 where: short stacking energy: -427.690 Base-Backbone interact. energy: -1.248 local terms energy: -490.375265 where: bonds (distance) C4'-P energy: -101.443 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -90.118 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -144.303 Dist. restrs. and SS energy: 30.348 (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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1513.198124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.198124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.761286 (E_RNA) where: Base-Base interactions energy: -1077.271 where: short stacking energy: -433.192 Base-Backbone interact. energy: -2.537 local terms energy: -467.952514 where: bonds (distance) C4'-P energy: -82.434 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -70.866 tors. eta vs tors. theta energy: -135.013 Dist. restrs. and SS energy: 34.563 (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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1425.075131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.075131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.533873 (E_RNA) where: Base-Base interactions energy: -994.328 where: short stacking energy: -407.742 Base-Backbone interact. energy: -1.415 local terms energy: -466.791656 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -83.843 flat angles C4'-P-C4' energy: -97.708 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -139.654 Dist. restrs. and SS energy: 37.459 (S_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: 192 Temperature: 1.150000 Total energy: -1402.605316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.605316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.174498 (E_RNA) where: Base-Base interactions energy: -997.989 where: short stacking energy: -394.646 Base-Backbone interact. energy: -0.206 local terms energy: -433.979670 where: bonds (distance) C4'-P energy: -82.220 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -64.953 tors. eta vs tors. theta energy: -144.929 Dist. restrs. and SS energy: 29.569 (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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1283.647419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.465978 (E_RNA) where: Base-Base interactions energy: -904.425 where: short stacking energy: -393.803 Base-Backbone interact. energy: -0.940 local terms energy: -414.100470 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -131.637 Dist. restrs. and SS energy: 35.819 (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: 192 Temperature: 1.250000 Total energy: -1304.927457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.927457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.932634 (E_RNA) where: Base-Base interactions energy: -934.714 where: short stacking energy: -382.723 Base-Backbone interact. energy: -2.192 local terms energy: -407.027363 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -127.558 Dist. restrs. and SS energy: 39.005 (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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1112.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.308310 (E_RNA) where: Base-Base interactions energy: -753.512 where: short stacking energy: -299.734 Base-Backbone interact. energy: 2.420 local terms energy: -399.216534 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -104.373 Dist. restrs. and SS energy: 37.685 (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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1091.734187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.734187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.677106 (E_RNA) where: Base-Base interactions energy: -745.970 where: short stacking energy: -298.912 Base-Backbone interact. energy: -2.342 local terms energy: -383.365421 where: bonds (distance) C4'-P energy: -73.365 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -101.481 Dist. restrs. and SS energy: 39.943 (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: 193 Temperature: 0.900000 Total energy: -1633.525426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.525426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.715407 (E_RNA) where: Base-Base interactions energy: -1162.708 where: short stacking energy: -480.032 Base-Backbone interact. energy: -1.225 local terms energy: -511.782615 where: bonds (distance) C4'-P energy: -86.582 bonds (distance) P-C4' energy: -91.585 flat angles C4'-P-C4' energy: -94.935 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -159.480 Dist. restrs. and SS energy: 42.190 (S_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: 193 Temperature: 0.950000 Total energy: -1574.541956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.541956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.622472 (E_RNA) where: Base-Base interactions energy: -1105.101 where: short stacking energy: -447.577 Base-Backbone interact. energy: -1.047 local terms energy: -501.474333 where: bonds (distance) C4'-P energy: -83.722 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -106.648 flat angles P-C4'-P energy: -67.342 tors. eta vs tors. theta energy: -149.946 Dist. restrs. and SS energy: 33.081 (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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1557.978370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.978370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.320379 (E_RNA) where: Base-Base interactions energy: -1094.372 where: short stacking energy: -456.749 Base-Backbone interact. energy: -1.335 local terms energy: -491.613108 where: bonds (distance) C4'-P energy: -83.034 bonds (distance) P-C4' energy: -84.712 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -67.418 tors. eta vs tors. theta energy: -156.701 Dist. restrs. and SS energy: 29.342 (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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1502.037673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.037673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.586990 (E_RNA) where: Base-Base interactions energy: -1062.986 where: short stacking energy: -428.853 Base-Backbone interact. energy: -1.792 local terms energy: -475.809437 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -84.916 flat angles C4'-P-C4' energy: -99.580 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -142.214 Dist. restrs. and SS energy: 38.549 (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: 193 Temperature: 1.100000 Total energy: -1404.987659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.987659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.712836 (E_RNA) where: Base-Base interactions energy: -992.847 where: short stacking energy: -420.686 Base-Backbone interact. energy: 1.408 local terms energy: -451.273750 where: bonds (distance) C4'-P energy: -85.187 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -133.868 Dist. restrs. and SS energy: 37.725 (S_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: 193 Temperature: 1.150000 Total energy: -1385.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.984329 (E_RNA) where: Base-Base interactions energy: -986.423 where: short stacking energy: -399.470 Base-Backbone interact. energy: -0.658 local terms energy: -432.902812 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -81.985 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -68.712 tors. eta vs tors. theta energy: -128.997 Dist. restrs. and SS energy: 34.155 (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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1316.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.989694 (E_RNA) where: Base-Base interactions energy: -948.137 where: short stacking energy: -399.721 Base-Backbone interact. energy: -0.617 local terms energy: -394.235829 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -137.410 Dist. restrs. and SS energy: 26.638 (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: 193 Temperature: 1.250000 Total energy: -1261.466066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.466066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.798623 (E_RNA) where: Base-Base interactions energy: -901.013 where: short stacking energy: -373.947 Base-Backbone interact. energy: -0.107 local terms energy: -399.678142 where: bonds (distance) C4'-P energy: -75.746 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -85.105 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -130.804 Dist. restrs. and SS energy: 39.333 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1108.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.623041 (E_RNA) where: Base-Base interactions energy: -781.536 where: short stacking energy: -316.163 Base-Backbone interact. energy: -0.961 local terms energy: -371.126133 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -101.678 Dist. restrs. and SS energy: 45.460 (S_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: 193 Temperature: 1.350000 Total energy: -1106.989422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.266503 (E_RNA) where: Base-Base interactions energy: -783.766 where: short stacking energy: -330.052 Base-Backbone interact. energy: -0.662 local terms energy: -369.837830 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -73.629 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: 47.277 (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: 194 Temperature: 0.900000 Total energy: -1635.317134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.317134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.275065 (E_RNA) where: Base-Base interactions energy: -1154.174 where: short stacking energy: -479.793 Base-Backbone interact. energy: -1.755 local terms energy: -519.345827 where: bonds (distance) C4'-P energy: -87.402 bonds (distance) P-C4' energy: -92.973 flat angles C4'-P-C4' energy: -107.438 flat angles P-C4'-P energy: -72.780 tors. eta vs tors. theta energy: -158.752 Dist. restrs. and SS energy: 39.958 (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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1543.558299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.558299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.214770 (E_RNA) where: Base-Base interactions energy: -1088.931 where: short stacking energy: -457.275 Base-Backbone interact. energy: -0.090 local terms energy: -485.193888 where: bonds (distance) C4'-P energy: -78.114 bonds (distance) P-C4' energy: -86.979 flat angles C4'-P-C4' energy: -104.595 flat angles P-C4'-P energy: -67.215 tors. eta vs tors. theta energy: -148.291 Dist. restrs. and SS energy: 30.656 (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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1564.994581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.994581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.192590 (E_RNA) where: Base-Base interactions energy: -1111.193 where: short stacking energy: -468.952 Base-Backbone interact. energy: -0.670 local terms energy: -485.329426 where: bonds (distance) C4'-P energy: -87.856 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -103.110 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -157.852 Dist. restrs. and SS energy: 32.198 (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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1505.824715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.824715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.723722 (E_RNA) where: Base-Base interactions energy: -1062.458 where: short stacking energy: -431.082 Base-Backbone interact. energy: -1.723 local terms energy: -481.542892 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -106.867 flat angles P-C4'-P energy: -74.024 tors. eta vs tors. theta energy: -138.613 Dist. restrs. and SS energy: 39.899 (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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1419.796979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.796979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.127828 (E_RNA) where: Base-Base interactions energy: -1029.284 where: short stacking energy: -423.816 Base-Backbone interact. energy: 0.344 local terms energy: -426.187635 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -91.437 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -137.113 Dist. restrs. and SS energy: 35.331 (S_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: 194 Temperature: 1.150000 Total energy: -1378.395444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.395444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.939217 (E_RNA) where: Base-Base interactions energy: -981.391 where: short stacking energy: -393.577 Base-Backbone interact. energy: 2.190 local terms energy: -432.738159 where: bonds (distance) C4'-P energy: -80.731 bonds (distance) P-C4' energy: -78.195 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -135.490 Dist. restrs. and SS energy: 33.544 (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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1392.610613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.610613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.379437 (E_RNA) where: Base-Base interactions energy: -980.783 where: short stacking energy: -413.236 Base-Backbone interact. energy: -1.286 local terms energy: -443.310297 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -88.200 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -137.405 Dist. restrs. and SS energy: 32.769 (S_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: 194 Temperature: 1.250000 Total energy: -1331.801297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.801297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.644228 (E_RNA) where: Base-Base interactions energy: -948.313 where: short stacking energy: -385.266 Base-Backbone interact. energy: 0.182 local terms energy: -418.513413 where: bonds (distance) C4'-P energy: -71.747 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -86.590 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -138.802 Dist. restrs. and SS energy: 34.843 (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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1182.655383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.655383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.904126 (E_RNA) where: Base-Base interactions energy: -837.117 where: short stacking energy: -339.639 Base-Backbone interact. energy: 3.531 local terms energy: -382.318212 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -84.651 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -115.362 Dist. restrs. and SS energy: 33.249 (S_DIST_RNA) chem. 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: -1104.896256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.896256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.707867 (E_RNA) where: Base-Base interactions energy: -785.449 where: short stacking energy: -327.058 Base-Backbone interact. energy: -0.893 local terms energy: -350.365416 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -111.983 Dist. restrs. and SS energy: 31.812 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1630.529245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.529245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.487813 (E_RNA) where: Base-Base interactions energy: -1168.812 where: short stacking energy: -483.273 Base-Backbone interact. energy: 1.904 local terms energy: -506.579842 where: bonds (distance) C4'-P energy: -82.799 bonds (distance) P-C4' energy: -89.316 flat angles C4'-P-C4' energy: -98.100 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -162.122 Dist. restrs. and SS energy: 42.959 (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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1586.261796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.816555 (E_RNA) where: Base-Base interactions energy: -1104.050 where: short stacking energy: -457.690 Base-Backbone interact. energy: 0.645 local terms energy: -512.411290 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -105.014 flat angles C4'-P-C4' energy: -101.735 flat angles P-C4'-P energy: -73.308 tors. eta vs tors. theta energy: -157.988 Dist. restrs. and SS energy: 29.555 (S_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: 195 Temperature: 1.000000 Total energy: -1500.938143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.938143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.043476 (E_RNA) where: Base-Base interactions energy: -1067.995 where: short stacking energy: -437.678 Base-Backbone interact. energy: 0.765 local terms energy: -467.813399 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -91.714 flat angles P-C4'-P energy: -69.139 tors. eta vs tors. theta energy: -147.503 Dist. restrs. and SS energy: 34.105 (S_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: 195 Temperature: 1.050000 Total energy: -1485.090291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.090291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.553740 (E_RNA) where: Base-Base interactions energy: -1053.127 where: short stacking energy: -421.246 Base-Backbone interact. energy: -1.972 local terms energy: -470.454493 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -141.939 Dist. restrs. and SS energy: 40.463 (S_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: 195 Temperature: 1.100000 Total energy: -1418.367985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.367985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.077294 (E_RNA) where: Base-Base interactions energy: -1005.306 where: short stacking energy: -398.547 Base-Backbone interact. energy: 3.771 local terms energy: -448.542641 where: bonds (distance) C4'-P energy: -71.775 bonds (distance) P-C4' energy: -82.573 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -136.764 Dist. restrs. and SS energy: 31.709 (S_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: 195 Temperature: 1.150000 Total energy: -1423.509438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.509438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.739137 (E_RNA) where: Base-Base interactions energy: -1022.556 where: short stacking energy: -418.943 Base-Backbone interact. energy: -0.917 local terms energy: -435.266587 where: bonds (distance) C4'-P energy: -71.205 bonds (distance) P-C4' energy: -72.452 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -139.482 Dist. restrs. and SS energy: 35.230 (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: 195 Temperature: 1.200000 Total energy: -1346.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.501207 (E_RNA) where: Base-Base interactions energy: -945.895 where: short stacking energy: -387.974 Base-Backbone interact. energy: -1.420 local terms energy: -430.185710 where: bonds (distance) C4'-P energy: -65.337 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -94.082 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: 31.289 (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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1265.921962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.921962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.640560 (E_RNA) where: Base-Base interactions energy: -923.919 where: short stacking energy: -375.269 Base-Backbone interact. energy: -3.082 local terms energy: -377.639251 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -83.971 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -118.871 Dist. restrs. and SS energy: 38.719 (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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1102.999856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.999856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.011138 (E_RNA) where: Base-Base interactions energy: -768.076 where: short stacking energy: -313.913 Base-Backbone interact. energy: -0.600 local terms energy: -369.335526 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -73.636 flat angles C4'-P-C4' energy: -87.017 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -98.596 Dist. restrs. and SS energy: 35.011 (S_DIST_RNA) chem. 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: -1090.220572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.220572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.406234 (E_RNA) where: Base-Base interactions energy: -797.053 where: short stacking energy: -311.813 Base-Backbone interact. energy: -0.717 local terms energy: -333.636218 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -79.791 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -102.508 Dist. restrs. and SS energy: 41.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1644.014689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.014689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.895770 (E_RNA) where: Base-Base interactions energy: -1166.273 where: short stacking energy: -475.926 Base-Backbone interact. energy: -1.181 local terms energy: -520.442025 where: bonds (distance) C4'-P energy: -85.037 bonds (distance) P-C4' energy: -94.052 flat angles C4'-P-C4' energy: -106.029 flat angles P-C4'-P energy: -75.381 tors. eta vs tors. theta energy: -159.944 Dist. restrs. and SS energy: 43.881 (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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1592.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.911789 (E_RNA) where: Base-Base interactions energy: -1098.926 where: short stacking energy: -461.464 Base-Backbone interact. energy: -0.237 local terms energy: -525.748986 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -92.823 flat angles C4'-P-C4' energy: -107.955 flat angles P-C4'-P energy: -73.721 tors. eta vs tors. theta energy: -160.525 Dist. restrs. and SS energy: 31.998 (S_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: 196 Temperature: 1.000000 Total energy: -1519.162725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.162725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.011845 (E_RNA) where: Base-Base interactions energy: -1061.463 where: short stacking energy: -435.222 Base-Backbone interact. energy: -2.340 local terms energy: -486.209180 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -104.145 flat angles C4'-P-C4' energy: -97.972 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -139.320 Dist. restrs. and SS energy: 30.849 (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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1493.341001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.341001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.515730 (E_RNA) where: Base-Base interactions energy: -1058.655 where: short stacking energy: -442.934 Base-Backbone interact. energy: 1.321 local terms energy: -472.182301 where: bonds (distance) C4'-P energy: -83.882 bonds (distance) P-C4' energy: -81.320 flat angles C4'-P-C4' energy: -101.076 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -142.944 Dist. restrs. and SS energy: 36.175 (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: 196 Temperature: 1.100000 Total energy: -1444.286644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.286644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.271264 (E_RNA) where: Base-Base interactions energy: -1031.011 where: short stacking energy: -415.457 Base-Backbone interact. energy: 3.088 local terms energy: -449.348091 where: bonds (distance) C4'-P energy: -85.595 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -92.336 flat angles P-C4'-P energy: -59.616 tors. eta vs tors. theta energy: -147.364 Dist. restrs. and SS energy: 32.985 (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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1383.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.193084 (E_RNA) where: Base-Base interactions energy: -1014.310 where: short stacking energy: -409.885 Base-Backbone interact. energy: 4.371 local terms energy: -407.254240 where: bonds (distance) C4'-P energy: -62.375 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -89.000 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -137.128 Dist. restrs. and SS energy: 34.181 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1325.645619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.645619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.056809 (E_RNA) where: Base-Base interactions energy: -939.363 where: short stacking energy: -400.636 Base-Backbone interact. energy: -0.016 local terms energy: -417.677084 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -129.850 Dist. restrs. and SS energy: 31.411 (S_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: 196 Temperature: 1.250000 Total energy: -1269.213559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.213559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.442971 (E_RNA) where: Base-Base interactions energy: -887.612 where: short stacking energy: -360.718 Base-Backbone interact. energy: 1.446 local terms energy: -417.277394 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -94.535 flat angles P-C4'-P energy: -49.968 tors. eta vs tors. theta energy: -128.492 Dist. restrs. and SS energy: 34.229 (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: 196 Temperature: 1.300000 Total energy: -1147.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.028076 (E_RNA) where: Base-Base interactions energy: -822.686 where: short stacking energy: -343.426 Base-Backbone interact. energy: 1.118 local terms energy: -358.460345 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -119.214 Dist. restrs. and SS energy: 32.881 (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: 196 Temperature: 1.350000 Total energy: -1059.714875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.714875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.919970 (E_RNA) where: Base-Base interactions energy: -772.928 where: short stacking energy: -309.506 Base-Backbone interact. energy: -1.890 local terms energy: -335.101412 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -86.208 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -82.951 Dist. restrs. and SS energy: 50.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1654.870361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.870361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.528599 (E_RNA) where: Base-Base interactions energy: -1174.571 where: short stacking energy: -486.181 Base-Backbone interact. energy: -0.639 local terms energy: -522.318737 where: bonds (distance) C4'-P energy: -90.054 bonds (distance) P-C4' energy: -83.164 flat angles C4'-P-C4' energy: -106.110 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -166.575 Dist. restrs. and SS energy: 42.658 (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: 197 Temperature: 0.950000 Total energy: -1583.826809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.826809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.842391 (E_RNA) where: Base-Base interactions energy: -1118.910 where: short stacking energy: -468.030 Base-Backbone interact. energy: -3.052 local terms energy: -494.880837 where: bonds (distance) C4'-P energy: -73.301 bonds (distance) P-C4' energy: -89.896 flat angles C4'-P-C4' energy: -97.537 flat angles P-C4'-P energy: -78.440 tors. eta vs tors. theta energy: -155.707 Dist. restrs. and SS energy: 33.016 (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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1551.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.318535 (E_RNA) where: Base-Base interactions energy: -1087.727 where: short stacking energy: -460.996 Base-Backbone interact. energy: 0.159 local terms energy: -496.751179 where: bonds (distance) C4'-P energy: -89.753 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -100.253 flat angles P-C4'-P energy: -70.543 tors. eta vs tors. theta energy: -144.862 Dist. restrs. and SS energy: 32.872 (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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1505.723222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.723222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.148645 (E_RNA) where: Base-Base interactions energy: -1081.190 where: short stacking energy: -437.504 Base-Backbone interact. energy: -1.305 local terms energy: -462.654352 where: bonds (distance) C4'-P energy: -86.676 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -96.848 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -144.993 Dist. restrs. and SS energy: 39.425 (S_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: 197 Temperature: 1.100000 Total energy: -1438.522202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.522202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.676594 (E_RNA) where: Base-Base interactions energy: -1002.841 where: short stacking energy: -430.398 Base-Backbone interact. energy: -3.324 local terms energy: -471.511274 where: bonds (distance) C4'-P energy: -78.702 bonds (distance) P-C4' energy: -101.313 flat angles C4'-P-C4' energy: -94.797 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -138.411 Dist. restrs. and SS energy: 39.154 (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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1348.359907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.116620 (E_RNA) where: Base-Base interactions energy: -946.319 where: short stacking energy: -394.072 Base-Backbone interact. energy: -2.971 local terms energy: -437.826625 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -75.302 flat angles P-C4'-P energy: -62.257 tors. eta vs tors. theta energy: -138.605 Dist. restrs. and SS energy: 38.757 (S_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: 197 Temperature: 1.200000 Total energy: -1346.773137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.773137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.060877 (E_RNA) where: Base-Base interactions energy: -952.917 where: short stacking energy: -386.513 Base-Backbone interact. energy: -1.438 local terms energy: -427.706199 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -71.445 flat angles C4'-P-C4' energy: -93.326 flat angles P-C4'-P energy: -63.880 tors. eta vs tors. theta energy: -129.292 Dist. restrs. and SS energy: 35.288 (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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1267.010450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.010450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.954557 (E_RNA) where: Base-Base interactions energy: -893.827 where: short stacking energy: -353.170 Base-Backbone interact. energy: -1.123 local terms energy: -414.004494 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -84.080 flat angles C4'-P-C4' energy: -87.931 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -121.263 Dist. restrs. and SS energy: 41.944 (S_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: 197 Temperature: 1.300000 Total energy: -1182.274393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.274393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.642005 (E_RNA) where: Base-Base interactions energy: -847.937 where: short stacking energy: -349.946 Base-Backbone interact. energy: -0.050 local terms energy: -368.654567 where: bonds (distance) C4'-P energy: -78.282 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -105.285 Dist. restrs. and SS energy: 34.368 (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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1034.822355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.822355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.583400 (E_RNA) where: Base-Base interactions energy: -727.203 where: short stacking energy: -282.369 Base-Backbone interact. energy: -0.778 local terms energy: -345.602252 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -101.872 Dist. restrs. and SS energy: 38.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1643.206394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.206394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.719187 (E_RNA) where: Base-Base interactions energy: -1169.853 where: short stacking energy: -491.965 Base-Backbone interact. energy: -1.368 local terms energy: -515.497811 where: bonds (distance) C4'-P energy: -98.569 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -74.020 tors. eta vs tors. theta energy: -164.162 Dist. restrs. and SS energy: 43.513 (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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1580.535035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.535035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.809649 (E_RNA) where: Base-Base interactions energy: -1097.684 where: short stacking energy: -457.895 Base-Backbone interact. energy: -1.783 local terms energy: -511.342587 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -103.778 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -156.948 Dist. restrs. and SS energy: 30.275 (S_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: 198 Temperature: 1.000000 Total energy: -1530.759648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.759648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.170596 (E_RNA) where: Base-Base interactions energy: -1094.952 where: short stacking energy: -443.862 Base-Backbone interact. energy: -1.420 local terms energy: -473.798903 where: bonds (distance) C4'-P energy: -85.502 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -95.906 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -141.184 Dist. restrs. and SS energy: 39.411 (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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1501.465371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.465371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.458582 (E_RNA) where: Base-Base interactions energy: -1058.364 where: short stacking energy: -450.177 Base-Backbone interact. energy: 5.573 local terms energy: -482.667295 where: bonds (distance) C4'-P energy: -92.497 bonds (distance) P-C4' energy: -86.592 flat angles C4'-P-C4' energy: -98.128 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -152.074 Dist. restrs. and SS energy: 33.993 (S_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: 198 Temperature: 1.100000 Total energy: -1448.289164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.289164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.079441 (E_RNA) where: Base-Base interactions energy: -1036.649 where: short stacking energy: -434.940 Base-Backbone interact. energy: -0.101 local terms energy: -447.329249 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -72.727 tors. eta vs tors. theta energy: -140.811 Dist. restrs. and SS energy: 35.790 (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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1347.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.797754 (E_RNA) where: Base-Base interactions energy: -960.938 where: short stacking energy: -413.967 Base-Backbone interact. energy: -1.239 local terms energy: -428.620822 where: bonds (distance) C4'-P energy: -79.700 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -86.742 flat angles P-C4'-P energy: -59.419 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 43.368 (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: 198 Temperature: 1.200000 Total energy: -1335.113744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.113744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.323740 (E_RNA) where: Base-Base interactions energy: -941.240 where: short stacking energy: -389.031 Base-Backbone interact. energy: 1.583 local terms energy: -426.666966 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -94.647 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -129.911 Dist. restrs. and SS energy: 31.210 (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: 198 Temperature: 1.250000 Total energy: -1201.367774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.367774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.385753 (E_RNA) where: Base-Base interactions energy: -868.946 where: short stacking energy: -359.117 Base-Backbone interact. energy: -0.665 local terms energy: -379.774033 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -82.682 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 48.018 (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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1185.490391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.490391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.243516 (E_RNA) where: Base-Base interactions energy: -863.928 where: short stacking energy: -341.336 Base-Backbone interact. energy: 2.967 local terms energy: -360.282635 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -80.518 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -111.208 Dist. restrs. and SS energy: 35.753 (S_DIST_RNA) chem. 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: -1003.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.788235 (E_RNA) where: Base-Base interactions energy: -704.341 where: short stacking energy: -292.669 Base-Backbone interact. energy: 1.617 local terms energy: -346.064417 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -79.770 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -88.133 Dist. restrs. and SS energy: 45.038 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1635.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.169409 (E_RNA) where: Base-Base interactions energy: -1144.620 where: short stacking energy: -471.212 Base-Backbone interact. energy: -2.095 local terms energy: -530.454239 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -100.624 flat angles C4'-P-C4' energy: -107.037 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -162.883 Dist. restrs. and SS energy: 42.018 (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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1583.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.308622 (E_RNA) where: Base-Base interactions energy: -1113.042 where: short stacking energy: -456.358 Base-Backbone interact. energy: 2.930 local terms energy: -512.196792 where: bonds (distance) C4'-P energy: -101.895 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -104.488 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -145.467 Dist. restrs. and SS energy: 38.899 (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: 199 Temperature: 1.000000 Total energy: -1562.660796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.660796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.707056 (E_RNA) where: Base-Base interactions energy: -1107.748 where: short stacking energy: -464.934 Base-Backbone interact. energy: 0.241 local terms energy: -486.200457 where: bonds (distance) C4'-P energy: -90.152 bonds (distance) P-C4' energy: -89.251 flat angles C4'-P-C4' energy: -94.947 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -162.506 Dist. restrs. and SS energy: 31.046 (S_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: 199 Temperature: 1.050000 Total energy: -1486.581005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.581005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.301577 (E_RNA) where: Base-Base interactions energy: -1063.078 where: short stacking energy: -446.618 Base-Backbone interact. energy: 0.044 local terms energy: -459.268100 where: bonds (distance) C4'-P energy: -76.885 bonds (distance) P-C4' energy: -97.205 flat angles C4'-P-C4' energy: -86.748 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -143.549 Dist. restrs. and SS energy: 35.721 (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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1422.145861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.145861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.197427 (E_RNA) where: Base-Base interactions energy: -1000.446 where: short stacking energy: -421.161 Base-Backbone interact. energy: 0.167 local terms energy: -458.918354 where: bonds (distance) C4'-P energy: -87.970 bonds (distance) P-C4' energy: -71.641 flat angles C4'-P-C4' energy: -98.590 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -139.819 Dist. restrs. and SS energy: 37.052 (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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1354.288523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.288523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.975549 (E_RNA) where: Base-Base interactions energy: -967.577 where: short stacking energy: -389.021 Base-Backbone interact. energy: 1.329 local terms energy: -426.727813 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -77.615 flat angles C4'-P-C4' energy: -86.939 flat angles P-C4'-P energy: -58.894 tors. eta vs tors. theta energy: -127.835 Dist. restrs. and SS energy: 38.687 (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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1322.361836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.361836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.420627 (E_RNA) where: Base-Base interactions energy: -946.374 where: short stacking energy: -382.427 Base-Backbone interact. energy: -2.585 local terms energy: -409.461011 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -77.745 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -134.666 Dist. restrs. and SS energy: 36.059 (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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1289.300607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.300607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.117741 (E_RNA) where: Base-Base interactions energy: -919.848 where: short stacking energy: -362.891 Base-Backbone interact. energy: -0.816 local terms energy: -410.453210 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -139.050 Dist. restrs. and SS energy: 41.817 (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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1178.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.859866 (E_RNA) where: Base-Base interactions energy: -827.263 where: short stacking energy: -331.629 Base-Backbone interact. energy: -0.861 local terms energy: -406.735799 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -86.061 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: 56.632 (S_DIST_RNA) chem. 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: -1004.058741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.058741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.486131 (E_RNA) where: Base-Base interactions energy: -668.936 where: short stacking energy: -264.560 Base-Backbone interact. energy: 1.849 local terms energy: -385.398913 where: bonds (distance) C4'-P energy: -81.281 bonds (distance) P-C4' energy: -78.355 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -104.417 Dist. restrs. and SS energy: 48.427 (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: 200 Temperature: 0.900000 Total energy: -1616.649457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.649457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.666187 (E_RNA) where: Base-Base interactions energy: -1164.115 where: short stacking energy: -481.773 Base-Backbone interact. energy: -1.964 local terms energy: -494.587267 where: bonds (distance) C4'-P energy: -77.831 bonds (distance) P-C4' energy: -89.871 flat angles C4'-P-C4' energy: -92.658 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -159.199 Dist. restrs. and SS energy: 44.017 (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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1577.497514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.497514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.921517 (E_RNA) where: Base-Base interactions energy: -1115.239 where: short stacking energy: -462.695 Base-Backbone interact. energy: -0.308 local terms energy: -497.374714 where: bonds (distance) C4'-P energy: -86.367 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -109.857 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -150.865 Dist. restrs. and SS energy: 35.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1552.136734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.136734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.241014 (E_RNA) where: Base-Base interactions energy: -1097.101 where: short stacking energy: -454.802 Base-Backbone interact. energy: 1.791 local terms energy: -489.930642 where: bonds (distance) C4'-P energy: -74.703 bonds (distance) P-C4' energy: -90.883 flat angles C4'-P-C4' energy: -94.099 flat angles P-C4'-P energy: -75.503 tors. eta vs tors. theta energy: -154.743 Dist. restrs. and SS energy: 33.104 (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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1497.089626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.089626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.997848 (E_RNA) where: Base-Base interactions energy: -1053.872 where: short stacking energy: -440.283 Base-Backbone interact. energy: 1.647 local terms energy: -479.772229 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -98.340 flat angles C4'-P-C4' energy: -97.099 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -144.566 Dist. restrs. and SS energy: 34.908 (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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1439.519664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.479632 (E_RNA) where: Base-Base interactions energy: -1027.263 where: short stacking energy: -430.259 Base-Backbone interact. energy: -1.596 local terms energy: -454.621396 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -78.894 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -139.105 Dist. restrs. and SS energy: 43.960 (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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1416.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.774510 (E_RNA) where: Base-Base interactions energy: -984.366 where: short stacking energy: -427.140 Base-Backbone interact. energy: 0.135 local terms energy: -470.543632 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -73.964 tors. eta vs tors. theta energy: -144.346 Dist. restrs. and SS energy: 38.494 (S_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: 200 Temperature: 1.200000 Total energy: -1385.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.003000 (E_RNA) where: Base-Base interactions energy: -962.527 where: short stacking energy: -418.727 Base-Backbone interact. energy: 0.002 local terms energy: -450.478704 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -93.373 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -150.282 Dist. restrs. and SS energy: 27.120 (S_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: 200 Temperature: 1.250000 Total energy: -1260.399441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.399441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.432782 (E_RNA) where: Base-Base interactions energy: -890.853 where: short stacking energy: -376.337 Base-Backbone interact. energy: 1.312 local terms energy: -414.891659 where: bonds (distance) C4'-P energy: -71.695 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -99.821 flat angles P-C4'-P energy: -55.150 tors. eta vs tors. theta energy: -122.405 Dist. restrs. and SS energy: 44.033 (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: 200 Temperature: 1.300000 Total energy: -1189.102580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.102580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.969347 (E_RNA) where: Base-Base interactions energy: -857.194 where: short stacking energy: -344.566 Base-Backbone interact. energy: -1.883 local terms energy: -369.892295 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -90.080 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -111.589 Dist. restrs. and SS energy: 39.867 (S_DIST_RNA) chem. 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: -1042.511282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.511282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.982199 (E_RNA) where: Base-Base interactions energy: -742.422 where: short stacking energy: -294.030 Base-Backbone interact. energy: -0.994 local terms energy: -342.566870 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -67.103 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: 43.471 (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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1634.250019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.250019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.551550 (E_RNA) where: Base-Base interactions energy: -1158.270 where: short stacking energy: -480.934 Base-Backbone interact. energy: -1.230 local terms energy: -521.052072 where: bonds (distance) C4'-P energy: -86.903 bonds (distance) P-C4' energy: -81.706 flat angles C4'-P-C4' energy: -107.955 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -166.304 Dist. restrs. and SS energy: 46.302 (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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1572.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.542597 (E_RNA) where: Base-Base interactions energy: -1111.746 where: short stacking energy: -453.453 Base-Backbone interact. energy: -1.464 local terms energy: -495.332997 where: bonds (distance) C4'-P energy: -92.123 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -108.482 flat angles P-C4'-P energy: -63.942 tors. eta vs tors. theta energy: -149.867 Dist. restrs. and SS energy: 35.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1563.404167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.404167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.943727 (E_RNA) where: Base-Base interactions energy: -1104.662 where: short stacking energy: -475.518 Base-Backbone interact. energy: -2.130 local terms energy: -488.151983 where: bonds (distance) C4'-P energy: -81.744 bonds (distance) P-C4' energy: -77.391 flat angles C4'-P-C4' energy: -98.235 flat angles P-C4'-P energy: -67.018 tors. eta vs tors. theta energy: -163.764 Dist. restrs. and SS energy: 31.540 (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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1484.074800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.074800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.308481 (E_RNA) where: Base-Base interactions energy: -1067.483 where: short stacking energy: -463.600 Base-Backbone interact. energy: 0.143 local terms energy: -453.967985 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -77.338 flat angles C4'-P-C4' energy: -90.600 flat angles P-C4'-P energy: -64.707 tors. eta vs tors. theta energy: -153.256 Dist. restrs. and SS energy: 37.234 (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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1416.250595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.250595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.757536 (E_RNA) where: Base-Base interactions energy: -1002.739 where: short stacking energy: -400.334 Base-Backbone interact. energy: -2.296 local terms energy: -449.722970 where: bonds (distance) C4'-P energy: -85.501 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -93.540 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: 38.507 (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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1380.342426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.342426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.340070 (E_RNA) where: Base-Base interactions energy: -946.339 where: short stacking energy: -390.102 Base-Backbone interact. energy: -0.777 local terms energy: -462.223823 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -86.116 flat angles C4'-P-C4' energy: -91.442 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -149.024 Dist. restrs. and SS energy: 28.998 (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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1366.586443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.586443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.050960 (E_RNA) where: Base-Base interactions energy: -952.427 where: short stacking energy: -396.260 Base-Backbone interact. energy: -1.388 local terms energy: -443.236279 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -89.795 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -140.458 Dist. restrs. and SS energy: 30.465 (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: 201 Temperature: 1.250000 Total energy: -1246.561027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.561027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.864689 (E_RNA) where: Base-Base interactions energy: -867.667 where: short stacking energy: -374.621 Base-Backbone interact. energy: 1.959 local terms energy: -420.157308 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -96.988 flat angles P-C4'-P energy: -50.947 tors. eta vs tors. theta energy: -124.754 Dist. restrs. and SS energy: 39.304 (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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1178.408271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.408271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.992083 (E_RNA) where: Base-Base interactions energy: -819.392 where: short stacking energy: -327.551 Base-Backbone interact. energy: -1.854 local terms energy: -402.746010 where: bonds (distance) C4'-P energy: -74.876 bonds (distance) P-C4' energy: -64.089 flat angles C4'-P-C4' energy: -84.544 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -117.502 Dist. restrs. and SS energy: 45.584 (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: 201 Temperature: 1.350000 Total energy: -1028.842279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.842279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.159492 (E_RNA) where: Base-Base interactions energy: -715.596 where: short stacking energy: -311.772 Base-Backbone interact. energy: 5.666 local terms energy: -364.229539 where: bonds (distance) C4'-P energy: -86.683 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 45.317 (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: 202 Temperature: 0.900000 Total energy: -1629.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.399159 (E_RNA) where: Base-Base interactions energy: -1136.892 where: short stacking energy: -472.238 Base-Backbone interact. energy: 0.302 local terms energy: -535.809494 where: bonds (distance) C4'-P energy: -89.448 bonds (distance) P-C4' energy: -104.507 flat angles C4'-P-C4' energy: -106.996 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -160.541 Dist. restrs. and SS energy: 43.359 (S_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: 202 Temperature: 0.950000 Total energy: -1542.902800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.902800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.894874 (E_RNA) where: Base-Base interactions energy: -1098.420 where: short stacking energy: -462.332 Base-Backbone interact. energy: 2.093 local terms energy: -483.567965 where: bonds (distance) C4'-P energy: -81.674 bonds (distance) P-C4' energy: -86.788 flat angles C4'-P-C4' energy: -97.547 flat angles P-C4'-P energy: -74.396 tors. eta vs tors. theta energy: -143.163 Dist. restrs. and SS energy: 36.992 (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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1546.525323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.525323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.950158 (E_RNA) where: Base-Base interactions energy: -1092.453 where: short stacking energy: -457.608 Base-Backbone interact. energy: -1.120 local terms energy: -485.377066 where: bonds (distance) C4'-P energy: -84.962 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -99.574 flat angles P-C4'-P energy: -65.594 tors. eta vs tors. theta energy: -157.538 Dist. restrs. and SS energy: 32.425 (S_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: 202 Temperature: 1.050000 Total energy: -1473.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.778620 (E_RNA) where: Base-Base interactions energy: -1018.770 where: short stacking energy: -444.077 Base-Backbone interact. energy: -0.255 local terms energy: -487.753775 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -90.496 flat angles C4'-P-C4' energy: -100.290 flat angles P-C4'-P energy: -67.457 tors. eta vs tors. theta energy: -140.340 Dist. restrs. and SS energy: 33.294 (S_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: 202 Temperature: 1.100000 Total energy: -1417.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.976469 (E_RNA) where: Base-Base interactions energy: -1016.861 where: short stacking energy: -412.337 Base-Backbone interact. energy: 1.932 local terms energy: -443.048341 where: bonds (distance) C4'-P energy: -75.682 bonds (distance) P-C4' energy: -84.006 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -143.643 Dist. restrs. and SS energy: 40.672 (S_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: 202 Temperature: 1.150000 Total energy: -1386.529719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.529719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.147698 (E_RNA) where: Base-Base interactions energy: -971.821 where: short stacking energy: -377.461 Base-Backbone interact. energy: 0.247 local terms energy: -443.573614 where: bonds (distance) C4'-P energy: -76.455 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -91.376 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -134.693 Dist. restrs. and SS energy: 28.618 (S_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: 202 Temperature: 1.200000 Total energy: -1401.196074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.196074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.832090 (E_RNA) where: Base-Base interactions energy: -976.691 where: short stacking energy: -415.532 Base-Backbone interact. energy: -2.185 local terms energy: -453.956823 where: bonds (distance) C4'-P energy: -73.971 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -94.743 flat angles P-C4'-P energy: -63.295 tors. eta vs tors. theta energy: -150.274 Dist. restrs. and SS energy: 31.636 (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: 202 Temperature: 1.250000 Total energy: -1224.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.596206 (E_RNA) where: Base-Base interactions energy: -895.463 where: short stacking energy: -386.288 Base-Backbone interact. energy: 1.472 local terms energy: -368.605898 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -133.418 Dist. restrs. and SS energy: 38.440 (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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1165.880404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.880404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.685052 (E_RNA) where: Base-Base interactions energy: -826.343 where: short stacking energy: -333.665 Base-Backbone interact. energy: -0.933 local terms energy: -390.409181 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -84.316 flat angles C4'-P-C4' energy: -85.602 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 51.805 (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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1017.603995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.603995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.313773 (E_RNA) where: Base-Base interactions energy: -708.466 where: short stacking energy: -297.669 Base-Backbone interact. energy: -2.926 local terms energy: -355.920972 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 49.710 (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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1653.849349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.849349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.736904 (E_RNA) where: Base-Base interactions energy: -1165.974 where: short stacking energy: -482.346 Base-Backbone interact. energy: -2.443 local terms energy: -528.319541 where: bonds (distance) C4'-P energy: -92.923 bonds (distance) P-C4' energy: -85.542 flat angles C4'-P-C4' energy: -105.888 flat angles P-C4'-P energy: -80.901 tors. eta vs tors. theta energy: -163.065 Dist. restrs. and SS energy: 42.888 (S_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: 203 Temperature: 0.950000 Total energy: -1588.500409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.500409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.110348 (E_RNA) where: Base-Base interactions energy: -1117.898 where: short stacking energy: -456.546 Base-Backbone interact. energy: -2.024 local terms energy: -499.188293 where: bonds (distance) C4'-P energy: -89.410 bonds (distance) P-C4' energy: -88.369 flat angles C4'-P-C4' energy: -94.457 flat angles P-C4'-P energy: -70.944 tors. eta vs tors. theta energy: -156.008 Dist. restrs. and SS energy: 30.610 (S_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: 203 Temperature: 1.000000 Total energy: -1527.818020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.818020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.584123 (E_RNA) where: Base-Base interactions energy: -1066.809 where: short stacking energy: -444.170 Base-Backbone interact. energy: 0.822 local terms energy: -497.597304 where: bonds (distance) C4'-P energy: -85.691 bonds (distance) P-C4' energy: -96.814 flat angles C4'-P-C4' energy: -105.334 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -141.655 Dist. restrs. and SS energy: 35.766 (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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1455.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.415536 (E_RNA) where: Base-Base interactions energy: -1019.198 where: short stacking energy: -424.760 Base-Backbone interact. energy: -1.770 local terms energy: -466.447462 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -73.900 flat angles C4'-P-C4' energy: -105.007 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -134.922 Dist. restrs. and SS energy: 31.512 (S_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: 203 Temperature: 1.100000 Total energy: -1397.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.591083 (E_RNA) where: Base-Base interactions energy: -1007.976 where: short stacking energy: -411.533 Base-Backbone interact. energy: -0.255 local terms energy: -429.359999 where: bonds (distance) C4'-P energy: -80.845 bonds (distance) P-C4' energy: -82.070 flat angles C4'-P-C4' energy: -87.228 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -126.928 Dist. restrs. and SS energy: 40.578 (S_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: 203 Temperature: 1.150000 Total energy: -1391.448159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.448159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.383279 (E_RNA) where: Base-Base interactions energy: -975.845 where: short stacking energy: -415.272 Base-Backbone interact. energy: -0.589 local terms energy: -446.949076 where: bonds (distance) C4'-P energy: -80.992 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -95.162 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -137.483 Dist. restrs. and SS energy: 31.935 (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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1363.961502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.961502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.794293 (E_RNA) where: Base-Base interactions energy: -963.257 where: short stacking energy: -391.559 Base-Backbone interact. energy: -1.654 local terms energy: -431.883830 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -97.819 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -137.836 Dist. restrs. and SS energy: 32.833 (S_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: 203 Temperature: 1.250000 Total energy: -1192.632182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.632182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.181055 (E_RNA) where: Base-Base interactions energy: -839.220 where: short stacking energy: -345.714 Base-Backbone interact. energy: 2.634 local terms energy: -399.595262 where: bonds (distance) C4'-P energy: -81.909 bonds (distance) P-C4' energy: -81.840 flat angles C4'-P-C4' energy: -82.681 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -104.524 Dist. restrs. and SS energy: 43.549 (S_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: 203 Temperature: 1.300000 Total energy: -1190.771190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.771190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.100737 (E_RNA) where: Base-Base interactions energy: -846.326 where: short stacking energy: -348.360 Base-Backbone interact. energy: -0.104 local terms energy: -388.670296 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -83.797 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -115.877 Dist. restrs. and SS energy: 44.330 (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: 203 Temperature: 1.350000 Total energy: -1007.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.820851 (E_RNA) where: Base-Base interactions energy: -739.065 where: short stacking energy: -285.755 Base-Backbone interact. energy: 3.533 local terms energy: -312.289557 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: 40.079 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1646.174463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.174463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.160268 (E_RNA) where: Base-Base interactions energy: -1177.980 where: short stacking energy: -483.899 Base-Backbone interact. energy: -1.695 local terms energy: -511.485232 where: bonds (distance) C4'-P energy: -77.005 bonds (distance) P-C4' energy: -87.204 flat angles C4'-P-C4' energy: -107.575 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -159.072 Dist. restrs. and SS energy: 44.986 (S_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: 204 Temperature: 0.950000 Total energy: -1602.001877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.001877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.840538 (E_RNA) where: Base-Base interactions energy: -1130.125 where: short stacking energy: -479.735 Base-Backbone interact. energy: -0.213 local terms energy: -504.502609 where: bonds (distance) C4'-P energy: -88.943 bonds (distance) P-C4' energy: -90.562 flat angles C4'-P-C4' energy: -102.974 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -158.644 Dist. restrs. and SS energy: 32.839 (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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1534.616992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.616992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.432478 (E_RNA) where: Base-Base interactions energy: -1092.871 where: short stacking energy: -447.854 Base-Backbone interact. energy: 0.943 local terms energy: -480.504555 where: bonds (distance) C4'-P energy: -92.756 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -93.697 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -152.425 Dist. restrs. and SS energy: 37.815 (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: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1489.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.042706 (E_RNA) where: Base-Base interactions energy: -1060.596 where: short stacking energy: -422.875 Base-Backbone interact. energy: 0.164 local terms energy: -470.611194 where: bonds (distance) C4'-P energy: -89.392 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -105.231 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -138.159 Dist. restrs. and SS energy: 41.309 (S_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: 204 Temperature: 1.100000 Total energy: -1399.251076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.251076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.641854 (E_RNA) where: Base-Base interactions energy: -993.846 where: short stacking energy: -419.561 Base-Backbone interact. energy: -1.361 local terms energy: -434.434339 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -81.698 flat angles C4'-P-C4' energy: -90.064 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -134.502 Dist. restrs. and SS energy: 30.391 (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: 204 Temperature: 1.150000 Total energy: -1367.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.801382 (E_RNA) where: Base-Base interactions energy: -945.527 where: short stacking energy: -396.318 Base-Backbone interact. energy: -1.604 local terms energy: -454.669868 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -82.984 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -137.985 Dist. restrs. and SS energy: 34.023 (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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1341.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.566116 (E_RNA) where: Base-Base interactions energy: -939.399 where: short stacking energy: -393.458 Base-Backbone interact. energy: -0.058 local terms energy: -431.109324 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -91.880 flat angles P-C4'-P energy: -54.537 tors. eta vs tors. theta energy: -134.408 Dist. restrs. and SS energy: 28.777 (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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1194.236468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.236468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.323880 (E_RNA) where: Base-Base interactions energy: -849.506 where: short stacking energy: -334.518 Base-Backbone interact. energy: -1.229 local terms energy: -391.589044 where: bonds (distance) C4'-P energy: -79.776 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -80.515 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -104.415 Dist. restrs. and SS energy: 48.087 (S_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: 204 Temperature: 1.300000 Total energy: -1159.517675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.517675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.645946 (E_RNA) where: Base-Base interactions energy: -813.572 where: short stacking energy: -324.241 Base-Backbone interact. energy: -1.705 local terms energy: -390.369035 where: bonds (distance) C4'-P energy: -83.634 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -83.406 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: 46.128 (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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1037.555568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.555568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.705803 (E_RNA) where: Base-Base interactions energy: -729.655 where: short stacking energy: -288.436 Base-Backbone interact. energy: -1.605 local terms energy: -349.446240 where: bonds (distance) C4'-P energy: -73.708 bonds (distance) P-C4' energy: -69.642 flat angles C4'-P-C4' energy: -76.913 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: 43.150 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1659.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.983470 (E_RNA) where: Base-Base interactions energy: -1162.252 where: short stacking energy: -485.179 Base-Backbone interact. energy: -0.692 local terms energy: -538.039842 where: bonds (distance) C4'-P energy: -89.947 bonds (distance) P-C4' energy: -101.363 flat angles C4'-P-C4' energy: -112.153 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: -160.282 Dist. restrs. and SS energy: 41.532 (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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1609.775045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.775045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.404945 (E_RNA) where: Base-Base interactions energy: -1135.984 where: short stacking energy: -463.154 Base-Backbone interact. energy: -0.621 local terms energy: -503.799312 where: bonds (distance) C4'-P energy: -82.031 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -104.635 flat angles P-C4'-P energy: -78.454 tors. eta vs tors. theta energy: -158.568 Dist. restrs. and SS energy: 30.630 (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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1517.719708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.719708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.757711 (E_RNA) where: Base-Base interactions energy: -1078.972 where: short stacking energy: -428.627 Base-Backbone interact. energy: -1.719 local terms energy: -472.066429 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -86.175 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -145.978 Dist. restrs. and SS energy: 35.038 (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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1504.905333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.905333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.076484 (E_RNA) where: Base-Base interactions energy: -1064.288 where: short stacking energy: -454.787 Base-Backbone interact. energy: -1.329 local terms energy: -476.459894 where: bonds (distance) C4'-P energy: -70.194 bonds (distance) P-C4' energy: -81.454 flat angles C4'-P-C4' energy: -103.510 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -155.903 Dist. restrs. and SS energy: 37.171 (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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1458.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.575552 (E_RNA) where: Base-Base interactions energy: -1033.674 where: short stacking energy: -435.448 Base-Backbone interact. energy: -2.288 local terms energy: -457.614047 where: bonds (distance) C4'-P energy: -82.074 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -92.039 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -138.259 Dist. restrs. and SS energy: 35.101 (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: 205 Temperature: 1.150000 Total energy: -1374.576220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.576220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.986026 (E_RNA) where: Base-Base interactions energy: -967.757 where: short stacking energy: -388.100 Base-Backbone interact. energy: 1.111 local terms energy: -439.340101 where: bonds (distance) C4'-P energy: -62.640 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -97.718 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -139.621 Dist. restrs. and SS energy: 31.410 (S_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: 205 Temperature: 1.200000 Total energy: -1321.038879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.038879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.842702 (E_RNA) where: Base-Base interactions energy: -942.018 where: short stacking energy: -392.676 Base-Backbone interact. energy: -1.034 local terms energy: -412.791148 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -94.349 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -129.559 Dist. restrs. and SS energy: 34.804 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1217.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.819169 (E_RNA) where: Base-Base interactions energy: -863.848 where: short stacking energy: -354.859 Base-Backbone interact. energy: -1.655 local terms energy: -396.316419 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -65.527 flat angles C4'-P-C4' energy: -93.894 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -120.028 Dist. restrs. and SS energy: 44.721 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1203.878288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.719263 (E_RNA) where: Base-Base interactions energy: -852.082 where: short stacking energy: -341.412 Base-Backbone interact. energy: 3.444 local terms energy: -395.081277 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -87.783 flat angles P-C4'-P energy: -53.149 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 39.841 (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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1072.458190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.458190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.035926 (E_RNA) where: Base-Base interactions energy: -764.477 where: short stacking energy: -323.260 Base-Backbone interact. energy: 1.717 local terms energy: -361.276284 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -80.694 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -98.064 Dist. restrs. and SS energy: 51.578 (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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1631.458890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.458890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.705664 (E_RNA) where: Base-Base interactions energy: -1172.368 where: short stacking energy: -492.023 Base-Backbone interact. energy: -0.296 local terms energy: -506.042086 where: bonds (distance) C4'-P energy: -91.466 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -101.299 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -161.030 Dist. restrs. and SS energy: 47.247 (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: 206 Temperature: 0.950000 Total energy: -1602.979389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.979389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.530007 (E_RNA) where: Base-Base interactions energy: -1137.957 where: short stacking energy: -471.860 Base-Backbone interact. energy: -1.906 local terms energy: -492.667319 where: bonds (distance) C4'-P energy: -88.706 bonds (distance) P-C4' energy: -76.631 flat angles C4'-P-C4' energy: -111.828 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -157.543 Dist. restrs. and SS energy: 29.551 (S_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: 206 Temperature: 1.000000 Total energy: -1521.650609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.650609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.846720 (E_RNA) where: Base-Base interactions energy: -1092.945 where: short stacking energy: -438.605 Base-Backbone interact. energy: -1.239 local terms energy: -463.662773 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -91.970 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -147.786 Dist. restrs. and SS energy: 36.196 (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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1497.973479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.973479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.687574 (E_RNA) where: Base-Base interactions energy: -1036.377 where: short stacking energy: -429.430 Base-Backbone interact. energy: -0.468 local terms energy: -491.843237 where: bonds (distance) C4'-P energy: -72.652 bonds (distance) P-C4' energy: -94.597 flat angles C4'-P-C4' energy: -107.207 flat angles P-C4'-P energy: -72.387 tors. eta vs tors. theta energy: -145.000 Dist. restrs. and SS energy: 30.714 (S_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: 206 Temperature: 1.100000 Total energy: -1401.830736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.830736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.607720 (E_RNA) where: Base-Base interactions energy: -968.550 where: short stacking energy: -399.419 Base-Backbone interact. energy: -1.660 local terms energy: -466.397977 where: bonds (distance) C4'-P energy: -82.826 bonds (distance) P-C4' energy: -80.985 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -70.970 tors. eta vs tors. theta energy: -134.056 Dist. restrs. and SS energy: 34.777 (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: 206 Temperature: 1.150000 Total energy: -1387.878680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.878680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.314221 (E_RNA) where: Base-Base interactions energy: -991.006 where: short stacking energy: -417.437 Base-Backbone interact. energy: 0.156 local terms energy: -434.464302 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -77.218 flat angles C4'-P-C4' energy: -94.018 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -138.763 Dist. restrs. and SS energy: 37.436 (S_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: 206 Temperature: 1.200000 Total energy: -1349.665312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.665312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.334346 (E_RNA) where: Base-Base interactions energy: -955.596 where: short stacking energy: -414.819 Base-Backbone interact. energy: -0.405 local terms energy: -423.333335 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -94.347 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -138.337 Dist. restrs. and SS energy: 29.669 (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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1238.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.413993 (E_RNA) where: Base-Base interactions energy: -878.059 where: short stacking energy: -362.554 Base-Backbone interact. energy: -0.548 local terms energy: -399.807671 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -84.288 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -122.359 Dist. restrs. and SS energy: 39.444 (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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1204.748863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.748863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.515881 (E_RNA) where: Base-Base interactions energy: -858.698 where: short stacking energy: -341.999 Base-Backbone interact. energy: -2.930 local terms energy: -386.888659 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -109.844 Dist. restrs. and SS energy: 43.767 (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: 206 Temperature: 1.350000 Total energy: -1045.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.279648 (E_RNA) where: Base-Base interactions energy: -707.927 where: short stacking energy: -292.591 Base-Backbone interact. energy: 1.749 local terms energy: -376.101702 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -75.206 flat angles P-C4'-P energy: -57.050 tors. eta vs tors. theta energy: -97.063 Dist. restrs. and SS energy: 37.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1645.758436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.758436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.964207 (E_RNA) where: Base-Base interactions energy: -1173.275 where: short stacking energy: -497.160 Base-Backbone interact. energy: -1.502 local terms energy: -515.187390 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -89.092 flat angles C4'-P-C4' energy: -107.554 flat angles P-C4'-P energy: -67.656 tors. eta vs tors. theta energy: -163.781 Dist. restrs. and SS energy: 44.206 (S_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: 207 Temperature: 0.950000 Total energy: -1567.827267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.827267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.326645 (E_RNA) where: Base-Base interactions energy: -1109.540 where: short stacking energy: -447.648 Base-Backbone interact. energy: 0.696 local terms energy: -495.482499 where: bonds (distance) C4'-P energy: -88.209 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -102.919 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -149.805 Dist. restrs. and SS energy: 36.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1567.071597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.071597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.632221 (E_RNA) where: Base-Base interactions energy: -1104.346 where: short stacking energy: -465.385 Base-Backbone interact. energy: -0.766 local terms energy: -497.520344 where: bonds (distance) C4'-P energy: -91.363 bonds (distance) P-C4' energy: -90.820 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -158.698 Dist. restrs. and SS energy: 35.561 (S_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: 207 Temperature: 1.050000 Total energy: -1502.954898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.954898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.843706 (E_RNA) where: Base-Base interactions energy: -1061.941 where: short stacking energy: -437.654 Base-Backbone interact. energy: -3.589 local terms energy: -472.313800 where: bonds (distance) C4'-P energy: -84.412 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -103.398 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -139.456 Dist. restrs. and SS energy: 34.889 (S_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: 207 Temperature: 1.100000 Total energy: -1451.869518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.869518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.587281 (E_RNA) where: Base-Base interactions energy: -1029.806 where: short stacking energy: -437.967 Base-Backbone interact. energy: -0.128 local terms energy: -456.653414 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -90.564 flat angles C4'-P-C4' energy: -93.041 flat angles P-C4'-P energy: -64.494 tors. eta vs tors. theta energy: -143.859 Dist. restrs. and SS energy: 34.718 (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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1406.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.264146 (E_RNA) where: Base-Base interactions energy: -1038.461 where: short stacking energy: -415.289 Base-Backbone interact. energy: 1.522 local terms energy: -404.325278 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -85.845 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -139.051 Dist. restrs. and SS energy: 34.406 (S_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: 207 Temperature: 1.200000 Total energy: -1355.839121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.839121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.394117 (E_RNA) where: Base-Base interactions energy: -948.140 where: short stacking energy: -403.704 Base-Backbone interact. energy: 2.028 local terms energy: -442.281550 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -86.510 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -66.675 tors. eta vs tors. theta energy: -145.964 Dist. restrs. and SS energy: 32.555 (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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1286.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.747601 (E_RNA) where: Base-Base interactions energy: -914.413 where: short stacking energy: -372.312 Base-Backbone interact. energy: 2.174 local terms energy: -413.508625 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -86.047 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -117.966 Dist. restrs. and SS energy: 39.154 (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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1175.765035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.765035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.149645 (E_RNA) where: Base-Base interactions energy: -846.149 where: short stacking energy: -352.628 Base-Backbone interact. energy: 6.153 local terms energy: -380.153928 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -113.389 Dist. restrs. and SS energy: 44.385 (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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1122.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.800362 (E_RNA) where: Base-Base interactions energy: -794.252 where: short stacking energy: -333.862 Base-Backbone interact. energy: -0.622 local terms energy: -370.926836 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -77.593 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -111.522 Dist. restrs. and SS energy: 43.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1641.901965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.901965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.549429 (E_RNA) where: Base-Base interactions energy: -1166.166 where: short stacking energy: -482.556 Base-Backbone interact. energy: -1.098 local terms energy: -516.285447 where: bonds (distance) C4'-P energy: -93.247 bonds (distance) P-C4' energy: -88.641 flat angles C4'-P-C4' energy: -107.550 flat angles P-C4'-P energy: -66.443 tors. eta vs tors. theta energy: -160.404 Dist. restrs. and SS energy: 41.647 (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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1538.785248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.785248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.835464 (E_RNA) where: Base-Base interactions energy: -1091.079 where: short stacking energy: -457.890 Base-Backbone interact. energy: -2.431 local terms energy: -486.325512 where: bonds (distance) C4'-P energy: -78.955 bonds (distance) P-C4' energy: -89.010 flat angles C4'-P-C4' energy: -94.928 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -149.821 Dist. restrs. and SS energy: 41.050 (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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1557.937471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.937471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.583663 (E_RNA) where: Base-Base interactions energy: -1098.571 where: short stacking energy: -464.547 Base-Backbone interact. energy: -1.265 local terms energy: -492.747164 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -85.823 flat angles C4'-P-C4' energy: -103.437 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -159.406 Dist. restrs. and SS energy: 34.646 (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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1487.962538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.049438 (E_RNA) where: Base-Base interactions energy: -1060.918 where: short stacking energy: -441.020 Base-Backbone interact. energy: -1.417 local terms energy: -458.714345 where: bonds (distance) C4'-P energy: -88.568 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -103.889 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -149.021 Dist. restrs. and SS energy: 33.087 (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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1428.312586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.312586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.422316 (E_RNA) where: Base-Base interactions energy: -1031.384 where: short stacking energy: -418.677 Base-Backbone interact. energy: -1.554 local terms energy: -427.484146 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -91.861 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -135.229 Dist. restrs. and SS energy: 32.110 (S_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: 208 Temperature: 1.150000 Total energy: -1410.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.335441 (E_RNA) where: Base-Base interactions energy: -1012.427 where: short stacking energy: -416.519 Base-Backbone interact. energy: -1.009 local terms energy: -435.899617 where: bonds (distance) C4'-P energy: -83.713 bonds (distance) P-C4' energy: -87.357 flat angles C4'-P-C4' energy: -83.482 flat angles P-C4'-P energy: -51.871 tors. eta vs tors. theta energy: -129.477 Dist. restrs. and SS energy: 39.327 (S_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: 208 Temperature: 1.200000 Total energy: -1321.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.786007 (E_RNA) where: Base-Base interactions energy: -931.439 where: short stacking energy: -394.655 Base-Backbone interact. energy: -0.277 local terms energy: -425.070033 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -98.771 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -144.360 Dist. restrs. and SS energy: 35.777 (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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1279.656555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.656555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.860466 (E_RNA) where: Base-Base interactions energy: -890.314 where: short stacking energy: -376.537 Base-Backbone interact. energy: -0.408 local terms energy: -427.138473 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -77.084 flat angles C4'-P-C4' energy: -94.024 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -134.700 Dist. restrs. and SS energy: 38.204 (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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1201.914235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.914235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.183178 (E_RNA) where: Base-Base interactions energy: -855.483 where: short stacking energy: -342.279 Base-Backbone interact. energy: -1.449 local terms energy: -381.250534 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -93.948 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -123.734 Dist. restrs. and SS energy: 36.269 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1114.396648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.396648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.644504 (E_RNA) where: Base-Base interactions energy: -812.678 where: short stacking energy: -315.062 Base-Backbone interact. energy: -0.733 local terms energy: -346.233531 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -70.189 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: 45.248 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1635.077934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.414034 (E_RNA) where: Base-Base interactions energy: -1146.845 where: short stacking energy: -480.690 Base-Backbone interact. energy: 0.169 local terms energy: -532.738097 where: bonds (distance) C4'-P energy: -87.353 bonds (distance) P-C4' energy: -96.361 flat angles C4'-P-C4' energy: -108.228 flat angles P-C4'-P energy: -71.882 tors. eta vs tors. theta energy: -168.915 Dist. restrs. and SS energy: 44.336 (S_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: 209 Temperature: 0.950000 Total energy: -1580.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.142107 (E_RNA) where: Base-Base interactions energy: -1112.499 where: short stacking energy: -466.536 Base-Backbone interact. energy: -2.541 local terms energy: -499.102803 where: bonds (distance) C4'-P energy: -92.756 bonds (distance) P-C4' energy: -83.899 flat angles C4'-P-C4' energy: -98.353 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -157.037 Dist. restrs. and SS energy: 33.528 (S_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: 209 Temperature: 1.000000 Total energy: -1517.812754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.812754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.788577 (E_RNA) where: Base-Base interactions energy: -1080.879 where: short stacking energy: -450.168 Base-Backbone interact. energy: -3.091 local terms energy: -473.818531 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -99.050 flat angles P-C4'-P energy: -68.123 tors. eta vs tors. theta energy: -144.186 Dist. restrs. and SS energy: 39.976 (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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1497.659100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.659100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.973116 (E_RNA) where: Base-Base interactions energy: -1061.262 where: short stacking energy: -411.853 Base-Backbone interact. energy: -2.328 local terms energy: -471.383131 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -81.271 flat angles C4'-P-C4' energy: -98.817 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -141.478 Dist. restrs. and SS energy: 37.314 (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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1438.629979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.629979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.820318 (E_RNA) where: Base-Base interactions energy: -1033.193 where: short stacking energy: -421.338 Base-Backbone interact. energy: -0.702 local terms energy: -440.925039 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -82.575 flat angles C4'-P-C4' energy: -90.049 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -134.813 Dist. restrs. and SS energy: 36.190 (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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1384.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.527303 (E_RNA) where: Base-Base interactions energy: -972.134 where: short stacking energy: -400.752 Base-Backbone interact. energy: -1.087 local terms energy: -447.306509 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -104.983 flat angles P-C4'-P energy: -53.307 tors. eta vs tors. theta energy: -136.867 Dist. restrs. and SS energy: 35.620 (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: 209 Temperature: 1.200000 Total energy: -1325.876185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.876185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.668475 (E_RNA) where: Base-Base interactions energy: -949.463 where: short stacking energy: -401.040 Base-Backbone interact. energy: 1.662 local terms energy: -415.867474 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -88.735 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 37.792 (S_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: 209 Temperature: 1.250000 Total energy: -1303.984918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.984918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.735128 (E_RNA) where: Base-Base interactions energy: -912.932 where: short stacking energy: -385.342 Base-Backbone interact. energy: 4.214 local terms energy: -429.017366 where: bonds (distance) C4'-P energy: -86.315 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -53.540 tors. eta vs tors. theta energy: -131.009 Dist. restrs. and SS energy: 33.750 (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: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1239.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.144269 (E_RNA) where: Base-Base interactions energy: -861.095 where: short stacking energy: -359.190 Base-Backbone interact. energy: -0.240 local terms energy: -421.809332 where: bonds (distance) C4'-P energy: -72.589 bonds (distance) P-C4' energy: -82.959 flat angles C4'-P-C4' energy: -94.076 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -115.764 Dist. restrs. and SS energy: 43.633 (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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1070.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.339644 (E_RNA) where: Base-Base interactions energy: -731.417 where: short stacking energy: -304.167 Base-Backbone interact. energy: -1.044 local terms energy: -379.879451 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -96.669 Dist. restrs. and SS energy: 42.096 (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: 210 Temperature: 0.900000 Total energy: -1652.637928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.637928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.781572 (E_RNA) where: Base-Base interactions energy: -1169.957 where: short stacking energy: -502.271 Base-Backbone interact. energy: -0.505 local terms energy: -524.319289 where: bonds (distance) C4'-P energy: -95.561 bonds (distance) P-C4' energy: -92.051 flat angles C4'-P-C4' energy: -101.194 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -164.571 Dist. restrs. and SS energy: 42.144 (S_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: 210 Temperature: 0.950000 Total energy: -1580.603885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.603885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.435356 (E_RNA) where: Base-Base interactions energy: -1103.424 where: short stacking energy: -467.658 Base-Backbone interact. energy: -2.165 local terms energy: -509.846242 where: bonds (distance) C4'-P energy: -99.097 bonds (distance) P-C4' energy: -90.247 flat angles C4'-P-C4' energy: -102.361 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -159.727 Dist. restrs. and SS energy: 34.831 (S_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: 210 Temperature: 1.000000 Total energy: -1514.739094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.739094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.253532 (E_RNA) where: Base-Base interactions energy: -1079.188 where: short stacking energy: -440.870 Base-Backbone interact. energy: -1.708 local terms energy: -476.357989 where: bonds (distance) C4'-P energy: -82.481 bonds (distance) P-C4' energy: -89.516 flat angles C4'-P-C4' energy: -96.573 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -136.428 Dist. restrs. and SS energy: 42.514 (S_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: 210 Temperature: 1.050000 Total energy: -1491.054528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.054528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.837562 (E_RNA) where: Base-Base interactions energy: -1066.840 where: short stacking energy: -448.785 Base-Backbone interact. energy: -0.441 local terms energy: -459.556215 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -80.065 flat angles C4'-P-C4' energy: -92.258 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -150.689 Dist. restrs. and SS energy: 35.783 (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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1392.455791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.455791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.805070 (E_RNA) where: Base-Base interactions energy: -1000.162 where: short stacking energy: -404.573 Base-Backbone interact. energy: -0.285 local terms energy: -428.358599 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -76.494 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -133.348 Dist. restrs. and SS energy: 36.349 (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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1371.922530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.922530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.406439 (E_RNA) where: Base-Base interactions energy: -975.789 where: short stacking energy: -405.798 Base-Backbone interact. energy: 0.532 local terms energy: -429.149091 where: bonds (distance) C4'-P energy: -77.038 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -88.598 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -129.482 Dist. restrs. and SS energy: 32.484 (S_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: 210 Temperature: 1.200000 Total energy: -1333.682000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.682000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.691983 (E_RNA) where: Base-Base interactions energy: -946.546 where: short stacking energy: -405.743 Base-Backbone interact. energy: 2.210 local terms energy: -434.355663 where: bonds (distance) C4'-P energy: -81.227 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -94.177 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -130.286 Dist. restrs. and SS energy: 45.010 (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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1248.832621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.832621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.675287 (E_RNA) where: Base-Base interactions energy: -863.155 where: short stacking energy: -374.215 Base-Backbone interact. energy: -0.796 local terms energy: -420.723559 where: bonds (distance) C4'-P energy: -70.043 bonds (distance) P-C4' energy: -80.758 flat angles C4'-P-C4' energy: -82.634 flat angles P-C4'-P energy: -58.504 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 35.843 (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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1181.586004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.586004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.064973 (E_RNA) where: Base-Base interactions energy: -828.829 where: short stacking energy: -333.058 Base-Backbone interact. energy: -0.449 local terms energy: -387.786738 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -84.214 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -115.017 Dist. restrs. and SS energy: 35.479 (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: 210 Temperature: 1.350000 Total energy: -1056.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.535771 (E_RNA) where: Base-Base interactions energy: -748.685 where: short stacking energy: -312.785 Base-Backbone interact. energy: 0.267 local terms energy: -366.117648 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -96.352 Dist. restrs. and SS energy: 57.828 (S_DIST_RNA) chem. 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: -1647.465866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.465866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.186856 (E_RNA) where: Base-Base interactions energy: -1166.590 where: short stacking energy: -489.029 Base-Backbone interact. energy: -0.464 local terms energy: -526.132664 where: bonds (distance) C4'-P energy: -91.260 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -110.274 flat angles P-C4'-P energy: -73.772 tors. eta vs tors. theta energy: -161.214 Dist. restrs. and SS energy: 45.721 (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: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1574.395612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.395612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.122883 (E_RNA) where: Base-Base interactions energy: -1095.910 where: short stacking energy: -463.483 Base-Backbone interact. energy: -1.733 local terms energy: -510.480285 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -97.746 flat angles C4'-P-C4' energy: -97.629 flat angles P-C4'-P energy: -67.941 tors. eta vs tors. theta energy: -158.682 Dist. restrs. and SS energy: 33.727 (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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1518.891122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.891122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.007353 (E_RNA) where: Base-Base interactions energy: -1091.480 where: short stacking energy: -438.474 Base-Backbone interact. energy: -0.271 local terms energy: -463.256192 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -96.811 flat angles P-C4'-P energy: -72.880 tors. eta vs tors. theta energy: -143.079 Dist. restrs. and SS energy: 36.116 (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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1484.380344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.380344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.585124 (E_RNA) where: Base-Base interactions energy: -1051.712 where: short stacking energy: -443.411 Base-Backbone interact. energy: -1.600 local terms energy: -466.273691 where: bonds (distance) C4'-P energy: -89.787 bonds (distance) P-C4' energy: -81.597 flat angles C4'-P-C4' energy: -94.774 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -143.423 Dist. restrs. and SS energy: 35.205 (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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1414.587917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.587917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.204704 (E_RNA) where: Base-Base interactions energy: -1009.035 where: short stacking energy: -415.117 Base-Backbone interact. energy: -0.793 local terms energy: -442.377282 where: bonds (distance) C4'-P energy: -92.393 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -81.772 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -136.740 Dist. restrs. and SS energy: 37.617 (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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1361.097352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.097352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.413829 (E_RNA) where: Base-Base interactions energy: -971.392 where: short stacking energy: -396.528 Base-Backbone interact. energy: -0.681 local terms energy: -424.340833 where: bonds (distance) C4'-P energy: -76.941 bonds (distance) P-C4' energy: -82.827 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -58.552 tors. eta vs tors. theta energy: -125.250 Dist. restrs. and SS energy: 35.316 (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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1360.276136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.276136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.407850 (E_RNA) where: Base-Base interactions energy: -948.744 where: short stacking energy: -402.031 Base-Backbone interact. energy: -1.637 local terms energy: -450.026770 where: bonds (distance) C4'-P energy: -81.573 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -141.643 Dist. restrs. and SS energy: 40.132 (S_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: 211 Temperature: 1.250000 Total energy: -1318.859324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.006220 (E_RNA) where: Base-Base interactions energy: -950.286 where: short stacking energy: -399.597 Base-Backbone interact. energy: -1.439 local terms energy: -400.281670 where: bonds (distance) C4'-P energy: -72.749 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -87.333 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -137.090 Dist. restrs. and SS energy: 33.147 (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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1159.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.355617 (E_RNA) where: Base-Base interactions energy: -821.540 where: short stacking energy: -339.341 Base-Backbone interact. energy: -1.099 local terms energy: -379.716970 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -99.986 Dist. restrs. and SS energy: 43.127 (S_DIST_RNA) chem. 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: -1141.218797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.218797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.414615 (E_RNA) where: Base-Base interactions energy: -802.430 where: short stacking energy: -326.892 Base-Backbone interact. energy: -1.394 local terms energy: -376.590540 where: bonds (distance) C4'-P energy: -73.145 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -80.368 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -111.879 Dist. restrs. and SS energy: 39.196 (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: 212 Temperature: 0.900000 Total energy: -1612.672691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.672691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.453478 (E_RNA) where: Base-Base interactions energy: -1143.455 where: short stacking energy: -472.622 Base-Backbone interact. energy: -0.070 local terms energy: -512.928595 where: bonds (distance) C4'-P energy: -92.249 bonds (distance) P-C4' energy: -82.773 flat angles C4'-P-C4' energy: -98.116 flat angles P-C4'-P energy: -79.669 tors. eta vs tors. theta energy: -160.121 Dist. restrs. and SS energy: 43.781 (S_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: 212 Temperature: 0.950000 Total energy: -1569.837968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.837968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.896182 (E_RNA) where: Base-Base interactions energy: -1097.410 where: short stacking energy: -458.431 Base-Backbone interact. energy: -2.050 local terms energy: -503.435876 where: bonds (distance) C4'-P energy: -94.669 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -94.153 flat angles P-C4'-P energy: -70.190 tors. eta vs tors. theta energy: -154.991 Dist. restrs. and SS energy: 33.058 (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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1505.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.067475 (E_RNA) where: Base-Base interactions energy: -1069.917 where: short stacking energy: -441.373 Base-Backbone interact. energy: -1.668 local terms energy: -472.482789 where: bonds (distance) C4'-P energy: -80.324 bonds (distance) P-C4' energy: -89.846 flat angles C4'-P-C4' energy: -88.785 flat angles P-C4'-P energy: -67.322 tors. eta vs tors. theta energy: -146.207 Dist. restrs. and SS energy: 38.206 (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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1481.028201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.028201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.977078 (E_RNA) where: Base-Base interactions energy: -1058.662 where: short stacking energy: -440.111 Base-Backbone interact. energy: -0.904 local terms energy: -462.410904 where: bonds (distance) C4'-P energy: -81.558 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -104.612 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -138.932 Dist. restrs. and SS energy: 40.949 (S_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: -1418.805748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.805748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.951427 (E_RNA) where: Base-Base interactions energy: -1008.798 where: short stacking energy: -423.165 Base-Backbone interact. energy: -1.131 local terms energy: -443.022872 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -85.855 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -137.288 Dist. restrs. and SS energy: 34.146 (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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1381.135947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.135947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.876050 (E_RNA) where: Base-Base interactions energy: -994.644 where: short stacking energy: -391.758 Base-Backbone interact. energy: -1.757 local terms energy: -419.475275 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -68.321 flat angles C4'-P-C4' energy: -88.521 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -130.519 Dist. restrs. and SS energy: 34.740 (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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1329.843339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.843339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.525477 (E_RNA) where: Base-Base interactions energy: -927.078 where: short stacking energy: -372.577 Base-Backbone interact. energy: 1.862 local terms energy: -443.309247 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -81.471 flat angles C4'-P-C4' energy: -93.889 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -137.254 Dist. restrs. and SS energy: 38.682 (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: 212 Temperature: 1.250000 Total energy: -1264.940878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.940878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.381796 (E_RNA) where: Base-Base interactions energy: -885.863 where: short stacking energy: -377.154 Base-Backbone interact. energy: -0.571 local terms energy: -417.947313 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -82.844 flat angles P-C4'-P energy: -58.252 tors. eta vs tors. theta energy: -124.239 Dist. restrs. and SS energy: 39.441 (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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1164.771115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.771115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.683285 (E_RNA) where: Base-Base interactions energy: -834.620 where: short stacking energy: -348.448 Base-Backbone interact. energy: 3.442 local terms energy: -376.505208 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -73.059 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -106.920 Dist. restrs. and SS energy: 42.912 (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: 212 Temperature: 1.350000 Total energy: -1089.040853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.040853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.505362 (E_RNA) where: Base-Base interactions energy: -767.286 where: short stacking energy: -314.497 Base-Backbone interact. energy: -1.658 local terms energy: -365.561308 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -80.652 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -107.888 Dist. restrs. and SS energy: 45.465 (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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1618.496002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.496002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.153071 (E_RNA) where: Base-Base interactions energy: -1150.456 where: short stacking energy: -478.720 Base-Backbone interact. energy: -1.252 local terms energy: -512.444613 where: bonds (distance) C4'-P energy: -89.969 bonds (distance) P-C4' energy: -89.358 flat angles C4'-P-C4' energy: -97.565 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -161.800 Dist. restrs. and SS energy: 45.657 (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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1524.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.176321 (E_RNA) where: Base-Base interactions energy: -1096.213 where: short stacking energy: -439.872 Base-Backbone interact. energy: 0.790 local terms energy: -467.753569 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -86.058 flat angles C4'-P-C4' energy: -94.859 flat angles P-C4'-P energy: -66.070 tors. eta vs tors. theta energy: -138.400 Dist. restrs. and SS energy: 38.807 (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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1530.406562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.406562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.569881 (E_RNA) where: Base-Base interactions energy: -1093.062 where: short stacking energy: -455.820 Base-Backbone interact. energy: -3.070 local terms energy: -467.437670 where: bonds (distance) C4'-P energy: -74.829 bonds (distance) P-C4' energy: -89.917 flat angles C4'-P-C4' energy: -92.688 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -152.936 Dist. restrs. and SS energy: 33.163 (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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1459.121118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.121118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.411413 (E_RNA) where: Base-Base interactions energy: -1030.686 where: short stacking energy: -425.850 Base-Backbone interact. energy: -1.648 local terms energy: -460.077008 where: bonds (distance) C4'-P energy: -83.801 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -106.566 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -136.175 Dist. restrs. and SS energy: 33.290 (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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1413.420461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.420461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.072860 (E_RNA) where: Base-Base interactions energy: -997.183 where: short stacking energy: -418.190 Base-Backbone interact. energy: -0.503 local terms energy: -449.387183 where: bonds (distance) C4'-P energy: -79.360 bonds (distance) P-C4' energy: -86.798 flat angles C4'-P-C4' energy: -90.895 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -132.409 Dist. restrs. and SS energy: 33.652 (S_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: 213 Temperature: 1.150000 Total energy: -1417.825340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.825340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.698519 (E_RNA) where: Base-Base interactions energy: -990.090 where: short stacking energy: -406.989 Base-Backbone interact. energy: 0.473 local terms energy: -460.081253 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -104.164 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -139.487 Dist. restrs. and SS energy: 31.873 (S_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: 213 Temperature: 1.200000 Total energy: -1351.249543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.249543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.895300 (E_RNA) where: Base-Base interactions energy: -946.146 where: short stacking energy: -382.808 Base-Backbone interact. energy: 3.210 local terms energy: -445.959583 where: bonds (distance) C4'-P energy: -87.383 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -97.073 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -131.268 Dist. restrs. and SS energy: 37.646 (S_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: 213 Temperature: 1.250000 Total energy: -1284.421383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.421383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.443326 (E_RNA) where: Base-Base interactions energy: -921.198 where: short stacking energy: -392.809 Base-Backbone interact. energy: 0.210 local terms energy: -402.455425 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -88.526 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -124.221 Dist. restrs. and SS energy: 39.022 (S_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: 213 Temperature: 1.300000 Total energy: -1118.485630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.485630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.774703 (E_RNA) where: Base-Base interactions energy: -790.041 where: short stacking energy: -330.552 Base-Backbone interact. energy: 6.682 local terms energy: -369.415497 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -100.165 Dist. restrs. and SS energy: 34.289 (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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1126.872963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.872963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.398157 (E_RNA) where: Base-Base interactions energy: -809.831 where: short stacking energy: -300.599 Base-Backbone interact. energy: -1.757 local terms energy: -351.809327 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -65.445 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -43.614 tors. eta vs tors. theta energy: -99.509 Dist. restrs. and SS energy: 36.525 (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: 214 Temperature: 0.900000 Total energy: -1636.607811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.607811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.787703 (E_RNA) where: Base-Base interactions energy: -1151.322 where: short stacking energy: -483.505 Base-Backbone interact. energy: -0.758 local terms energy: -524.706865 where: bonds (distance) C4'-P energy: -92.446 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -104.208 flat angles P-C4'-P energy: -68.890 tors. eta vs tors. theta energy: -162.293 Dist. restrs. and SS energy: 40.180 (S_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: 214 Temperature: 0.950000 Total energy: -1543.570031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.570031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.077446 (E_RNA) where: Base-Base interactions energy: -1089.500 where: short stacking energy: -457.476 Base-Backbone interact. energy: -0.641 local terms energy: -496.937251 where: bonds (distance) C4'-P energy: -89.854 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -101.458 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -152.479 Dist. restrs. and SS energy: 43.507 (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: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1530.544559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.502102 (E_RNA) where: Base-Base interactions energy: -1081.635 where: short stacking energy: -454.000 Base-Backbone interact. energy: -1.278 local terms energy: -481.588698 where: bonds (distance) C4'-P energy: -87.119 bonds (distance) P-C4' energy: -83.701 flat angles C4'-P-C4' energy: -97.470 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -157.940 Dist. restrs. and SS energy: 33.958 (S_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: 214 Temperature: 1.050000 Total energy: -1494.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.562004 (E_RNA) where: Base-Base interactions energy: -1068.026 where: short stacking energy: -440.027 Base-Backbone interact. energy: -0.947 local terms energy: -462.588507 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -104.770 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -149.096 Dist. restrs. and SS energy: 37.066 (S_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: 214 Temperature: 1.100000 Total energy: -1412.616211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.616211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.716434 (E_RNA) where: Base-Base interactions energy: -994.564 where: short stacking energy: -423.997 Base-Backbone interact. energy: 0.726 local terms energy: -457.877790 where: bonds (distance) C4'-P energy: -85.036 bonds (distance) P-C4' energy: -84.423 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -63.060 tors. eta vs tors. theta energy: -135.613 Dist. restrs. and SS energy: 39.100 (S_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: 214 Temperature: 1.150000 Total energy: -1400.392111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.392111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.231681 (E_RNA) where: Base-Base interactions energy: -1002.113 where: short stacking energy: -408.695 Base-Backbone interact. energy: -1.393 local terms energy: -432.725985 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -64.500 tors. eta vs tors. theta energy: -137.713 Dist. restrs. and SS energy: 35.840 (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: 214 Temperature: 1.200000 Total energy: -1356.630247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.630247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.279777 (E_RNA) where: Base-Base interactions energy: -941.859 where: short stacking energy: -377.693 Base-Backbone interact. energy: 0.779 local terms energy: -441.199660 where: bonds (distance) C4'-P energy: -84.941 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -140.086 Dist. restrs. and SS energy: 25.650 (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: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1238.527842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.527842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.993676 (E_RNA) where: Base-Base interactions energy: -873.498 where: short stacking energy: -351.103 Base-Backbone interact. energy: 1.889 local terms energy: -401.384510 where: bonds (distance) C4'-P energy: -69.558 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: 34.466 (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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1160.135084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.135084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.714608 (E_RNA) where: Base-Base interactions energy: -806.149 where: short stacking energy: -329.204 Base-Backbone interact. energy: -1.923 local terms energy: -400.642596 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -106.101 Dist. restrs. and SS energy: 48.580 (S_DIST_RNA) chem. 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: -1113.942260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.942260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.707411 (E_RNA) where: Base-Base interactions energy: -806.801 where: short stacking energy: -313.585 Base-Backbone interact. energy: 0.039 local terms energy: -348.945538 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -104.625 Dist. restrs. and SS energy: 41.765 (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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1636.510357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.510357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.601066 (E_RNA) where: Base-Base interactions energy: -1159.512 where: short stacking energy: -488.345 Base-Backbone interact. energy: 0.880 local terms energy: -521.969471 where: bonds (distance) C4'-P energy: -89.477 bonds (distance) P-C4' energy: -99.532 flat angles C4'-P-C4' energy: -102.872 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -162.458 Dist. restrs. and SS energy: 44.091 (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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1540.311193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.886708 (E_RNA) where: Base-Base interactions energy: -1082.918 where: short stacking energy: -447.915 Base-Backbone interact. energy: 0.144 local terms energy: -495.112014 where: bonds (distance) C4'-P energy: -96.128 bonds (distance) P-C4' energy: -87.442 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -76.544 tors. eta vs tors. theta energy: -138.498 Dist. restrs. and SS energy: 37.576 (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: 215 Temperature: 1.000000 Total energy: -1537.877120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.877120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.212463 (E_RNA) where: Base-Base interactions energy: -1089.182 where: short stacking energy: -450.548 Base-Backbone interact. energy: 0.825 local terms energy: -477.855205 where: bonds (distance) C4'-P energy: -89.136 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -68.932 tors. eta vs tors. theta energy: -151.753 Dist. restrs. and SS energy: 28.335 (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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1496.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.951720 (E_RNA) where: Base-Base interactions energy: -1056.281 where: short stacking energy: -436.273 Base-Backbone interact. energy: -1.072 local terms energy: -473.599115 where: bonds (distance) C4'-P energy: -78.802 bonds (distance) P-C4' energy: -79.512 flat angles C4'-P-C4' energy: -103.137 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -149.389 Dist. restrs. and SS energy: 34.931 (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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1396.395795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.588767 (E_RNA) where: Base-Base interactions energy: -983.277 where: short stacking energy: -420.907 Base-Backbone interact. energy: -0.273 local terms energy: -447.038888 where: bonds (distance) C4'-P energy: -83.927 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -92.705 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -135.246 Dist. restrs. and SS energy: 34.193 (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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1388.546395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.546395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.607779 (E_RNA) where: Base-Base interactions energy: -969.936 where: short stacking energy: -382.069 Base-Backbone interact. energy: 1.869 local terms energy: -449.540450 where: bonds (distance) C4'-P energy: -77.019 bonds (distance) P-C4' energy: -82.029 flat angles C4'-P-C4' energy: -92.047 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -140.521 Dist. restrs. and SS energy: 29.061 (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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1384.530869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.530869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.712655 (E_RNA) where: Base-Base interactions energy: -982.520 where: short stacking energy: -421.547 Base-Backbone interact. energy: -0.156 local terms energy: -437.036535 where: bonds (distance) C4'-P energy: -69.992 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -95.457 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -152.287 Dist. restrs. and SS energy: 35.182 (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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1276.136791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.136791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.519588 (E_RNA) where: Base-Base interactions energy: -914.020 where: short stacking energy: -386.710 Base-Backbone interact. energy: -0.454 local terms energy: -404.045833 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -94.363 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -130.678 Dist. restrs. and SS energy: 42.383 (S_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: 215 Temperature: 1.300000 Total energy: -1163.712257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.712257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.877687 (E_RNA) where: Base-Base interactions energy: -826.725 where: short stacking energy: -340.412 Base-Backbone interact. energy: 0.846 local terms energy: -373.997952 where: bonds (distance) C4'-P energy: -69.725 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -107.566 Dist. restrs. and SS energy: 36.165 (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: 215 Temperature: 1.350000 Total energy: -1097.361557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.361557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.146750 (E_RNA) where: Base-Base interactions energy: -788.216 where: short stacking energy: -305.409 Base-Backbone interact. energy: -0.483 local terms energy: -351.447158 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -71.462 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -99.721 Dist. restrs. and SS energy: 42.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1636.184399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.184399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.482135 (E_RNA) where: Base-Base interactions energy: -1142.268 where: short stacking energy: -484.454 Base-Backbone interact. energy: -1.081 local terms energy: -532.133120 where: bonds (distance) C4'-P energy: -93.869 bonds (distance) P-C4' energy: -90.110 flat angles C4'-P-C4' energy: -110.020 flat angles P-C4'-P energy: -80.278 tors. eta vs tors. theta energy: -157.855 Dist. restrs. and SS energy: 39.298 (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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1561.779118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.779118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.040722 (E_RNA) where: Base-Base interactions energy: -1098.450 where: short stacking energy: -459.508 Base-Backbone interact. energy: 0.849 local terms energy: -493.439421 where: bonds (distance) C4'-P energy: -78.486 bonds (distance) P-C4' energy: -96.424 flat angles C4'-P-C4' energy: -100.976 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -149.392 Dist. restrs. and SS energy: 29.262 (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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1520.026113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.026113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.473490 (E_RNA) where: Base-Base interactions energy: -1069.740 where: short stacking energy: -457.566 Base-Backbone interact. energy: -1.497 local terms energy: -487.235516 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -90.264 flat angles C4'-P-C4' energy: -104.611 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -145.677 Dist. restrs. and SS energy: 38.447 (S_DIST_RNA) chem. 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: -1499.531878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.632272 (E_RNA) where: Base-Base interactions energy: -1050.944 where: short stacking energy: -434.839 Base-Backbone interact. energy: -1.074 local terms energy: -472.614845 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -82.484 flat angles C4'-P-C4' energy: -98.167 flat angles P-C4'-P energy: -68.577 tors. eta vs tors. theta energy: -149.677 Dist. restrs. and SS energy: 25.100 (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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1436.663534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.663534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.496995 (E_RNA) where: Base-Base interactions energy: -1010.599 where: short stacking energy: -399.288 Base-Backbone interact. energy: -0.913 local terms energy: -461.985133 where: bonds (distance) C4'-P energy: -84.244 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -142.763 Dist. restrs. and SS energy: 36.833 (S_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: 216 Temperature: 1.150000 Total energy: -1429.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.576426 (E_RNA) where: Base-Base interactions energy: -1013.780 where: short stacking energy: -424.315 Base-Backbone interact. energy: -0.417 local terms energy: -456.379817 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -93.327 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -137.979 Dist. restrs. and SS energy: 41.083 (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: 216 Temperature: 1.200000 Total energy: -1364.239544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.982568 (E_RNA) where: Base-Base interactions energy: -973.536 where: short stacking energy: -397.381 Base-Backbone interact. energy: 0.255 local terms energy: -424.702091 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -79.669 flat angles C4'-P-C4' energy: -85.440 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -143.269 Dist. restrs. and SS energy: 33.743 (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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1283.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.726195 (E_RNA) where: Base-Base interactions energy: -942.625 where: short stacking energy: -401.031 Base-Backbone interact. energy: -0.409 local terms energy: -378.692484 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -130.869 Dist. restrs. and SS energy: 38.235 (S_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: 216 Temperature: 1.300000 Total energy: -1135.730788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.730788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.359185 (E_RNA) where: Base-Base interactions energy: -789.840 where: short stacking energy: -317.170 Base-Backbone interact. energy: -1.222 local terms energy: -371.297050 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -102.667 Dist. restrs. and SS energy: 26.628 (S_DIST_RNA) chem. 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: -1085.666358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.666358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.477465 (E_RNA) where: Base-Base interactions energy: -792.672 where: short stacking energy: -312.686 Base-Backbone interact. energy: 1.087 local terms energy: -332.892664 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -100.900 Dist. restrs. and SS energy: 38.811 (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: 217 Temperature: 0.900000 Total energy: -1637.167837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.167837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.560370 (E_RNA) where: Base-Base interactions energy: -1163.736 where: short stacking energy: -492.985 Base-Backbone interact. energy: -1.383 local terms energy: -515.441597 where: bonds (distance) C4'-P energy: -84.750 bonds (distance) P-C4' energy: -98.391 flat angles C4'-P-C4' energy: -102.100 flat angles P-C4'-P energy: -70.702 tors. eta vs tors. theta energy: -159.499 Dist. restrs. and SS energy: 43.393 (S_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: 217 Temperature: 0.950000 Total energy: -1543.678434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.678434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.755226 (E_RNA) where: Base-Base interactions energy: -1088.699 where: short stacking energy: -433.135 Base-Backbone interact. energy: 2.349 local terms energy: -487.405306 where: bonds (distance) C4'-P energy: -93.899 bonds (distance) P-C4' energy: -80.008 flat angles C4'-P-C4' energy: -97.609 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -145.785 Dist. restrs. and SS energy: 30.077 (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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1531.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.099981 (E_RNA) where: Base-Base interactions energy: -1079.501 where: short stacking energy: -466.899 Base-Backbone interact. energy: 0.087 local terms energy: -488.685858 where: bonds (distance) C4'-P energy: -93.606 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -147.100 Dist. restrs. and SS energy: 36.709 (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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1481.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.511776 (E_RNA) where: Base-Base interactions energy: -1022.575 where: short stacking energy: -441.988 Base-Backbone interact. energy: -0.394 local terms energy: -491.542580 where: bonds (distance) C4'-P energy: -91.539 bonds (distance) P-C4' energy: -83.886 flat angles C4'-P-C4' energy: -96.510 flat angles P-C4'-P energy: -72.815 tors. eta vs tors. theta energy: -146.792 Dist. restrs. and SS energy: 32.652 (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: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1422.609727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.609727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.364417 (E_RNA) where: Base-Base interactions energy: -1011.508 where: short stacking energy: -427.269 Base-Backbone interact. energy: 0.123 local terms energy: -445.979038 where: bonds (distance) C4'-P energy: -75.674 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -100.855 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -145.542 Dist. restrs. and SS energy: 34.755 (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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1424.611479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.611479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.714194 (E_RNA) where: Base-Base interactions energy: -1001.086 where: short stacking energy: -425.468 Base-Backbone interact. energy: 2.244 local terms energy: -457.872671 where: bonds (distance) C4'-P energy: -76.774 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -92.482 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: -142.264 Dist. restrs. and SS energy: 32.103 (S_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: 217 Temperature: 1.200000 Total energy: -1352.572782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.572782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.932234 (E_RNA) where: Base-Base interactions energy: -973.663 where: short stacking energy: -383.990 Base-Backbone interact. energy: -1.775 local terms energy: -413.494148 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -74.058 flat angles C4'-P-C4' energy: -86.543 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -131.399 Dist. restrs. and SS energy: 36.359 (S_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: 217 Temperature: 1.250000 Total energy: -1254.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.785406 (E_RNA) where: Base-Base interactions energy: -882.928 where: short stacking energy: -369.577 Base-Backbone interact. energy: -0.514 local terms energy: -412.343955 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -89.064 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -129.389 Dist. restrs. and SS energy: 41.027 (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: 217 Temperature: 1.300000 Total energy: -1105.161681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.161681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.063357 (E_RNA) where: Base-Base interactions energy: -789.097 where: short stacking energy: -298.579 Base-Backbone interact. energy: -0.411 local terms energy: -358.554871 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -73.808 flat angles C4'-P-C4' energy: -70.839 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -102.231 Dist. restrs. and SS energy: 42.902 (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: 217 Temperature: 1.350000 Total energy: -1097.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.475697 (E_RNA) where: Base-Base interactions energy: -767.177 where: short stacking energy: -285.038 Base-Backbone interact. energy: -0.840 local terms energy: -364.458574 where: bonds (distance) C4'-P energy: -67.279 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -104.508 Dist. restrs. and SS energy: 34.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1632.613246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.613246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.446733 (E_RNA) where: Base-Base interactions energy: -1150.294 where: short stacking energy: -473.676 Base-Backbone interact. energy: -1.545 local terms energy: -521.607289 where: bonds (distance) C4'-P energy: -82.552 bonds (distance) P-C4' energy: -88.926 flat angles C4'-P-C4' energy: -104.973 flat angles P-C4'-P energy: -81.016 tors. eta vs tors. theta energy: -164.141 Dist. restrs. and SS energy: 40.833 (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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1564.840985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.840985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.819549 (E_RNA) where: Base-Base interactions energy: -1114.191 where: short stacking energy: -458.504 Base-Backbone interact. energy: 0.198 local terms energy: -479.826526 where: bonds (distance) C4'-P energy: -91.277 bonds (distance) P-C4' energy: -81.056 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -146.419 Dist. restrs. and SS energy: 28.979 (S_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: 218 Temperature: 1.000000 Total energy: -1546.826160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.826160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.647963 (E_RNA) where: Base-Base interactions energy: -1115.144 where: short stacking energy: -461.488 Base-Backbone interact. energy: -2.914 local terms energy: -464.589941 where: bonds (distance) C4'-P energy: -88.036 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -98.442 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -147.866 Dist. restrs. and SS energy: 35.822 (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: 218 Temperature: 1.050000 Total energy: -1521.426243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.426243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.292574 (E_RNA) where: Base-Base interactions energy: -1068.066 where: short stacking energy: -432.260 Base-Backbone interact. energy: 1.357 local terms energy: -485.583126 where: bonds (distance) C4'-P energy: -80.099 bonds (distance) P-C4' energy: -86.028 flat angles C4'-P-C4' energy: -99.275 flat angles P-C4'-P energy: -68.889 tors. eta vs tors. theta energy: -151.292 Dist. restrs. and SS energy: 30.866 (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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1428.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.936564 (E_RNA) where: Base-Base interactions energy: -999.186 where: short stacking energy: -411.770 Base-Backbone interact. energy: 2.251 local terms energy: -467.001388 where: bonds (distance) C4'-P energy: -80.570 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -69.416 tors. eta vs tors. theta energy: -140.788 Dist. restrs. and SS energy: 35.762 (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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1398.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.872236 (E_RNA) where: Base-Base interactions energy: -1004.189 where: short stacking energy: -400.703 Base-Backbone interact. energy: 3.013 local terms energy: -428.696747 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -86.656 flat angles C4'-P-C4' energy: -80.505 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -134.619 Dist. restrs. and SS energy: 31.114 (S_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: 218 Temperature: 1.200000 Total energy: -1343.879258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.879258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.679671 (E_RNA) where: Base-Base interactions energy: -933.213 where: short stacking energy: -409.141 Base-Backbone interact. energy: 0.232 local terms energy: -446.699638 where: bonds (distance) C4'-P energy: -72.140 bonds (distance) P-C4' energy: -82.424 flat angles C4'-P-C4' energy: -95.895 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -141.081 Dist. restrs. and SS energy: 35.800 (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: 218 Temperature: 1.250000 Total energy: -1255.515293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.515293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.884476 (E_RNA) where: Base-Base interactions energy: -905.385 where: short stacking energy: -366.459 Base-Backbone interact. energy: 0.180 local terms energy: -391.678948 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -128.730 Dist. restrs. and SS energy: 41.369 (S_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: -1115.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.625576 (E_RNA) where: Base-Base interactions energy: -812.366 where: short stacking energy: -333.234 Base-Backbone interact. energy: -0.510 local terms energy: -340.749168 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -95.324 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: 38.064 (S_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: 218 Temperature: 1.350000 Total energy: -1075.703396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.703396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.680973 (E_RNA) where: Base-Base interactions energy: -771.113 where: short stacking energy: -333.197 Base-Backbone interact. energy: -0.525 local terms energy: -346.043410 where: bonds (distance) C4'-P energy: -70.907 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -101.560 Dist. restrs. and SS energy: 41.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1645.129046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.129046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.230863 (E_RNA) where: Base-Base interactions energy: -1174.954 where: short stacking energy: -508.038 Base-Backbone interact. energy: -0.361 local terms energy: -508.916049 where: bonds (distance) C4'-P energy: -90.187 bonds (distance) P-C4' energy: -89.082 flat angles C4'-P-C4' energy: -102.844 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -155.766 Dist. restrs. and SS energy: 39.102 (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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1558.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.262344 (E_RNA) where: Base-Base interactions energy: -1107.022 where: short stacking energy: -459.293 Base-Backbone interact. energy: 2.327 local terms energy: -488.568131 where: bonds (distance) C4'-P energy: -82.393 bonds (distance) P-C4' energy: -89.543 flat angles C4'-P-C4' energy: -98.349 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -150.499 Dist. restrs. and SS energy: 34.783 (S_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: 219 Temperature: 1.000000 Total energy: -1533.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.706489 (E_RNA) where: Base-Base interactions energy: -1081.732 where: short stacking energy: -435.429 Base-Backbone interact. energy: -2.700 local terms energy: -482.274775 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -84.129 flat angles C4'-P-C4' energy: -93.367 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -146.078 Dist. restrs. and SS energy: 32.731 (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: 219 Temperature: 1.050000 Total energy: -1528.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.205395 (E_RNA) where: Base-Base interactions energy: -1065.462 where: short stacking energy: -459.213 Base-Backbone interact. energy: -0.233 local terms energy: -493.510520 where: bonds (distance) C4'-P energy: -86.986 bonds (distance) P-C4' energy: -91.981 flat angles C4'-P-C4' energy: -97.095 flat angles P-C4'-P energy: -67.966 tors. eta vs tors. theta energy: -149.482 Dist. restrs. and SS energy: 30.466 (S_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: 219 Temperature: 1.100000 Total energy: -1466.095260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.095260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.162971 (E_RNA) where: Base-Base interactions energy: -1033.487 where: short stacking energy: -434.890 Base-Backbone interact. energy: 0.261 local terms energy: -466.936680 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -83.663 flat angles C4'-P-C4' energy: -94.493 flat angles P-C4'-P energy: -57.618 tors. eta vs tors. theta energy: -150.729 Dist. restrs. and SS energy: 34.068 (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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1362.014655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.014655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.024092 (E_RNA) where: Base-Base interactions energy: -960.645 where: short stacking energy: -407.282 Base-Backbone interact. energy: 0.117 local terms energy: -435.495855 where: bonds (distance) C4'-P energy: -73.900 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -101.999 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -136.309 Dist. restrs. and SS energy: 34.009 (S_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: 219 Temperature: 1.200000 Total energy: -1353.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.514759 (E_RNA) where: Base-Base interactions energy: -968.635 where: short stacking energy: -389.201 Base-Backbone interact. energy: 3.632 local terms energy: -421.512009 where: bonds (distance) C4'-P energy: -73.050 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -90.571 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -128.299 Dist. restrs. and SS energy: 33.473 (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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1254.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.296473 (E_RNA) where: Base-Base interactions energy: -876.624 where: short stacking energy: -373.736 Base-Backbone interact. energy: -0.724 local terms energy: -411.949406 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -129.358 Dist. restrs. and SS energy: 35.266 (S_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: -1128.358202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.266111 (E_RNA) where: Base-Base interactions energy: -792.424 where: short stacking energy: -321.404 Base-Backbone interact. energy: 0.063 local terms energy: -370.905237 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -77.281 flat angles C4'-P-C4' energy: -75.350 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -103.101 Dist. restrs. and SS energy: 34.908 (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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1069.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.537550 (E_RNA) where: Base-Base interactions energy: -760.619 where: short stacking energy: -312.214 Base-Backbone interact. energy: -0.453 local terms energy: -346.465511 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -95.912 Dist. restrs. and SS energy: 37.943 (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: 220 Temperature: 0.900000 Total energy: -1614.915415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.915415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.943915 (E_RNA) where: Base-Base interactions energy: -1138.295 where: short stacking energy: -487.867 Base-Backbone interact. energy: 1.031 local terms energy: -519.680272 where: bonds (distance) C4'-P energy: -96.336 bonds (distance) P-C4' energy: -87.611 flat angles C4'-P-C4' energy: -109.850 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -158.373 Dist. restrs. and SS energy: 42.029 (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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1569.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.705984 (E_RNA) where: Base-Base interactions energy: -1101.174 where: short stacking energy: -467.228 Base-Backbone interact. energy: -1.314 local terms energy: -501.217970 where: bonds (distance) C4'-P energy: -94.119 bonds (distance) P-C4' energy: -85.409 flat angles C4'-P-C4' energy: -106.441 flat angles P-C4'-P energy: -71.123 tors. eta vs tors. theta energy: -144.125 Dist. restrs. and SS energy: 34.028 (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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1541.261125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.261125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.536084 (E_RNA) where: Base-Base interactions energy: -1090.683 where: short stacking energy: -438.012 Base-Backbone interact. energy: -1.271 local terms energy: -479.582058 where: bonds (distance) C4'-P energy: -92.321 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -91.139 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -151.823 Dist. restrs. and SS energy: 30.275 (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: 220 Temperature: 1.050000 Total energy: -1509.572593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.572593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.728373 (E_RNA) where: Base-Base interactions energy: -1060.926 where: short stacking energy: -442.058 Base-Backbone interact. energy: -1.994 local terms energy: -474.808921 where: bonds (distance) C4'-P energy: -73.235 bonds (distance) P-C4' energy: -81.244 flat angles C4'-P-C4' energy: -94.280 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -153.289 Dist. restrs. and SS energy: 28.156 (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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1463.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.901682 (E_RNA) where: Base-Base interactions energy: -999.216 where: short stacking energy: -438.944 Base-Backbone interact. energy: -1.198 local terms energy: -491.487705 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -80.169 flat angles C4'-P-C4' energy: -96.723 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -154.684 Dist. restrs. and SS energy: 28.070 (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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1387.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.179753 (E_RNA) where: Base-Base interactions energy: -989.014 where: short stacking energy: -406.462 Base-Backbone interact. energy: -1.827 local terms energy: -436.338359 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -92.023 flat angles P-C4'-P energy: -72.437 tors. eta vs tors. theta energy: -129.388 Dist. restrs. and SS energy: 39.206 (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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1345.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.591510 (E_RNA) where: Base-Base interactions energy: -944.617 where: short stacking energy: -392.545 Base-Backbone interact. energy: 2.868 local terms energy: -435.842057 where: bonds (distance) C4'-P energy: -79.452 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -72.178 tors. eta vs tors. theta energy: -130.910 Dist. restrs. and SS energy: 32.082 (S_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: 220 Temperature: 1.250000 Total energy: -1291.773153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.773153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.811511 (E_RNA) where: Base-Base interactions energy: -907.060 where: short stacking energy: -370.394 Base-Backbone interact. energy: 0.423 local terms energy: -423.174791 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -86.583 flat angles C4'-P-C4' energy: -87.839 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -121.935 Dist. restrs. and SS energy: 38.038 (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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1176.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.773736 (E_RNA) where: Base-Base interactions energy: -821.365 where: short stacking energy: -329.186 Base-Backbone interact. energy: 0.073 local terms energy: -391.481786 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -117.154 Dist. restrs. and SS energy: 36.096 (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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1101.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.903342 (E_RNA) where: Base-Base interactions energy: -749.947 where: short stacking energy: -309.847 Base-Backbone interact. energy: -1.472 local terms energy: -380.484969 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -52.272 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: 30.829 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1619.667674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.667674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.104606 (E_RNA) where: Base-Base interactions energy: -1142.708 where: short stacking energy: -500.262 Base-Backbone interact. energy: -1.197 local terms energy: -519.199702 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -82.522 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -75.999 tors. eta vs tors. theta energy: -165.946 Dist. restrs. and SS energy: 43.437 (S_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: 221 Temperature: 0.950000 Total energy: -1555.624033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.624033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.959098 (E_RNA) where: Base-Base interactions energy: -1081.236 where: short stacking energy: -450.094 Base-Backbone interact. energy: -1.023 local terms energy: -512.699995 where: bonds (distance) C4'-P energy: -87.696 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -98.274 flat angles P-C4'-P energy: -73.217 tors. eta vs tors. theta energy: -151.617 Dist. restrs. and SS energy: 39.335 (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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1513.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.518012 (E_RNA) where: Base-Base interactions energy: -1058.777 where: short stacking energy: -434.664 Base-Backbone interact. energy: 0.315 local terms energy: -485.056273 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -93.179 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -62.727 tors. eta vs tors. theta energy: -146.615 Dist. restrs. and SS energy: 29.789 (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: 221 Temperature: 1.050000 Total energy: -1507.561661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.561661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.384573 (E_RNA) where: Base-Base interactions energy: -1069.724 where: short stacking energy: -445.582 Base-Backbone interact. energy: 0.533 local terms energy: -471.193815 where: bonds (distance) C4'-P energy: -89.176 bonds (distance) P-C4' energy: -81.793 flat angles C4'-P-C4' energy: -89.883 flat angles P-C4'-P energy: -62.050 tors. eta vs tors. theta energy: -148.292 Dist. restrs. and SS energy: 32.823 (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: 221 Temperature: 1.100000 Total energy: -1411.217145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.217145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.953085 (E_RNA) where: Base-Base interactions energy: -980.937 where: short stacking energy: -419.582 Base-Backbone interact. energy: -0.936 local terms energy: -461.079988 where: bonds (distance) C4'-P energy: -85.441 bonds (distance) P-C4' energy: -80.042 flat angles C4'-P-C4' energy: -97.636 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 31.736 (S_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: 221 Temperature: 1.150000 Total energy: -1369.722105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.722105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.370069 (E_RNA) where: Base-Base interactions energy: -953.354 where: short stacking energy: -414.686 Base-Backbone interact. energy: 0.250 local terms energy: -448.265839 where: bonds (distance) C4'-P energy: -81.158 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -136.497 Dist. restrs. and SS energy: 31.648 (S_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: 221 Temperature: 1.200000 Total energy: -1354.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.295671 (E_RNA) where: Base-Base interactions energy: -949.387 where: short stacking energy: -380.064 Base-Backbone interact. energy: -0.169 local terms energy: -441.739812 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -95.783 flat angles P-C4'-P energy: -52.412 tors. eta vs tors. theta energy: -138.948 Dist. restrs. and SS energy: 36.708 (S_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: 221 Temperature: 1.250000 Total energy: -1265.035181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.035181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.070510 (E_RNA) where: Base-Base interactions energy: -890.394 where: short stacking energy: -377.886 Base-Backbone interact. energy: -0.757 local terms energy: -413.919153 where: bonds (distance) C4'-P energy: -74.403 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -86.058 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -126.003 Dist. restrs. and SS energy: 40.035 (S_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: 221 Temperature: 1.300000 Total energy: -1167.125969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.125969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.194619 (E_RNA) where: Base-Base interactions energy: -821.206 where: short stacking energy: -328.407 Base-Backbone interact. energy: 0.037 local terms energy: -389.025927 where: bonds (distance) C4'-P energy: -83.583 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -102.571 Dist. restrs. and SS energy: 43.069 (S_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: 221 Temperature: 1.350000 Total energy: -1158.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.328370 (E_RNA) where: Base-Base interactions energy: -849.855 where: short stacking energy: -339.539 Base-Backbone interact. energy: -0.579 local terms energy: -355.893992 where: bonds (distance) C4'-P energy: -74.077 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -109.147 Dist. restrs. and SS energy: 47.777 (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: 222 Temperature: 0.900000 Total energy: -1622.394437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.394437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.603711 (E_RNA) where: Base-Base interactions energy: -1145.993 where: short stacking energy: -509.091 Base-Backbone interact. energy: -2.013 local terms energy: -514.597237 where: bonds (distance) C4'-P energy: -86.167 bonds (distance) P-C4' energy: -88.591 flat angles C4'-P-C4' energy: -106.322 flat angles P-C4'-P energy: -71.661 tors. eta vs tors. theta energy: -161.857 Dist. restrs. and SS energy: 40.209 (S_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: 222 Temperature: 0.950000 Total energy: -1544.706393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.706393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.233042 (E_RNA) where: Base-Base interactions energy: -1095.066 where: short stacking energy: -459.934 Base-Backbone interact. energy: -2.391 local terms energy: -485.776283 where: bonds (distance) C4'-P energy: -69.882 bonds (distance) P-C4' energy: -87.983 flat angles C4'-P-C4' energy: -100.102 flat angles P-C4'-P energy: -79.787 tors. eta vs tors. theta energy: -148.023 Dist. restrs. and SS energy: 38.527 (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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1506.065174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.065174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.414841 (E_RNA) where: Base-Base interactions energy: -1054.204 where: short stacking energy: -434.076 Base-Backbone interact. energy: -0.792 local terms energy: -483.419032 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -87.080 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -70.364 tors. eta vs tors. theta energy: -143.637 Dist. restrs. and SS energy: 32.350 (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: 222 Temperature: 1.050000 Total energy: -1511.213314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.213314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.502856 (E_RNA) where: Base-Base interactions energy: -1070.126 where: short stacking energy: -443.301 Base-Backbone interact. energy: -0.505 local terms energy: -475.871798 where: bonds (distance) C4'-P energy: -79.857 bonds (distance) P-C4' energy: -92.440 flat angles C4'-P-C4' energy: -98.116 flat angles P-C4'-P energy: -56.664 tors. eta vs tors. theta energy: -148.795 Dist. restrs. and SS energy: 35.290 (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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1413.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.090314 (E_RNA) where: Base-Base interactions energy: -993.977 where: short stacking energy: -424.870 Base-Backbone interact. energy: 4.105 local terms energy: -456.218375 where: bonds (distance) C4'-P energy: -63.529 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -101.376 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -138.714 Dist. restrs. and SS energy: 32.866 (S_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: 222 Temperature: 1.150000 Total energy: -1383.514425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.514425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.196263 (E_RNA) where: Base-Base interactions energy: -995.642 where: short stacking energy: -424.090 Base-Backbone interact. energy: 3.009 local terms energy: -422.563464 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -80.891 flat angles C4'-P-C4' energy: -85.022 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -134.616 Dist. restrs. and SS energy: 31.682 (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: 222 Temperature: 1.200000 Total energy: -1306.300154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.300154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.394126 (E_RNA) where: Base-Base interactions energy: -940.034 where: short stacking energy: -388.325 Base-Backbone interact. energy: -0.667 local terms energy: -404.692710 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -79.559 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -52.210 tors. eta vs tors. theta energy: -125.552 Dist. restrs. and SS energy: 39.094 (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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1346.694909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.694909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.798847 (E_RNA) where: Base-Base interactions energy: -965.195 where: short stacking energy: -395.014 Base-Backbone interact. energy: -0.358 local terms energy: -417.245271 where: bonds (distance) C4'-P energy: -70.830 bonds (distance) P-C4' energy: -72.101 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -132.045 Dist. restrs. and SS energy: 36.104 (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: 222 Temperature: 1.300000 Total energy: -1176.689200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.689200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.950826 (E_RNA) where: Base-Base interactions energy: -828.312 where: short stacking energy: -343.514 Base-Backbone interact. energy: -1.511 local terms energy: -392.128320 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -69.954 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -106.881 Dist. restrs. and SS energy: 45.262 (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: 222 Temperature: 1.350000 Total energy: -1093.990872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.990872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.659275 (E_RNA) where: Base-Base interactions energy: -790.102 where: short stacking energy: -312.101 Base-Backbone interact. energy: 5.814 local terms energy: -364.371398 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -99.829 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -104.535 Dist. restrs. and SS energy: 54.668 (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: 223 Temperature: 0.900000 Total energy: -1615.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.433242 (E_RNA) where: Base-Base interactions energy: -1145.936 where: short stacking energy: -477.726 Base-Backbone interact. energy: -1.299 local terms energy: -512.198317 where: bonds (distance) C4'-P energy: -93.637 bonds (distance) P-C4' energy: -75.655 flat angles C4'-P-C4' energy: -109.960 flat angles P-C4'-P energy: -69.984 tors. eta vs tors. theta energy: -162.962 Dist. restrs. and SS energy: 43.489 (S_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: 223 Temperature: 0.950000 Total energy: -1581.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.928393 (E_RNA) where: Base-Base interactions energy: -1121.208 where: short stacking energy: -462.142 Base-Backbone interact. energy: -0.791 local terms energy: -500.929235 where: bonds (distance) C4'-P energy: -82.047 bonds (distance) P-C4' energy: -87.205 flat angles C4'-P-C4' energy: -109.837 flat angles P-C4'-P energy: -72.146 tors. eta vs tors. theta energy: -149.695 Dist. restrs. and SS energy: 41.873 (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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1530.409593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.409593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.719549 (E_RNA) where: Base-Base interactions energy: -1072.280 where: short stacking energy: -455.020 Base-Backbone interact. energy: -0.088 local terms energy: -494.351059 where: bonds (distance) C4'-P energy: -93.951 bonds (distance) P-C4' energy: -87.932 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -147.515 Dist. restrs. and SS energy: 36.310 (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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1500.395550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.395550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.870371 (E_RNA) where: Base-Base interactions energy: -1066.604 where: short stacking energy: -445.352 Base-Backbone interact. energy: -0.725 local terms energy: -460.541200 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -76.061 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -148.613 Dist. restrs. and SS energy: 27.475 (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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1435.960278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.960278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.193630 (E_RNA) where: Base-Base interactions energy: -995.959 where: short stacking energy: -434.648 Base-Backbone interact. energy: -0.164 local terms energy: -471.070317 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -84.650 flat angles C4'-P-C4' energy: -103.644 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -145.561 Dist. restrs. and SS energy: 31.233 (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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1382.486363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.486363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.952131 (E_RNA) where: Base-Base interactions energy: -970.346 where: short stacking energy: -403.066 Base-Backbone interact. energy: -3.420 local terms energy: -448.186446 where: bonds (distance) C4'-P energy: -81.572 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -96.423 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -142.278 Dist. restrs. and SS energy: 39.466 (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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1324.970255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.970255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.844480 (E_RNA) where: Base-Base interactions energy: -935.341 where: short stacking energy: -382.124 Base-Backbone interact. energy: -1.667 local terms energy: -428.836609 where: bonds (distance) C4'-P energy: -84.897 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -130.518 Dist. restrs. and SS energy: 40.874 (S_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: 223 Temperature: 1.250000 Total energy: -1306.488521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.488521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.195378 (E_RNA) where: Base-Base interactions energy: -941.980 where: short stacking energy: -396.845 Base-Backbone interact. energy: 1.765 local terms energy: -399.979725 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -58.452 tors. eta vs tors. theta energy: -133.862 Dist. restrs. and SS energy: 33.707 (S_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: 223 Temperature: 1.300000 Total energy: -1206.465463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.465463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.169995 (E_RNA) where: Base-Base interactions energy: -874.163 where: short stacking energy: -348.121 Base-Backbone interact. energy: -0.199 local terms energy: -364.808068 where: bonds (distance) C4'-P energy: -79.040 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -113.510 Dist. restrs. and SS energy: 32.705 (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: 223 Temperature: 1.350000 Total energy: -1048.248391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.248391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.990730 (E_RNA) where: Base-Base interactions energy: -752.790 where: short stacking energy: -292.507 Base-Backbone interact. energy: 0.237 local terms energy: -345.436853 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -62.023 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 49.742 (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: 224 Temperature: 0.900000 Total energy: -1611.663661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.663661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.722262 (E_RNA) where: Base-Base interactions energy: -1134.464 where: short stacking energy: -481.748 Base-Backbone interact. energy: -0.259 local terms energy: -516.999555 where: bonds (distance) C4'-P energy: -81.828 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -106.776 flat angles P-C4'-P energy: -75.110 tors. eta vs tors. theta energy: -163.952 Dist. restrs. and SS energy: 40.059 (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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1553.783070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.783070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.646412 (E_RNA) where: Base-Base interactions energy: -1100.616 where: short stacking energy: -452.591 Base-Backbone interact. energy: -0.191 local terms energy: -489.839847 where: bonds (distance) C4'-P energy: -90.645 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -147.970 Dist. restrs. and SS energy: 36.863 (S_DIST_RNA) chem. 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: -1548.657713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.657713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.137263 (E_RNA) where: Base-Base interactions energy: -1091.769 where: short stacking energy: -450.047 Base-Backbone interact. energy: -0.473 local terms energy: -487.895274 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -89.022 flat angles C4'-P-C4' energy: -99.187 flat angles P-C4'-P energy: -65.676 tors. eta vs tors. theta energy: -150.858 Dist. restrs. and SS energy: 31.480 (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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1513.100107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.100107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.495639 (E_RNA) where: Base-Base interactions energy: -1073.315 where: short stacking energy: -445.088 Base-Backbone interact. energy: 0.408 local terms energy: -471.588108 where: bonds (distance) C4'-P energy: -79.774 bonds (distance) P-C4' energy: -82.550 flat angles C4'-P-C4' energy: -103.805 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -149.142 Dist. restrs. and SS energy: 31.396 (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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1450.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.092177 (E_RNA) where: Base-Base interactions energy: -1009.105 where: short stacking energy: -416.335 Base-Backbone interact. energy: -0.714 local terms energy: -473.272973 where: bonds (distance) C4'-P energy: -81.221 bonds (distance) P-C4' energy: -75.846 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -145.313 Dist. restrs. and SS energy: 32.125 (S_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: 224 Temperature: 1.150000 Total energy: -1359.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.662368 (E_RNA) where: Base-Base interactions energy: -953.901 where: short stacking energy: -394.466 Base-Backbone interact. energy: -1.631 local terms energy: -440.130279 where: bonds (distance) C4'-P energy: -84.381 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -91.970 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -133.392 Dist. restrs. and SS energy: 35.830 (S_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: -1317.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.891629 (E_RNA) where: Base-Base interactions energy: -929.291 where: short stacking energy: -397.553 Base-Backbone interact. energy: -0.962 local terms energy: -431.638750 where: bonds (distance) C4'-P energy: -78.228 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -87.100 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -130.111 Dist. restrs. and SS energy: 44.228 (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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1286.298656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.298656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.171262 (E_RNA) where: Base-Base interactions energy: -907.709 where: short stacking energy: -392.453 Base-Backbone interact. energy: -2.075 local terms energy: -412.387310 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -95.372 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -127.040 Dist. restrs. and SS energy: 35.873 (S_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: 224 Temperature: 1.300000 Total energy: -1163.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.230339 (E_RNA) where: Base-Base interactions energy: -825.459 where: short stacking energy: -334.814 Base-Backbone interact. energy: 0.997 local terms energy: -384.768056 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -75.558 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -114.114 Dist. restrs. and SS energy: 45.927 (S_DIST_RNA) chem. 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: -1085.018801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.018801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.333230 (E_RNA) where: Base-Base interactions energy: -772.356 where: short stacking energy: -304.529 Base-Backbone interact. energy: 1.394 local terms energy: -359.370836 where: bonds (distance) C4'-P energy: -72.248 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: 45.314 (S_DIST_RNA) chem. 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: -1626.379100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.379100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.207457 (E_RNA) where: Base-Base interactions energy: -1170.991 where: short stacking energy: -482.170 Base-Backbone interact. energy: -0.922 local terms energy: -495.294292 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -88.389 flat angles C4'-P-C4' energy: -100.980 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -159.005 Dist. restrs. and SS energy: 40.828 (S_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: 225 Temperature: 0.950000 Total energy: -1569.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.578270 (E_RNA) where: Base-Base interactions energy: -1098.096 where: short stacking energy: -458.745 Base-Backbone interact. energy: -3.249 local terms energy: -507.232827 where: bonds (distance) C4'-P energy: -91.999 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -104.732 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -153.763 Dist. restrs. and SS energy: 39.295 (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: 225 Temperature: 1.000000 Total energy: -1536.811356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.811356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.192998 (E_RNA) where: Base-Base interactions energy: -1082.545 where: short stacking energy: -461.373 Base-Backbone interact. energy: 1.652 local terms energy: -487.300675 where: bonds (distance) C4'-P energy: -75.168 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -97.088 flat angles P-C4'-P energy: -74.382 tors. eta vs tors. theta energy: -156.682 Dist. restrs. and SS energy: 31.382 (S_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: -1517.908084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.908084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.487775 (E_RNA) where: Base-Base interactions energy: -1074.893 where: short stacking energy: -444.517 Base-Backbone interact. energy: -0.738 local terms energy: -469.856637 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -94.523 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -155.535 Dist. restrs. and SS energy: 27.580 (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: 225 Temperature: 1.100000 Total energy: -1459.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.638258 (E_RNA) where: Base-Base interactions energy: -1043.794 where: short stacking energy: -415.584 Base-Backbone interact. energy: 0.797 local terms energy: -450.641771 where: bonds (distance) C4'-P energy: -87.247 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -57.504 tors. eta vs tors. theta energy: -142.952 Dist. restrs. and SS energy: 34.023 (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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1373.464679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.464679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.570472 (E_RNA) where: Base-Base interactions energy: -984.457 where: short stacking energy: -402.810 Base-Backbone interact. energy: 0.682 local terms energy: -424.795110 where: bonds (distance) C4'-P energy: -82.360 bonds (distance) P-C4' energy: -80.413 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -58.553 tors. eta vs tors. theta energy: -124.512 Dist. restrs. and SS energy: 35.106 (S_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: -1311.695131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.695131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.649084 (E_RNA) where: Base-Base interactions energy: -918.833 where: short stacking energy: -393.619 Base-Backbone interact. energy: -1.742 local terms energy: -439.073842 where: bonds (distance) C4'-P energy: -76.146 bonds (distance) P-C4' energy: -91.101 flat angles C4'-P-C4' energy: -85.402 flat angles P-C4'-P energy: -49.455 tors. eta vs tors. theta energy: -136.970 Dist. restrs. and SS energy: 47.954 (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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1370.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.701363 (E_RNA) where: Base-Base interactions energy: -988.984 where: short stacking energy: -418.753 Base-Backbone interact. energy: 1.874 local terms energy: -416.591239 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -77.056 flat angles C4'-P-C4' energy: -90.073 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -138.163 Dist. restrs. and SS energy: 33.514 (S_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: 225 Temperature: 1.300000 Total energy: -1182.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.107916 (E_RNA) where: Base-Base interactions energy: -859.970 where: short stacking energy: -330.920 Base-Backbone interact. energy: -1.796 local terms energy: -363.342314 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -91.996 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -108.132 Dist. restrs. and SS energy: 42.437 (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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1002.034823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.034823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.307653 (E_RNA) where: Base-Base interactions energy: -728.597 where: short stacking energy: -301.473 Base-Backbone interact. energy: 5.370 local terms energy: -334.079983 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -50.859 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: 55.273 (S_DIST_RNA) chem. 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: -1631.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.433622 (E_RNA) where: Base-Base interactions energy: -1157.791 where: short stacking energy: -492.484 Base-Backbone interact. energy: -1.112 local terms energy: -512.531017 where: bonds (distance) C4'-P energy: -87.568 bonds (distance) P-C4' energy: -94.720 flat angles C4'-P-C4' energy: -102.574 flat angles P-C4'-P energy: -66.746 tors. eta vs tors. theta energy: -160.922 Dist. restrs. and SS energy: 39.713 (S_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: 226 Temperature: 0.950000 Total energy: -1580.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.192071 (E_RNA) where: Base-Base interactions energy: -1123.950 where: short stacking energy: -457.475 Base-Backbone interact. energy: -2.700 local terms energy: -490.541782 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -82.822 flat angles C4'-P-C4' energy: -106.102 flat angles P-C4'-P energy: -68.046 tors. eta vs tors. theta energy: -152.786 Dist. restrs. and SS energy: 36.388 (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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1562.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.204520 (E_RNA) where: Base-Base interactions energy: -1116.473 where: short stacking energy: -464.469 Base-Backbone interact. energy: 4.695 local terms energy: -483.426397 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -92.027 flat angles C4'-P-C4' energy: -102.489 flat angles P-C4'-P energy: -58.058 tors. eta vs tors. theta energy: -155.663 Dist. restrs. and SS energy: 32.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1532.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.741055 (E_RNA) where: Base-Base interactions energy: -1080.041 where: short stacking energy: -466.288 Base-Backbone interact. energy: -1.041 local terms energy: -482.658984 where: bonds (distance) C4'-P energy: -82.961 bonds (distance) P-C4' energy: -89.914 flat angles C4'-P-C4' energy: -90.359 flat angles P-C4'-P energy: -71.261 tors. eta vs tors. theta energy: -148.164 Dist. restrs. and SS energy: 31.685 (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: 226 Temperature: 1.100000 Total energy: -1450.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.796007 (E_RNA) where: Base-Base interactions energy: -1032.064 where: short stacking energy: -433.346 Base-Backbone interact. energy: -0.381 local terms energy: -455.350985 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -146.229 Dist. restrs. and SS energy: 36.878 (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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1343.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.671786 (E_RNA) where: Base-Base interactions energy: -961.246 where: short stacking energy: -389.028 Base-Backbone interact. energy: -0.852 local terms energy: -421.574077 where: bonds (distance) C4'-P energy: -79.081 bonds (distance) P-C4' energy: -77.027 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -128.188 Dist. restrs. and SS energy: 39.902 (S_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: 226 Temperature: 1.200000 Total energy: -1389.481509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.481509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.955139 (E_RNA) where: Base-Base interactions energy: -984.572 where: short stacking energy: -397.032 Base-Backbone interact. energy: -1.965 local terms energy: -436.418358 where: bonds (distance) C4'-P energy: -79.461 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -92.525 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -130.804 Dist. restrs. and SS energy: 33.474 (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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1281.979978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.979978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.811653 (E_RNA) where: Base-Base interactions energy: -927.140 where: short stacking energy: -393.721 Base-Backbone interact. energy: -2.024 local terms energy: -394.648462 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -75.490 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -135.197 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1188.469702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.201644 (E_RNA) where: Base-Base interactions energy: -834.000 where: short stacking energy: -314.663 Base-Backbone interact. energy: -0.527 local terms energy: -393.674946 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -109.598 Dist. restrs. and SS energy: 39.732 (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: 226 Temperature: 1.350000 Total energy: -999.657569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.657569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.526111 (E_RNA) where: Base-Base interactions energy: -720.519 where: short stacking energy: -271.193 Base-Backbone interact. energy: 1.370 local terms energy: -330.377580 where: bonds (distance) C4'-P energy: -78.031 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: 49.869 (S_DIST_RNA) chem. 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: -1619.609334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.609334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.104487 (E_RNA) where: Base-Base interactions energy: -1136.599 where: short stacking energy: -480.886 Base-Backbone interact. energy: 1.908 local terms energy: -523.413125 where: bonds (distance) C4'-P energy: -87.328 bonds (distance) P-C4' energy: -87.462 flat angles C4'-P-C4' energy: -116.064 flat angles P-C4'-P energy: -73.321 tors. eta vs tors. theta energy: -159.239 Dist. restrs. and SS energy: 38.495 (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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1554.103936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.103936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.528708 (E_RNA) where: Base-Base interactions energy: -1119.361 where: short stacking energy: -468.629 Base-Backbone interact. energy: 0.299 local terms energy: -466.466714 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -103.420 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -148.611 Dist. restrs. and SS energy: 31.425 (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: 227 Temperature: 1.000000 Total energy: -1545.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.942991 (E_RNA) where: Base-Base interactions energy: -1102.465 where: short stacking energy: -465.961 Base-Backbone interact. energy: -0.859 local terms energy: -474.619482 where: bonds (distance) C4'-P energy: -83.661 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -95.695 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -157.967 Dist. restrs. and SS energy: 32.739 (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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1505.615017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.615017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.689231 (E_RNA) where: Base-Base interactions energy: -1067.175 where: short stacking energy: -436.636 Base-Backbone interact. energy: 4.243 local terms energy: -472.757329 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -86.960 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -152.394 Dist. restrs. and SS energy: 30.074 (S_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: 227 Temperature: 1.100000 Total energy: -1427.782255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.782255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.192195 (E_RNA) where: Base-Base interactions energy: -1011.288 where: short stacking energy: -429.481 Base-Backbone interact. energy: 2.727 local terms energy: -449.630945 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -146.473 Dist. restrs. and SS energy: 30.410 (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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1385.898339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.898339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.194828 (E_RNA) where: Base-Base interactions energy: -973.722 where: short stacking energy: -409.560 Base-Backbone interact. energy: 2.731 local terms energy: -452.203700 where: bonds (distance) C4'-P energy: -81.786 bonds (distance) P-C4' energy: -80.287 flat angles C4'-P-C4' energy: -95.233 flat angles P-C4'-P energy: -58.859 tors. eta vs tors. theta energy: -136.038 Dist. restrs. and SS energy: 37.296 (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: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1328.806954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.806954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.901895 (E_RNA) where: Base-Base interactions energy: -955.323 where: short stacking energy: -415.791 Base-Backbone interact. energy: -1.930 local terms energy: -412.649232 where: bonds (distance) C4'-P energy: -73.387 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -84.859 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -130.702 Dist. restrs. and SS energy: 41.095 (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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1284.851490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.851490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.142720 (E_RNA) where: Base-Base interactions energy: -910.264 where: short stacking energy: -391.945 Base-Backbone interact. energy: -0.656 local terms energy: -419.223325 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -86.827 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -138.971 Dist. restrs. and SS energy: 45.291 (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: 227 Temperature: 1.300000 Total energy: -1190.074595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.074595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.110710 (E_RNA) where: Base-Base interactions energy: -846.173 where: short stacking energy: -346.142 Base-Backbone interact. energy: -0.795 local terms energy: -392.142880 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -70.942 flat angles P-C4'-P energy: -48.397 tors. eta vs tors. theta energy: -113.171 Dist. restrs. and SS energy: 49.036 (S_DIST_RNA) chem. 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: -932.545027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.545027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.685230 (E_RNA) where: Base-Base interactions energy: -660.849 where: short stacking energy: -265.276 Base-Backbone interact. energy: 2.654 local terms energy: -325.490013 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 51.140 (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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1624.553889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.553889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.090826 (E_RNA) where: Base-Base interactions energy: -1154.879 where: short stacking energy: -479.173 Base-Backbone interact. energy: -2.527 local terms energy: -509.684659 where: bonds (distance) C4'-P energy: -97.026 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -103.136 flat angles P-C4'-P energy: -73.194 tors. eta vs tors. theta energy: -157.273 Dist. restrs. and SS energy: 42.537 (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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1540.641722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.641722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.653052 (E_RNA) where: Base-Base interactions energy: -1092.092 where: short stacking energy: -450.342 Base-Backbone interact. energy: -0.503 local terms energy: -484.058325 where: bonds (distance) C4'-P energy: -82.762 bonds (distance) P-C4' energy: -96.700 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -147.780 Dist. restrs. and SS energy: 36.011 (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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1531.398046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.398046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.910125 (E_RNA) where: Base-Base interactions energy: -1071.609 where: short stacking energy: -462.856 Base-Backbone interact. energy: -2.431 local terms energy: -493.870027 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -103.769 flat angles C4'-P-C4' energy: -94.974 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -155.035 Dist. restrs. and SS energy: 36.512 (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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1510.855251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.958059 (E_RNA) where: Base-Base interactions energy: -1066.492 where: short stacking energy: -433.961 Base-Backbone interact. energy: -0.842 local terms energy: -473.623852 where: bonds (distance) C4'-P energy: -69.651 bonds (distance) P-C4' energy: -76.462 flat angles C4'-P-C4' energy: -99.278 flat angles P-C4'-P energy: -74.634 tors. eta vs tors. theta energy: -153.599 Dist. restrs. and SS energy: 30.103 (S_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: 228 Temperature: 1.100000 Total energy: -1429.489201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.489201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.870349 (E_RNA) where: Base-Base interactions energy: -1021.808 where: short stacking energy: -419.254 Base-Backbone interact. energy: 3.600 local terms energy: -447.662698 where: bonds (distance) C4'-P energy: -86.296 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -85.367 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -139.614 Dist. restrs. and SS energy: 36.381 (S_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: 228 Temperature: 1.150000 Total energy: -1409.291491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.291491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.445924 (E_RNA) where: Base-Base interactions energy: -998.753 where: short stacking energy: -422.185 Base-Backbone interact. energy: 4.589 local terms energy: -445.282602 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -52.715 tors. eta vs tors. theta energy: -149.506 Dist. restrs. and SS energy: 30.154 (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: 228 Temperature: 1.200000 Total energy: -1323.597993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.597993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.067201 (E_RNA) where: Base-Base interactions energy: -941.771 where: short stacking energy: -383.082 Base-Backbone interact. energy: 5.497 local terms energy: -426.792600 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -76.046 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -135.260 Dist. restrs. and SS energy: 39.469 (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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1255.002467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.002467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.031244 (E_RNA) where: Base-Base interactions energy: -913.570 where: short stacking energy: -371.715 Base-Backbone interact. energy: 4.110 local terms energy: -391.570992 where: bonds (distance) C4'-P energy: -78.170 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -87.915 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -126.588 Dist. restrs. and SS energy: 46.029 (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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1130.698793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.698793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.579588 (E_RNA) where: Base-Base interactions energy: -801.902 where: short stacking energy: -317.008 Base-Backbone interact. energy: 2.559 local terms energy: -372.236492 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -103.627 Dist. restrs. and SS energy: 40.881 (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: 228 Temperature: 1.350000 Total energy: -987.543234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.543234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.577998 (E_RNA) where: Base-Base interactions energy: -673.198 where: short stacking energy: -279.812 Base-Backbone interact. energy: -1.908 local terms energy: -358.471901 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: 46.035 (S_DIST_RNA) chem. 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: -1623.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.036477 (E_RNA) where: Base-Base interactions energy: -1148.515 where: short stacking energy: -497.343 Base-Backbone interact. energy: -0.357 local terms energy: -516.163774 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -99.202 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -70.595 tors. eta vs tors. theta energy: -160.973 Dist. restrs. and SS energy: 41.264 (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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1567.886437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.886437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.445283 (E_RNA) where: Base-Base interactions energy: -1111.755 where: short stacking energy: -461.734 Base-Backbone interact. energy: -1.808 local terms energy: -484.882552 where: bonds (distance) C4'-P energy: -85.262 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -97.604 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -157.450 Dist. restrs. and SS energy: 30.559 (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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1564.843587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.843587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.466556 (E_RNA) where: Base-Base interactions energy: -1118.364 where: short stacking energy: -468.912 Base-Backbone interact. energy: -0.276 local terms energy: -482.826139 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -86.004 flat angles C4'-P-C4' energy: -100.484 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -152.948 Dist. restrs. and SS energy: 36.623 (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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1510.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.773457 (E_RNA) where: Base-Base interactions energy: -1051.830 where: short stacking energy: -426.122 Base-Backbone interact. energy: 0.450 local terms energy: -487.393576 where: bonds (distance) C4'-P energy: -86.393 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -69.663 tors. eta vs tors. theta energy: -157.330 Dist. restrs. and SS energy: 28.251 (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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1430.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.293869 (E_RNA) where: Base-Base interactions energy: -1004.040 where: short stacking energy: -408.796 Base-Backbone interact. energy: 1.848 local terms energy: -465.101948 where: bonds (distance) C4'-P energy: -86.566 bonds (distance) P-C4' energy: -86.688 flat angles C4'-P-C4' energy: -92.867 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -142.673 Dist. restrs. and SS energy: 36.533 (S_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: -1362.476735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.476735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.429952 (E_RNA) where: Base-Base interactions energy: -965.694 where: short stacking energy: -399.781 Base-Backbone interact. energy: 0.228 local terms energy: -431.964251 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -77.206 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -138.910 Dist. restrs. and SS energy: 34.953 (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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1369.937235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.937235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.806427 (E_RNA) where: Base-Base interactions energy: -964.706 where: short stacking energy: -417.235 Base-Backbone interact. energy: 1.251 local terms energy: -438.351365 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -144.233 Dist. restrs. and SS energy: 31.869 (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: 229 Temperature: 1.250000 Total energy: -1302.156802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.156802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.166900 (E_RNA) where: Base-Base interactions energy: -931.654 where: short stacking energy: -394.832 Base-Backbone interact. energy: -1.728 local terms energy: -413.784651 where: bonds (distance) C4'-P energy: -82.566 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -89.937 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -134.837 Dist. restrs. and SS energy: 45.010 (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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1129.439842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.439842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.625993 (E_RNA) where: Base-Base interactions energy: -810.332 where: short stacking energy: -324.808 Base-Backbone interact. energy: -1.714 local terms energy: -369.579636 where: bonds (distance) C4'-P energy: -61.608 bonds (distance) P-C4' energy: -75.169 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -55.975 tors. eta vs tors. theta energy: -99.548 Dist. restrs. and SS energy: 52.186 (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: 229 Temperature: 1.350000 Total energy: -968.172619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.172619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.406465 (E_RNA) where: Base-Base interactions energy: -701.583 where: short stacking energy: -276.269 Base-Backbone interact. energy: 0.728 local terms energy: -318.551666 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -92.955 Dist. restrs. and SS energy: 51.234 (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: 230 Temperature: 0.900000 Total energy: -1606.528969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.528969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.634640 (E_RNA) where: Base-Base interactions energy: -1132.995 where: short stacking energy: -492.450 Base-Backbone interact. energy: -1.571 local terms energy: -514.069259 where: bonds (distance) C4'-P energy: -82.189 bonds (distance) P-C4' energy: -95.397 flat angles C4'-P-C4' energy: -103.419 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -158.183 Dist. restrs. and SS energy: 42.106 (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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1584.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.890558 (E_RNA) where: Base-Base interactions energy: -1130.292 where: short stacking energy: -442.110 Base-Backbone interact. energy: 1.802 local terms energy: -488.400576 where: bonds (distance) C4'-P energy: -85.411 bonds (distance) P-C4' energy: -92.411 flat angles C4'-P-C4' energy: -93.783 flat angles P-C4'-P energy: -68.497 tors. eta vs tors. theta energy: -148.298 Dist. restrs. and SS energy: 32.544 (S_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: 230 Temperature: 1.000000 Total energy: -1543.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.474561 (E_RNA) where: Base-Base interactions energy: -1082.529 where: short stacking energy: -458.341 Base-Backbone interact. energy: -1.077 local terms energy: -497.868128 where: bonds (distance) C4'-P energy: -96.130 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -106.007 flat angles P-C4'-P energy: -65.158 tors. eta vs tors. theta energy: -152.153 Dist. restrs. and SS energy: 37.644 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1515.381935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.381935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.573692 (E_RNA) where: Base-Base interactions energy: -1074.927 where: short stacking energy: -436.227 Base-Backbone interact. energy: -0.494 local terms energy: -471.152683 where: bonds (distance) C4'-P energy: -84.569 bonds (distance) P-C4' energy: -89.983 flat angles C4'-P-C4' energy: -99.664 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -143.856 Dist. restrs. and SS energy: 31.192 (S_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: 230 Temperature: 1.100000 Total energy: -1445.968284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.968284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.971389 (E_RNA) where: Base-Base interactions energy: -1021.199 where: short stacking energy: -414.487 Base-Backbone interact. energy: -2.490 local terms energy: -454.282280 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -140.954 Dist. restrs. and SS energy: 32.003 (S_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: -1348.291611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.291611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.501686 (E_RNA) where: Base-Base interactions energy: -936.006 where: short stacking energy: -391.899 Base-Backbone interact. energy: -1.648 local terms energy: -450.847574 where: bonds (distance) C4'-P energy: -76.565 bonds (distance) P-C4' energy: -81.557 flat angles C4'-P-C4' energy: -91.107 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -135.498 Dist. restrs. and SS energy: 40.210 (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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1320.327354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.327354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.511208 (E_RNA) where: Base-Base interactions energy: -933.809 where: short stacking energy: -376.632 Base-Backbone interact. energy: 1.029 local terms energy: -423.730742 where: bonds (distance) C4'-P energy: -88.140 bonds (distance) P-C4' energy: -80.942 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -118.090 Dist. restrs. and SS energy: 36.184 (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: 230 Temperature: 1.250000 Total energy: -1230.342713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.342713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.117369 (E_RNA) where: Base-Base interactions energy: -890.654 where: short stacking energy: -377.901 Base-Backbone interact. energy: -0.888 local terms energy: -395.575872 where: bonds (distance) C4'-P energy: -85.594 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -119.730 Dist. restrs. and SS energy: 56.775 (S_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: 230 Temperature: 1.300000 Total energy: -1133.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.737732 (E_RNA) where: Base-Base interactions energy: -816.314 where: short stacking energy: -327.352 Base-Backbone interact. energy: -0.009 local terms energy: -363.414846 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -78.416 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -109.822 Dist. restrs. and SS energy: 46.141 (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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -968.960997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.960997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.335084 (E_RNA) where: Base-Base interactions energy: -680.464 where: short stacking energy: -294.637 Base-Backbone interact. energy: -0.914 local terms energy: -340.956969 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -87.523 Dist. restrs. and SS energy: 53.374 (S_DIST_RNA) chem. 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: -1626.580910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.580910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.909223 (E_RNA) where: Base-Base interactions energy: -1141.670 where: short stacking energy: -473.499 Base-Backbone interact. energy: -1.595 local terms energy: -525.644313 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -92.950 flat angles C4'-P-C4' energy: -99.985 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -165.027 Dist. restrs. and SS energy: 42.328 (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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1574.269499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.269499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.482345 (E_RNA) where: Base-Base interactions energy: -1097.470 where: short stacking energy: -454.784 Base-Backbone interact. energy: -2.297 local terms energy: -516.715578 where: bonds (distance) C4'-P energy: -93.361 bonds (distance) P-C4' energy: -92.856 flat angles C4'-P-C4' energy: -104.062 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -154.952 Dist. restrs. and SS energy: 42.213 (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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1552.785819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.785819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.322693 (E_RNA) where: Base-Base interactions energy: -1081.998 where: short stacking energy: -442.751 Base-Backbone interact. energy: -0.742 local terms energy: -498.582987 where: bonds (distance) C4'-P energy: -90.036 bonds (distance) P-C4' energy: -85.425 flat angles C4'-P-C4' energy: -98.520 flat angles P-C4'-P energy: -72.584 tors. eta vs tors. theta energy: -152.018 Dist. restrs. and SS energy: 28.537 (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: 231 Temperature: 1.050000 Total energy: -1454.518035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.518035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.329476 (E_RNA) where: Base-Base interactions energy: -1011.861 where: short stacking energy: -417.379 Base-Backbone interact. energy: -1.181 local terms energy: -475.287605 where: bonds (distance) C4'-P energy: -80.185 bonds (distance) P-C4' energy: -90.218 flat angles C4'-P-C4' energy: -102.315 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -138.806 Dist. restrs. and SS energy: 33.811 (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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1480.750529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.750529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.569246 (E_RNA) where: Base-Base interactions energy: -1049.548 where: short stacking energy: -444.186 Base-Backbone interact. energy: 2.104 local terms energy: -461.124587 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -102.233 flat angles P-C4'-P energy: -67.310 tors. eta vs tors. theta energy: -157.063 Dist. restrs. and SS energy: 27.819 (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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1390.318302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.318302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.501035 (E_RNA) where: Base-Base interactions energy: -987.301 where: short stacking energy: -407.854 Base-Backbone interact. energy: -1.380 local terms energy: -436.819980 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -91.803 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -137.893 Dist. restrs. and SS energy: 35.183 (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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1343.244418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.244418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.777523 (E_RNA) where: Base-Base interactions energy: -940.262 where: short stacking energy: -399.558 Base-Backbone interact. energy: -0.239 local terms energy: -443.277084 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -139.617 Dist. restrs. and SS energy: 40.533 (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: 231 Temperature: 1.250000 Total energy: -1211.958331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.958331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.862200 (E_RNA) where: Base-Base interactions energy: -875.549 where: short stacking energy: -384.818 Base-Backbone interact. energy: -0.988 local terms energy: -388.324542 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -125.311 Dist. restrs. and SS energy: 52.904 (S_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: 231 Temperature: 1.300000 Total energy: -1171.215834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.215834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.924838 (E_RNA) where: Base-Base interactions energy: -833.087 where: short stacking energy: -331.449 Base-Backbone interact. energy: -1.900 local terms energy: -380.937688 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -84.871 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -112.432 Dist. restrs. and SS energy: 44.709 (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: 231 Temperature: 1.350000 Total energy: -956.931586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.931586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.822977 (E_RNA) where: Base-Base interactions energy: -680.808 where: short stacking energy: -290.481 Base-Backbone interact. energy: 0.070 local terms energy: -339.084453 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -80.143 flat angles P-C4'-P energy: -56.578 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: 62.891 (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: 232 Temperature: 0.900000 Total energy: -1641.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.642636 (E_RNA) where: Base-Base interactions energy: -1168.133 where: short stacking energy: -487.483 Base-Backbone interact. energy: 0.499 local terms energy: -517.009550 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -97.080 flat angles C4'-P-C4' energy: -101.798 flat angles P-C4'-P energy: -75.812 tors. eta vs tors. theta energy: -164.878 Dist. restrs. and SS energy: 43.523 (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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1542.732465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.732465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.213296 (E_RNA) where: Base-Base interactions energy: -1096.399 where: short stacking energy: -456.853 Base-Backbone interact. energy: 2.862 local terms energy: -490.676869 where: bonds (distance) C4'-P energy: -87.976 bonds (distance) P-C4' energy: -82.547 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -69.299 tors. eta vs tors. theta energy: -151.330 Dist. restrs. and SS energy: 41.481 (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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1550.041515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.041515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.714900 (E_RNA) where: Base-Base interactions energy: -1083.654 where: short stacking energy: -469.219 Base-Backbone interact. energy: -2.650 local terms energy: -494.410318 where: bonds (distance) C4'-P energy: -80.575 bonds (distance) P-C4' energy: -90.031 flat angles C4'-P-C4' energy: -101.484 flat angles P-C4'-P energy: -67.286 tors. eta vs tors. theta energy: -155.035 Dist. restrs. and SS energy: 30.673 (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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1488.166280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.166280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.774769 (E_RNA) where: Base-Base interactions energy: -1060.958 where: short stacking energy: -441.002 Base-Backbone interact. energy: 0.826 local terms energy: -459.642865 where: bonds (distance) C4'-P energy: -71.075 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -92.957 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -145.710 Dist. restrs. and SS energy: 31.608 (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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1467.008465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.008465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.356226 (E_RNA) where: Base-Base interactions energy: -1028.128 where: short stacking energy: -437.427 Base-Backbone interact. energy: -0.551 local terms energy: -471.676786 where: bonds (distance) C4'-P energy: -70.743 bonds (distance) P-C4' energy: -86.869 flat angles C4'-P-C4' energy: -93.045 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -152.986 Dist. restrs. and SS energy: 33.348 (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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1369.441620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.441620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.884022 (E_RNA) where: Base-Base interactions energy: -945.072 where: short stacking energy: -398.699 Base-Backbone interact. energy: -0.493 local terms energy: -460.319065 where: bonds (distance) C4'-P energy: -76.805 bonds (distance) P-C4' energy: -79.759 flat angles C4'-P-C4' energy: -99.628 flat angles P-C4'-P energy: -63.602 tors. eta vs tors. theta energy: -140.525 Dist. restrs. and SS energy: 36.442 (S_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: -1331.776281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.776281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.142251 (E_RNA) where: Base-Base interactions energy: -964.164 where: short stacking energy: -387.606 Base-Backbone interact. energy: -1.890 local terms energy: -407.087868 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -74.269 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -53.406 tors. eta vs tors. theta energy: -123.129 Dist. restrs. and SS energy: 41.366 (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: 232 Temperature: 1.250000 Total energy: -1238.271645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.271645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.697115 (E_RNA) where: Base-Base interactions energy: -902.876 where: short stacking energy: -372.281 Base-Backbone interact. energy: -2.160 local terms energy: -381.661517 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -80.863 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -119.540 Dist. restrs. and SS energy: 48.425 (S_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: 232 Temperature: 1.300000 Total energy: -1178.503596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.503596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.308907 (E_RNA) where: Base-Base interactions energy: -834.080 where: short stacking energy: -357.815 Base-Backbone interact. energy: -0.891 local terms energy: -386.337986 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -127.500 Dist. restrs. and SS energy: 42.805 (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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -959.209781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.209781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.763059 (E_RNA) where: Base-Base interactions energy: -680.015 where: short stacking energy: -281.903 Base-Backbone interact. energy: 1.038 local terms energy: -332.786773 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 52.553 (S_DIST_RNA) chem. 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: -1628.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.323322 (E_RNA) where: Base-Base interactions energy: -1150.876 where: short stacking energy: -473.297 Base-Backbone interact. energy: -0.370 local terms energy: -520.077459 where: bonds (distance) C4'-P energy: -91.053 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -113.447 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -160.040 Dist. restrs. and SS energy: 42.949 (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: 233 Temperature: 0.950000 Total energy: -1587.376284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.376284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.947130 (E_RNA) where: Base-Base interactions energy: -1121.544 where: short stacking energy: -450.632 Base-Backbone interact. energy: 0.019 local terms energy: -494.422447 where: bonds (distance) C4'-P energy: -86.888 bonds (distance) P-C4' energy: -83.324 flat angles C4'-P-C4' energy: -108.711 flat angles P-C4'-P energy: -60.533 tors. eta vs tors. theta energy: -154.966 Dist. restrs. and SS energy: 28.571 (S_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: 233 Temperature: 1.000000 Total energy: -1527.609191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.609191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.326155 (E_RNA) where: Base-Base interactions energy: -1061.482 where: short stacking energy: -446.770 Base-Backbone interact. energy: -2.772 local terms energy: -504.072097 where: bonds (distance) C4'-P energy: -93.292 bonds (distance) P-C4' energy: -97.285 flat angles C4'-P-C4' energy: -100.692 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -145.281 Dist. restrs. and SS energy: 40.717 (S_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: -1472.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.131655 (E_RNA) where: Base-Base interactions energy: -1056.510 where: short stacking energy: -450.577 Base-Backbone interact. energy: 1.073 local terms energy: -449.693967 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -78.501 flat angles C4'-P-C4' energy: -91.082 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -149.562 Dist. restrs. and SS energy: 32.783 (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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1460.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.872350 (E_RNA) where: Base-Base interactions energy: -1047.804 where: short stacking energy: -435.107 Base-Backbone interact. energy: 1.053 local terms energy: -444.121188 where: bonds (distance) C4'-P energy: -67.933 bonds (distance) P-C4' energy: -85.765 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -60.817 tors. eta vs tors. theta energy: -140.986 Dist. restrs. and SS energy: 30.598 (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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1376.990025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.990025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.770002 (E_RNA) where: Base-Base interactions energy: -966.564 where: short stacking energy: -372.123 Base-Backbone interact. energy: -1.668 local terms energy: -441.537192 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -85.294 flat angles C4'-P-C4' energy: -86.420 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -129.923 Dist. restrs. and SS energy: 32.780 (S_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: 233 Temperature: 1.200000 Total energy: -1373.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.146788 (E_RNA) where: Base-Base interactions energy: -968.623 where: short stacking energy: -406.204 Base-Backbone interact. energy: -1.250 local terms energy: -440.274232 where: bonds (distance) C4'-P energy: -84.962 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -52.989 tors. eta vs tors. theta energy: -133.741 Dist. restrs. and SS energy: 36.542 (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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1239.418926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.418926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.643515 (E_RNA) where: Base-Base interactions energy: -866.507 where: short stacking energy: -349.314 Base-Backbone interact. energy: -1.841 local terms energy: -413.296115 where: bonds (distance) C4'-P energy: -76.510 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -77.074 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -126.898 Dist. restrs. and SS energy: 42.225 (S_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: 233 Temperature: 1.300000 Total energy: -1163.295633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.295633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.413617 (E_RNA) where: Base-Base interactions energy: -828.323 where: short stacking energy: -340.211 Base-Backbone interact. energy: 2.427 local terms energy: -381.516778 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -103.461 Dist. restrs. and SS energy: 44.118 (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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -971.109510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.109510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.889895 (E_RNA) where: Base-Base interactions energy: -690.929 where: short stacking energy: -279.726 Base-Backbone interact. energy: 1.025 local terms energy: -324.985863 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -75.163 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 43.780 (S_DIST_RNA) chem. 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: -1630.845088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.845088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.370198 (E_RNA) where: Base-Base interactions energy: -1152.741 where: short stacking energy: -473.431 Base-Backbone interact. energy: -1.248 local terms energy: -516.381295 where: bonds (distance) C4'-P energy: -89.417 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -85.095 tors. eta vs tors. theta energy: -159.733 Dist. restrs. and SS energy: 39.525 (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: 234 Temperature: 0.950000 Total energy: -1582.631991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.631991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.840015 (E_RNA) where: Base-Base interactions energy: -1118.155 where: short stacking energy: -479.058 Base-Backbone interact. energy: -0.153 local terms energy: -497.531711 where: bonds (distance) C4'-P energy: -87.719 bonds (distance) P-C4' energy: -80.026 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -72.046 tors. eta vs tors. theta energy: -158.971 Dist. restrs. and SS energy: 33.208 (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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1495.826654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.826654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.580304 (E_RNA) where: Base-Base interactions energy: -1060.940 where: short stacking energy: -442.737 Base-Backbone interact. energy: -0.411 local terms energy: -471.230046 where: bonds (distance) C4'-P energy: -75.496 bonds (distance) P-C4' energy: -82.108 flat angles C4'-P-C4' energy: -105.882 flat angles P-C4'-P energy: -60.628 tors. eta vs tors. theta energy: -147.116 Dist. restrs. and SS energy: 36.754 (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: 234 Temperature: 1.050000 Total energy: -1481.604656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.604656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.670397 (E_RNA) where: Base-Base interactions energy: -1058.789 where: short stacking energy: -451.571 Base-Backbone interact. energy: 2.216 local terms energy: -458.097204 where: bonds (distance) C4'-P energy: -76.968 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -82.199 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -154.835 Dist. restrs. and SS energy: 33.066 (S_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: 234 Temperature: 1.100000 Total energy: -1437.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.794809 (E_RNA) where: Base-Base interactions energy: -999.545 where: short stacking energy: -411.954 Base-Backbone interact. energy: -2.018 local terms energy: -472.231667 where: bonds (distance) C4'-P energy: -89.498 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -94.713 flat angles P-C4'-P energy: -70.840 tors. eta vs tors. theta energy: -134.815 Dist. restrs. and SS energy: 36.626 (S_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: 234 Temperature: 1.150000 Total energy: -1388.718097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.718097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.418928 (E_RNA) where: Base-Base interactions energy: -989.482 where: short stacking energy: -403.580 Base-Backbone interact. energy: -0.417 local terms energy: -437.520184 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -87.641 flat angles C4'-P-C4' energy: -95.522 flat angles P-C4'-P energy: -64.705 tors. eta vs tors. theta energy: -136.918 Dist. restrs. and SS energy: 38.701 (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: 234 Temperature: 1.200000 Total energy: -1352.634102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.634102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.645265 (E_RNA) where: Base-Base interactions energy: -949.972 where: short stacking energy: -406.319 Base-Backbone interact. energy: 2.998 local terms energy: -439.671247 where: bonds (distance) C4'-P energy: -62.979 bonds (distance) P-C4' energy: -88.717 flat angles C4'-P-C4' energy: -87.762 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -137.158 Dist. restrs. and SS energy: 34.011 (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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1214.943414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.943414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.232158 (E_RNA) where: Base-Base interactions energy: -871.053 where: short stacking energy: -338.570 Base-Backbone interact. energy: -0.737 local terms energy: -381.441894 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -117.689 Dist. restrs. and SS energy: 38.289 (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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1162.199514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.199514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.413187 (E_RNA) where: Base-Base interactions energy: -840.738 where: short stacking energy: -338.953 Base-Backbone interact. energy: 0.454 local terms energy: -372.128924 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -117.941 Dist. restrs. and SS energy: 50.214 (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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1009.213570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.213570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.112438 (E_RNA) where: Base-Base interactions energy: -713.021 where: short stacking energy: -292.533 Base-Backbone interact. energy: 4.821 local terms energy: -346.912996 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 45.899 (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: 235 Temperature: 0.900000 Total energy: -1624.591883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.591883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.245546 (E_RNA) where: Base-Base interactions energy: -1142.830 where: short stacking energy: -467.891 Base-Backbone interact. energy: -0.481 local terms energy: -521.934096 where: bonds (distance) C4'-P energy: -92.906 bonds (distance) P-C4' energy: -91.248 flat angles C4'-P-C4' energy: -101.650 flat angles P-C4'-P energy: -73.551 tors. eta vs tors. theta energy: -162.580 Dist. restrs. and SS energy: 40.654 (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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1585.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.892703 (E_RNA) where: Base-Base interactions energy: -1092.020 where: short stacking energy: -447.931 Base-Backbone interact. energy: -1.574 local terms energy: -521.299225 where: bonds (distance) C4'-P energy: -93.306 bonds (distance) P-C4' energy: -83.693 flat angles C4'-P-C4' energy: -105.911 flat angles P-C4'-P energy: -77.297 tors. eta vs tors. theta energy: -161.093 Dist. restrs. and SS energy: 28.937 (S_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: 235 Temperature: 1.000000 Total energy: -1538.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.474165 (E_RNA) where: Base-Base interactions energy: -1088.310 where: short stacking energy: -460.411 Base-Backbone interact. energy: -2.043 local terms energy: -486.121072 where: bonds (distance) C4'-P energy: -85.070 bonds (distance) P-C4' energy: -92.001 flat angles C4'-P-C4' energy: -99.280 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -153.133 Dist. restrs. and SS energy: 38.187 (S_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: -1507.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.913558 (E_RNA) where: Base-Base interactions energy: -1067.770 where: short stacking energy: -449.180 Base-Backbone interact. energy: 0.055 local terms energy: -468.198862 where: bonds (distance) C4'-P energy: -87.966 bonds (distance) P-C4' energy: -75.957 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -150.958 Dist. restrs. and SS energy: 28.673 (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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1438.189432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.189432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.586089 (E_RNA) where: Base-Base interactions energy: -1009.384 where: short stacking energy: -408.725 Base-Backbone interact. energy: -0.280 local terms energy: -461.922594 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -106.218 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -132.808 Dist. restrs. and SS energy: 33.397 (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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1384.649253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.649253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.821423 (E_RNA) where: Base-Base interactions energy: -992.028 where: short stacking energy: -396.135 Base-Backbone interact. energy: 1.613 local terms energy: -428.406604 where: bonds (distance) C4'-P energy: -84.788 bonds (distance) P-C4' energy: -74.714 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -56.810 tors. eta vs tors. theta energy: -137.250 Dist. restrs. and SS energy: 34.172 (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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1360.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.943412 (E_RNA) where: Base-Base interactions energy: -975.631 where: short stacking energy: -404.263 Base-Backbone interact. energy: 2.044 local terms energy: -429.356225 where: bonds (distance) C4'-P energy: -77.570 bonds (distance) P-C4' energy: -85.399 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -134.873 Dist. restrs. and SS energy: 42.604 (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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1260.753986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.753986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.135528 (E_RNA) where: Base-Base interactions energy: -898.383 where: short stacking energy: -377.725 Base-Backbone interact. energy: -0.313 local terms energy: -410.439502 where: bonds (distance) C4'-P energy: -72.387 bonds (distance) P-C4' energy: -70.139 flat angles C4'-P-C4' energy: -89.026 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -111.841 Dist. restrs. and SS energy: 48.382 (S_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: 235 Temperature: 1.300000 Total energy: -1176.131405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.131405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.764114 (E_RNA) where: Base-Base interactions energy: -834.413 where: short stacking energy: -335.176 Base-Backbone interact. energy: -2.448 local terms energy: -384.902657 where: bonds (distance) C4'-P energy: -72.917 bonds (distance) P-C4' energy: -70.189 flat angles C4'-P-C4' energy: -85.064 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -108.500 Dist. restrs. and SS energy: 45.633 (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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1034.496275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.496275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.546120 (E_RNA) where: Base-Base interactions energy: -726.429 where: short stacking energy: -284.382 Base-Backbone interact. energy: -1.242 local terms energy: -358.875582 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: 52.050 (S_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: 236 Temperature: 0.900000 Total energy: -1607.988143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.988143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.013249 (E_RNA) where: Base-Base interactions energy: -1125.361 where: short stacking energy: -488.798 Base-Backbone interact. energy: -1.902 local terms energy: -507.749821 where: bonds (distance) C4'-P energy: -89.798 bonds (distance) P-C4' energy: -90.082 flat angles C4'-P-C4' energy: -108.125 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -160.723 Dist. restrs. and SS energy: 27.025 (S_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: 236 Temperature: 0.950000 Total energy: -1595.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.957914 (E_RNA) where: Base-Base interactions energy: -1146.727 where: short stacking energy: -472.024 Base-Backbone interact. energy: 1.335 local terms energy: -489.566578 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -95.088 flat angles C4'-P-C4' energy: -101.224 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -162.910 Dist. restrs. and SS energy: 39.742 (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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1548.017525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.017525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.828353 (E_RNA) where: Base-Base interactions energy: -1077.422 where: short stacking energy: -464.888 Base-Backbone interact. energy: -1.477 local terms energy: -503.928816 where: bonds (distance) C4'-P energy: -76.364 bonds (distance) P-C4' energy: -92.600 flat angles C4'-P-C4' energy: -101.782 flat angles P-C4'-P energy: -81.630 tors. eta vs tors. theta energy: -151.552 Dist. restrs. and SS energy: 34.811 (S_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: 236 Temperature: 1.050000 Total energy: -1487.528758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.528758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.682467 (E_RNA) where: Base-Base interactions energy: -1058.941 where: short stacking energy: -438.177 Base-Backbone interact. energy: -0.956 local terms energy: -469.784752 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -97.784 flat angles P-C4'-P energy: -68.599 tors. eta vs tors. theta energy: -142.735 Dist. restrs. and SS energy: 42.154 (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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1425.097652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.097652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.386838 (E_RNA) where: Base-Base interactions energy: -998.651 where: short stacking energy: -421.822 Base-Backbone interact. energy: 0.190 local terms energy: -457.925139 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -76.627 flat angles C4'-P-C4' energy: -93.591 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -146.456 Dist. restrs. and SS energy: 31.289 (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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1403.301534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.301534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.785594 (E_RNA) where: Base-Base interactions energy: -990.180 where: short stacking energy: -413.029 Base-Backbone interact. energy: -1.283 local terms energy: -443.322853 where: bonds (distance) C4'-P energy: -78.924 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -91.716 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -135.710 Dist. restrs. and SS energy: 31.484 (S_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: -1406.429343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.429343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.653942 (E_RNA) where: Base-Base interactions energy: -1015.558 where: short stacking energy: -399.397 Base-Backbone interact. energy: 1.667 local terms energy: -424.763758 where: bonds (distance) C4'-P energy: -71.103 bonds (distance) P-C4' energy: -79.685 flat angles C4'-P-C4' energy: -84.384 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -135.642 Dist. restrs. and SS energy: 32.225 (S_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: -1253.821843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.821843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.338947 (E_RNA) where: Base-Base interactions energy: -870.986 where: short stacking energy: -342.258 Base-Backbone interact. energy: -0.765 local terms energy: -420.588317 where: bonds (distance) C4'-P energy: -81.896 bonds (distance) P-C4' energy: -83.364 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -118.243 Dist. restrs. and SS energy: 38.517 (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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1124.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.009243 (E_RNA) where: Base-Base interactions energy: -807.043 where: short stacking energy: -335.104 Base-Backbone interact. energy: 0.463 local terms energy: -370.429178 where: bonds (distance) C4'-P energy: -60.189 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -102.073 Dist. restrs. and SS energy: 52.312 (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: 236 Temperature: 1.350000 Total energy: -1006.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.440839 (E_RNA) where: Base-Base interactions energy: -697.224 where: short stacking energy: -298.844 Base-Backbone interact. energy: 4.287 local terms energy: -356.503813 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -93.826 Dist. restrs. and SS energy: 42.734 (S_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: 237 Temperature: 0.900000 Total energy: -1605.168494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.168494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.573871 (E_RNA) where: Base-Base interactions energy: -1120.635 where: short stacking energy: -470.600 Base-Backbone interact. energy: -2.662 local terms energy: -513.276528 where: bonds (distance) C4'-P energy: -87.755 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -95.222 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -158.951 Dist. restrs. and SS energy: 31.405 (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: 237 Temperature: 0.950000 Total energy: -1578.838848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.838848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.618040 (E_RNA) where: Base-Base interactions energy: -1135.321 where: short stacking energy: -463.791 Base-Backbone interact. energy: -1.512 local terms energy: -483.784832 where: bonds (distance) C4'-P energy: -74.356 bonds (distance) P-C4' energy: -93.765 flat angles C4'-P-C4' energy: -102.324 flat angles P-C4'-P energy: -57.494 tors. eta vs tors. theta energy: -155.846 Dist. restrs. and SS energy: 41.779 (S_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: 237 Temperature: 1.000000 Total energy: -1576.847029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.847029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.260950 (E_RNA) where: Base-Base interactions energy: -1124.721 where: short stacking energy: -481.202 Base-Backbone interact. energy: 0.432 local terms energy: -487.972418 where: bonds (distance) C4'-P energy: -89.224 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -95.363 flat angles P-C4'-P energy: -61.344 tors. eta vs tors. theta energy: -158.322 Dist. restrs. and SS energy: 35.414 (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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1490.488227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.488227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.455398 (E_RNA) where: Base-Base interactions energy: -1044.187 where: short stacking energy: -431.651 Base-Backbone interact. energy: 2.193 local terms energy: -486.461646 where: bonds (distance) C4'-P energy: -88.782 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -95.820 flat angles P-C4'-P energy: -74.612 tors. eta vs tors. theta energy: -143.993 Dist. restrs. and SS energy: 37.967 (S_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: 237 Temperature: 1.100000 Total energy: -1414.110592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.110592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.080373 (E_RNA) where: Base-Base interactions energy: -1001.080 where: short stacking energy: -426.065 Base-Backbone interact. energy: -0.928 local terms energy: -448.071690 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -80.493 flat angles C4'-P-C4' energy: -93.343 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -139.136 Dist. restrs. and SS energy: 35.970 (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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1390.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.219709 (E_RNA) where: Base-Base interactions energy: -992.745 where: short stacking energy: -423.078 Base-Backbone interact. energy: 4.898 local terms energy: -441.372097 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -94.854 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -146.091 Dist. restrs. and SS energy: 38.372 (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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1343.351036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.351036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.262142 (E_RNA) where: Base-Base interactions energy: -961.133 where: short stacking energy: -395.189 Base-Backbone interact. energy: 3.410 local terms energy: -422.539521 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -83.330 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 36.911 (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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1208.478409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.478409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.502437 (E_RNA) where: Base-Base interactions energy: -836.664 where: short stacking energy: -338.629 Base-Backbone interact. energy: 0.432 local terms energy: -407.270605 where: bonds (distance) C4'-P energy: -73.768 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -88.933 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -115.293 Dist. restrs. and SS energy: 35.024 (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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1120.726973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.726973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.331470 (E_RNA) where: Base-Base interactions energy: -807.848 where: short stacking energy: -330.735 Base-Backbone interact. energy: 1.401 local terms energy: -355.884969 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -102.159 Dist. restrs. and SS energy: 41.604 (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: 237 Temperature: 1.350000 Total energy: -1070.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.575275 (E_RNA) where: Base-Base interactions energy: -762.132 where: short stacking energy: -307.866 Base-Backbone interact. energy: 2.390 local terms energy: -355.832780 where: bonds (distance) C4'-P energy: -66.945 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -44.262 tors. eta vs tors. theta energy: -95.790 Dist. restrs. and SS energy: 44.731 (S_DIST_RNA) chem. 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: -1642.152938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.152938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.873033 (E_RNA) where: Base-Base interactions energy: -1161.871 where: short stacking energy: -481.804 Base-Backbone interact. energy: -1.522 local terms energy: -521.480076 where: bonds (distance) C4'-P energy: -95.240 bonds (distance) P-C4' energy: -91.857 flat angles C4'-P-C4' energy: -99.992 flat angles P-C4'-P energy: -71.580 tors. eta vs tors. theta energy: -162.812 Dist. restrs. and SS energy: 42.720 (S_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: 238 Temperature: 0.950000 Total energy: -1593.452731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.452731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.091892 (E_RNA) where: Base-Base interactions energy: -1095.186 where: short stacking energy: -473.606 Base-Backbone interact. energy: -3.258 local terms energy: -525.648604 where: bonds (distance) C4'-P energy: -94.150 bonds (distance) P-C4' energy: -85.099 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -80.313 tors. eta vs tors. theta energy: -159.728 Dist. restrs. and SS energy: 30.639 (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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1552.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.821946 (E_RNA) where: Base-Base interactions energy: -1095.958 where: short stacking energy: -466.467 Base-Backbone interact. energy: -1.078 local terms energy: -485.786274 where: bonds (distance) C4'-P energy: -89.501 bonds (distance) P-C4' energy: -80.503 flat angles C4'-P-C4' energy: -96.692 flat angles P-C4'-P energy: -61.544 tors. eta vs tors. theta energy: -157.546 Dist. restrs. and SS energy: 30.126 (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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1502.119112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.119112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.875548 (E_RNA) where: Base-Base interactions energy: -1062.027 where: short stacking energy: -442.912 Base-Backbone interact. energy: -1.871 local terms energy: -471.977366 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -85.009 flat angles C4'-P-C4' energy: -93.106 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -153.425 Dist. restrs. and SS energy: 33.756 (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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1401.449217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.449217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.288438 (E_RNA) where: Base-Base interactions energy: -993.876 where: short stacking energy: -403.008 Base-Backbone interact. energy: 1.705 local terms energy: -440.117149 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -105.147 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -134.263 Dist. restrs. and SS energy: 30.839 (S_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: 238 Temperature: 1.150000 Total energy: -1407.688026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.688026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.521068 (E_RNA) where: Base-Base interactions energy: -1003.471 where: short stacking energy: -411.845 Base-Backbone interact. energy: -0.034 local terms energy: -435.016188 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -74.533 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -143.205 Dist. restrs. and SS energy: 30.833 (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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1323.619650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.619650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.377030 (E_RNA) where: Base-Base interactions energy: -927.580 where: short stacking energy: -374.280 Base-Backbone interact. energy: -0.100 local terms energy: -436.696978 where: bonds (distance) C4'-P energy: -76.178 bonds (distance) P-C4' energy: -80.569 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -66.763 tors. eta vs tors. theta energy: -118.745 Dist. restrs. and SS energy: 40.757 (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: 238 Temperature: 1.250000 Total energy: -1228.269062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.269062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.518463 (E_RNA) where: Base-Base interactions energy: -876.135 where: short stacking energy: -356.630 Base-Backbone interact. energy: -1.548 local terms energy: -390.835287 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -83.673 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -107.766 Dist. restrs. and SS energy: 40.249 (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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1121.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.589666 (E_RNA) where: Base-Base interactions energy: -808.865 where: short stacking energy: -318.955 Base-Backbone interact. energy: 1.358 local terms energy: -362.082946 where: bonds (distance) C4'-P energy: -72.190 bonds (distance) P-C4' energy: -78.461 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 48.318 (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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1052.375773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.375773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.802622 (E_RNA) where: Base-Base interactions energy: -739.797 where: short stacking energy: -307.041 Base-Backbone interact. energy: 3.454 local terms energy: -367.459354 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -82.597 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 51.427 (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: 239 Temperature: 0.900000 Total energy: -1646.589890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.589890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.545037 (E_RNA) where: Base-Base interactions energy: -1175.923 where: short stacking energy: -485.183 Base-Backbone interact. energy: -0.964 local terms energy: -507.658335 where: bonds (distance) C4'-P energy: -83.218 bonds (distance) P-C4' energy: -90.588 flat angles C4'-P-C4' energy: -102.576 flat angles P-C4'-P energy: -68.006 tors. eta vs tors. theta energy: -163.271 Dist. restrs. and SS energy: 37.955 (S_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: 239 Temperature: 0.950000 Total energy: -1576.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.268428 (E_RNA) where: Base-Base interactions energy: -1117.884 where: short stacking energy: -473.884 Base-Backbone interact. energy: -0.754 local terms energy: -487.630638 where: bonds (distance) C4'-P energy: -84.789 bonds (distance) P-C4' energy: -87.037 flat angles C4'-P-C4' energy: -99.382 flat angles P-C4'-P energy: -56.193 tors. eta vs tors. theta energy: -160.230 Dist. restrs. and SS energy: 29.377 (S_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: 239 Temperature: 1.000000 Total energy: -1543.117278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.117278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.747848 (E_RNA) where: Base-Base interactions energy: -1075.167 where: short stacking energy: -468.945 Base-Backbone interact. energy: -0.713 local terms energy: -497.868196 where: bonds (distance) C4'-P energy: -86.651 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -108.809 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -158.634 Dist. restrs. and SS energy: 30.631 (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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1478.883141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.883141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.732186 (E_RNA) where: Base-Base interactions energy: -1047.428 where: short stacking energy: -430.502 Base-Backbone interact. energy: -2.947 local terms energy: -460.357425 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -84.485 flat angles C4'-P-C4' energy: -93.413 flat angles P-C4'-P energy: -59.882 tors. eta vs tors. theta energy: -144.262 Dist. restrs. and SS energy: 31.849 (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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1407.339340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.339340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.428363 (E_RNA) where: Base-Base interactions energy: -983.083 where: short stacking energy: -401.009 Base-Backbone interact. energy: 4.919 local terms energy: -469.264177 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -104.814 flat angles P-C4'-P energy: -70.953 tors. eta vs tors. theta energy: -137.412 Dist. restrs. and SS energy: 40.089 (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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1395.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.220704 (E_RNA) where: Base-Base interactions energy: -978.625 where: short stacking energy: -413.680 Base-Backbone interact. energy: 0.213 local terms energy: -451.809377 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -94.634 flat angles P-C4'-P energy: -64.804 tors. eta vs tors. theta energy: -142.350 Dist. restrs. and SS energy: 34.948 (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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1339.255930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.186795 (E_RNA) where: Base-Base interactions energy: -950.351 where: short stacking energy: -375.909 Base-Backbone interact. energy: 5.396 local terms energy: -429.231406 where: bonds (distance) C4'-P energy: -64.565 bonds (distance) P-C4' energy: -77.904 flat angles C4'-P-C4' energy: -92.576 flat angles P-C4'-P energy: -61.152 tors. eta vs tors. theta energy: -133.034 Dist. restrs. and SS energy: 34.931 (S_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: -1232.538924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.538924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.736596 (E_RNA) where: Base-Base interactions energy: -865.123 where: short stacking energy: -347.608 Base-Backbone interact. energy: -0.454 local terms energy: -409.159525 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -118.221 Dist. restrs. and SS energy: 42.198 (S_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: 239 Temperature: 1.300000 Total energy: -1163.213592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.818348 (E_RNA) where: Base-Base interactions energy: -815.900 where: short stacking energy: -341.638 Base-Backbone interact. energy: 1.901 local terms energy: -394.819494 where: bonds (distance) C4'-P energy: -87.143 bonds (distance) P-C4' energy: -69.698 flat angles C4'-P-C4' energy: -77.272 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -108.349 Dist. restrs. and SS energy: 45.605 (S_DIST_RNA) chem. 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: -1092.173984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.173984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.706509 (E_RNA) where: Base-Base interactions energy: -777.143 where: short stacking energy: -332.960 Base-Backbone interact. energy: 1.655 local terms energy: -367.218103 where: bonds (distance) C4'-P energy: -78.389 bonds (distance) P-C4' energy: -74.905 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -105.488 Dist. restrs. and SS energy: 50.533 (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: 240 Temperature: 0.900000 Total energy: -1627.556454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.556454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.974390 (E_RNA) where: Base-Base interactions energy: -1155.461 where: short stacking energy: -479.040 Base-Backbone interact. energy: -0.502 local terms energy: -513.011413 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -89.617 flat angles C4'-P-C4' energy: -104.519 flat angles P-C4'-P energy: -82.175 tors. eta vs tors. theta energy: -157.355 Dist. restrs. and SS energy: 41.418 (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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1583.169308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.169308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.542409 (E_RNA) where: Base-Base interactions energy: -1089.194 where: short stacking energy: -479.262 Base-Backbone interact. energy: -1.276 local terms energy: -523.072410 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -95.216 flat angles C4'-P-C4' energy: -105.149 flat angles P-C4'-P energy: -73.199 tors. eta vs tors. theta energy: -163.085 Dist. restrs. and SS energy: 30.373 (S_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: 240 Temperature: 1.000000 Total energy: -1480.576030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.576030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.669776 (E_RNA) where: Base-Base interactions energy: -1035.141 where: short stacking energy: -423.410 Base-Backbone interact. energy: -3.054 local terms energy: -482.474826 where: bonds (distance) C4'-P energy: -91.793 bonds (distance) P-C4' energy: -84.541 flat angles C4'-P-C4' energy: -90.420 flat angles P-C4'-P energy: -69.603 tors. eta vs tors. theta energy: -146.117 Dist. restrs. and SS energy: 40.094 (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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1489.722172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.722172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.078185 (E_RNA) where: Base-Base interactions energy: -1035.813 where: short stacking energy: -437.285 Base-Backbone interact. energy: 0.371 local terms energy: -488.636723 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -85.798 flat angles C4'-P-C4' energy: -102.919 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -150.524 Dist. restrs. and SS energy: 34.356 (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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1395.498010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.498010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.046286 (E_RNA) where: Base-Base interactions energy: -981.209 where: short stacking energy: -391.368 Base-Backbone interact. energy: 0.409 local terms energy: -451.246827 where: bonds (distance) C4'-P energy: -80.566 bonds (distance) P-C4' energy: -87.954 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -140.822 Dist. restrs. and SS energy: 36.548 (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: 240 Temperature: 1.150000 Total energy: -1376.938082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.938082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.553144 (E_RNA) where: Base-Base interactions energy: -983.510 where: short stacking energy: -404.032 Base-Backbone interact. energy: 3.638 local terms energy: -427.681614 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -78.504 flat angles C4'-P-C4' energy: -86.874 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -139.793 Dist. restrs. and SS energy: 30.615 (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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1362.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.367376 (E_RNA) where: Base-Base interactions energy: -974.611 where: short stacking energy: -393.352 Base-Backbone interact. energy: -0.754 local terms energy: -419.002823 where: bonds (distance) C4'-P energy: -77.663 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -84.944 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -130.450 Dist. restrs. and SS energy: 31.683 (S_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: -1237.771873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.771873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.785198 (E_RNA) where: Base-Base interactions energy: -883.541 where: short stacking energy: -351.462 Base-Backbone interact. energy: -1.543 local terms energy: -391.700858 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -113.415 Dist. restrs. and SS energy: 39.013 (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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1178.893348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.893348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.150154 (E_RNA) where: Base-Base interactions energy: -819.843 where: short stacking energy: -317.955 Base-Backbone interact. energy: 2.358 local terms energy: -401.665890 where: bonds (distance) C4'-P energy: -83.771 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -114.613 Dist. restrs. and SS energy: 40.257 (S_DIST_RNA) chem. 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: -1119.852459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.852459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.583061 (E_RNA) where: Base-Base interactions energy: -802.231 where: short stacking energy: -322.397 Base-Backbone interact. energy: -1.008 local terms energy: -353.344780 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -83.294 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -107.390 Dist. restrs. and SS energy: 36.731 (S_DIST_RNA) chem. 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: -1645.762237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.762237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.986519 (E_RNA) where: Base-Base interactions energy: -1169.706 where: short stacking energy: -487.471 Base-Backbone interact. energy: -1.095 local terms energy: -518.186287 where: bonds (distance) C4'-P energy: -89.432 bonds (distance) P-C4' energy: -88.843 flat angles C4'-P-C4' energy: -99.808 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -158.646 Dist. restrs. and SS energy: 43.224 (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: 241 Temperature: 0.950000 Total energy: -1567.472243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.104266 (E_RNA) where: Base-Base interactions energy: -1105.047 where: short stacking energy: -445.417 Base-Backbone interact. energy: -1.967 local terms energy: -491.090690 where: bonds (distance) C4'-P energy: -92.439 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -92.296 flat angles P-C4'-P energy: -72.071 tors. eta vs tors. theta energy: -159.753 Dist. restrs. and SS energy: 30.632 (S_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: 241 Temperature: 1.000000 Total energy: -1511.339952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.544182 (E_RNA) where: Base-Base interactions energy: -1077.534 where: short stacking energy: -472.312 Base-Backbone interact. energy: -1.401 local terms energy: -467.609152 where: bonds (distance) C4'-P energy: -82.987 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -146.617 Dist. restrs. and SS energy: 35.204 (S_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: 241 Temperature: 1.050000 Total energy: -1510.944339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.944339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.902194 (E_RNA) where: Base-Base interactions energy: -1065.589 where: short stacking energy: -444.790 Base-Backbone interact. energy: 0.887 local terms energy: -479.200472 where: bonds (distance) C4'-P energy: -82.832 bonds (distance) P-C4' energy: -81.100 flat angles C4'-P-C4' energy: -95.962 flat angles P-C4'-P energy: -64.386 tors. eta vs tors. theta energy: -154.921 Dist. restrs. and SS energy: 32.958 (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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1415.308437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.308437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.629974 (E_RNA) where: Base-Base interactions energy: -1028.015 where: short stacking energy: -426.169 Base-Backbone interact. energy: -0.522 local terms energy: -424.093323 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -78.502 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -135.697 Dist. restrs. and SS energy: 37.322 (S_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: 241 Temperature: 1.150000 Total energy: -1373.102182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.102182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.934123 (E_RNA) where: Base-Base interactions energy: -967.138 where: short stacking energy: -386.304 Base-Backbone interact. energy: 1.454 local terms energy: -436.249462 where: bonds (distance) C4'-P energy: -78.757 bonds (distance) P-C4' energy: -76.482 flat angles C4'-P-C4' energy: -87.974 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -136.245 Dist. restrs. and SS energy: 28.832 (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: 241 Temperature: 1.200000 Total energy: -1369.697007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.697007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.486541 (E_RNA) where: Base-Base interactions energy: -965.616 where: short stacking energy: -390.406 Base-Backbone interact. energy: -1.061 local terms energy: -441.809966 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -93.632 flat angles P-C4'-P energy: -66.436 tors. eta vs tors. theta energy: -134.392 Dist. restrs. and SS energy: 38.790 (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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1208.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.286473 (E_RNA) where: Base-Base interactions energy: -857.261 where: short stacking energy: -350.721 Base-Backbone interact. energy: -0.633 local terms energy: -382.392477 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -84.722 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -116.097 Dist. restrs. and SS energy: 31.532 (S_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: 241 Temperature: 1.300000 Total energy: -1204.924675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.129284 (E_RNA) where: Base-Base interactions energy: -832.161 where: short stacking energy: -337.639 Base-Backbone interact. energy: -1.022 local terms energy: -404.946610 where: bonds (distance) C4'-P energy: -79.300 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -125.104 Dist. restrs. and SS energy: 33.205 (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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1091.860238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.860238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.642113 (E_RNA) where: Base-Base interactions energy: -804.702 where: short stacking energy: -328.784 Base-Backbone interact. energy: -1.876 local terms energy: -330.064238 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -64.358 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -101.539 Dist. restrs. and SS energy: 44.782 (S_DIST_RNA) chem. 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: -1634.439916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.439916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.104604 (E_RNA) where: Base-Base interactions energy: -1161.927 where: short stacking energy: -479.809 Base-Backbone interact. energy: 0.585 local terms energy: -518.763357 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -87.950 flat angles C4'-P-C4' energy: -107.221 flat angles P-C4'-P energy: -77.160 tors. eta vs tors. theta energy: -162.315 Dist. restrs. and SS energy: 45.665 (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: 242 Temperature: 0.950000 Total energy: -1561.950863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.950863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.828521 (E_RNA) where: Base-Base interactions energy: -1104.113 where: short stacking energy: -444.645 Base-Backbone interact. energy: -1.726 local terms energy: -489.989992 where: bonds (distance) C4'-P energy: -81.034 bonds (distance) P-C4' energy: -90.049 flat angles C4'-P-C4' energy: -100.618 flat angles P-C4'-P energy: -62.975 tors. eta vs tors. theta energy: -155.314 Dist. restrs. and SS energy: 33.878 (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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1550.128968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.128968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.385955 (E_RNA) where: Base-Base interactions energy: -1099.112 where: short stacking energy: -482.188 Base-Backbone interact. energy: -1.341 local terms energy: -480.933251 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -86.841 flat angles C4'-P-C4' energy: -97.555 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -151.098 Dist. restrs. and SS energy: 31.257 (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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1476.297963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.297963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.934263 (E_RNA) where: Base-Base interactions energy: -1064.089 where: short stacking energy: -433.280 Base-Backbone interact. energy: -1.336 local terms energy: -448.509926 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -87.643 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -146.941 Dist. restrs. and SS energy: 37.636 (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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1394.394262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.394262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.127662 (E_RNA) where: Base-Base interactions energy: -972.205 where: short stacking energy: -398.209 Base-Backbone interact. energy: 0.018 local terms energy: -450.940882 where: bonds (distance) C4'-P energy: -83.281 bonds (distance) P-C4' energy: -77.085 flat angles C4'-P-C4' energy: -97.348 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -136.348 Dist. restrs. and SS energy: 28.733 (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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1375.322383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.322383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.206438 (E_RNA) where: Base-Base interactions energy: -978.346 where: short stacking energy: -388.590 Base-Backbone interact. energy: -0.989 local terms energy: -435.870681 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -76.472 flat angles C4'-P-C4' energy: -95.410 flat angles P-C4'-P energy: -53.170 tors. eta vs tors. theta energy: -130.835 Dist. restrs. and SS energy: 39.884 (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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1328.987152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.987152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.045697 (E_RNA) where: Base-Base interactions energy: -943.951 where: short stacking energy: -379.523 Base-Backbone interact. energy: -0.692 local terms energy: -420.402055 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -71.590 flat angles C4'-P-C4' energy: -86.326 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -136.161 Dist. restrs. and SS energy: 36.059 (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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1207.353909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.353909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.272925 (E_RNA) where: Base-Base interactions energy: -854.876 where: short stacking energy: -344.798 Base-Backbone interact. energy: 0.809 local terms energy: -390.206037 where: bonds (distance) C4'-P energy: -65.494 bonds (distance) P-C4' energy: -81.647 flat angles C4'-P-C4' energy: -85.226 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: 36.919 (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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1181.539035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.539035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.411701 (E_RNA) where: Base-Base interactions energy: -820.146 where: short stacking energy: -328.413 Base-Backbone interact. energy: -0.604 local terms energy: -392.661346 where: bonds (distance) C4'-P energy: -71.340 bonds (distance) P-C4' energy: -81.521 flat angles C4'-P-C4' energy: -80.039 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -109.698 Dist. restrs. and SS energy: 31.873 (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: 242 Temperature: 1.350000 Total energy: -1109.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.913434 (E_RNA) where: Base-Base interactions energy: -789.927 where: short stacking energy: -296.323 Base-Backbone interact. energy: 1.884 local terms energy: -359.869777 where: bonds (distance) C4'-P energy: -73.067 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -100.755 Dist. restrs. and SS energy: 38.350 (S_DIST_RNA) chem. 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: -1649.301539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.301539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.460356 (E_RNA) where: Base-Base interactions energy: -1160.546 where: short stacking energy: -496.591 Base-Backbone interact. energy: 0.745 local terms energy: -531.658763 where: bonds (distance) C4'-P energy: -90.731 bonds (distance) P-C4' energy: -100.514 flat angles C4'-P-C4' energy: -102.793 flat angles P-C4'-P energy: -75.223 tors. eta vs tors. theta energy: -162.398 Dist. restrs. and SS energy: 42.159 (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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1578.896446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.896446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.614914 (E_RNA) where: Base-Base interactions energy: -1115.506 where: short stacking energy: -466.479 Base-Backbone interact. energy: -2.973 local terms energy: -493.135273 where: bonds (distance) C4'-P energy: -85.630 bonds (distance) P-C4' energy: -77.339 flat angles C4'-P-C4' energy: -93.916 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -166.893 Dist. restrs. and SS energy: 32.718 (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: 243 Temperature: 1.000000 Total energy: -1546.521272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.521272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.332848 (E_RNA) where: Base-Base interactions energy: -1099.495 where: short stacking energy: -462.162 Base-Backbone interact. energy: -0.385 local terms energy: -479.452119 where: bonds (distance) C4'-P energy: -73.108 bonds (distance) P-C4' energy: -78.959 flat angles C4'-P-C4' energy: -96.241 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -160.023 Dist. restrs. and SS energy: 32.812 (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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1457.542089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.542089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.408424 (E_RNA) where: Base-Base interactions energy: -1038.341 where: short stacking energy: -428.384 Base-Backbone interact. energy: -1.849 local terms energy: -455.219257 where: bonds (distance) C4'-P energy: -72.731 bonds (distance) P-C4' energy: -83.265 flat angles C4'-P-C4' energy: -95.288 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -135.599 Dist. restrs. and SS energy: 37.866 (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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1421.773582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.773582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.545014 (E_RNA) where: Base-Base interactions energy: -1021.122 where: short stacking energy: -407.396 Base-Backbone interact. energy: -0.084 local terms energy: -439.338151 where: bonds (distance) C4'-P energy: -86.141 bonds (distance) P-C4' energy: -68.638 flat angles C4'-P-C4' energy: -93.505 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -138.182 Dist. restrs. and SS energy: 38.771 (S_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: 243 Temperature: 1.150000 Total energy: -1383.808629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.808629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.914024 (E_RNA) where: Base-Base interactions energy: -1001.267 where: short stacking energy: -418.803 Base-Backbone interact. energy: 2.853 local terms energy: -422.499996 where: bonds (distance) C4'-P energy: -75.188 bonds (distance) P-C4' energy: -69.082 flat angles C4'-P-C4' energy: -95.660 flat angles P-C4'-P energy: -47.056 tors. eta vs tors. theta energy: -135.514 Dist. restrs. and SS energy: 37.105 (S_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: -1354.052953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.052953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.146596 (E_RNA) where: Base-Base interactions energy: -957.470 where: short stacking energy: -377.706 Base-Backbone interact. energy: -3.064 local terms energy: -428.611843 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -72.265 flat angles C4'-P-C4' energy: -80.353 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -136.640 Dist. restrs. and SS energy: 35.094 (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: 243 Temperature: 1.250000 Total energy: -1209.460366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.460366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.091559 (E_RNA) where: Base-Base interactions energy: -867.758 where: short stacking energy: -357.363 Base-Backbone interact. energy: -1.940 local terms energy: -386.393065 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -119.967 Dist. restrs. and SS energy: 46.631 (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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1165.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.590961 (E_RNA) where: Base-Base interactions energy: -821.129 where: short stacking energy: -311.279 Base-Backbone interact. energy: -2.609 local terms energy: -384.851988 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -106.850 Dist. restrs. and SS energy: 42.758 (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: 243 Temperature: 1.350000 Total energy: -1116.387514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.387514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.364488 (E_RNA) where: Base-Base interactions energy: -833.094 where: short stacking energy: -334.936 Base-Backbone interact. energy: -1.279 local terms energy: -335.991746 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -96.769 Dist. restrs. and SS energy: 53.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1653.481233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.481233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.881116 (E_RNA) where: Base-Base interactions energy: -1167.115 where: short stacking energy: -482.269 Base-Backbone interact. energy: -0.755 local terms energy: -527.011339 where: bonds (distance) C4'-P energy: -89.863 bonds (distance) P-C4' energy: -98.476 flat angles C4'-P-C4' energy: -101.942 flat angles P-C4'-P energy: -71.864 tors. eta vs tors. theta energy: -164.866 Dist. restrs. and SS energy: 41.400 (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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1574.184061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.184061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.699897 (E_RNA) where: Base-Base interactions energy: -1109.481 where: short stacking energy: -477.039 Base-Backbone interact. energy: -0.976 local terms energy: -492.243169 where: bonds (distance) C4'-P energy: -89.323 bonds (distance) P-C4' energy: -79.155 flat angles C4'-P-C4' energy: -102.077 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -157.216 Dist. restrs. and SS energy: 28.516 (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: 244 Temperature: 1.000000 Total energy: -1555.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.252993 (E_RNA) where: Base-Base interactions energy: -1097.520 where: short stacking energy: -452.636 Base-Backbone interact. energy: -1.227 local terms energy: -489.506400 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -91.930 flat angles C4'-P-C4' energy: -93.444 flat angles P-C4'-P energy: -73.746 tors. eta vs tors. theta energy: -158.774 Dist. restrs. and SS energy: 33.209 (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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1474.849210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.555047 (E_RNA) where: Base-Base interactions energy: -1040.297 where: short stacking energy: -421.701 Base-Backbone interact. energy: -2.752 local terms energy: -471.506743 where: bonds (distance) C4'-P energy: -89.498 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -70.617 tors. eta vs tors. theta energy: -136.992 Dist. restrs. and SS energy: 39.706 (S_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: 244 Temperature: 1.100000 Total energy: -1390.406869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.406869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.756396 (E_RNA) where: Base-Base interactions energy: -980.138 where: short stacking energy: -408.084 Base-Backbone interact. energy: -0.763 local terms energy: -438.855122 where: bonds (distance) C4'-P energy: -80.743 bonds (distance) P-C4' energy: -75.115 flat angles C4'-P-C4' energy: -84.968 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -139.335 Dist. restrs. and SS energy: 29.350 (S_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: 244 Temperature: 1.150000 Total energy: -1364.207678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.207678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.033111 (E_RNA) where: Base-Base interactions energy: -973.967 where: short stacking energy: -388.249 Base-Backbone interact. energy: 0.220 local terms energy: -427.285844 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -86.991 flat angles C4'-P-C4' energy: -85.246 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -128.098 Dist. restrs. and SS energy: 36.825 (S_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: -1364.282918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.282918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.416169 (E_RNA) where: Base-Base interactions energy: -980.703 where: short stacking energy: -399.991 Base-Backbone interact. energy: 3.380 local terms energy: -419.093023 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -140.933 Dist. restrs. and SS energy: 32.133 (S_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: -1272.655741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.655741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.368399 (E_RNA) where: Base-Base interactions energy: -879.530 where: short stacking energy: -355.693 Base-Backbone interact. energy: -1.468 local terms energy: -428.369681 where: bonds (distance) C4'-P energy: -70.739 bonds (distance) P-C4' energy: -86.794 flat angles C4'-P-C4' energy: -91.427 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -129.145 Dist. restrs. and SS energy: 36.713 (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: 244 Temperature: 1.300000 Total energy: -1163.096906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.096906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.671599 (E_RNA) where: Base-Base interactions energy: -833.671 where: short stacking energy: -326.501 Base-Backbone interact. energy: 1.252 local terms energy: -376.253193 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -104.869 Dist. restrs. and SS energy: 45.575 (S_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: 244 Temperature: 1.350000 Total energy: -1189.027659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.027659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.175338 (E_RNA) where: Base-Base interactions energy: -848.441 where: short stacking energy: -353.331 Base-Backbone interact. energy: 1.730 local terms energy: -381.464696 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -76.020 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -118.967 Dist. restrs. and SS energy: 39.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1645.229599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.229599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.338544 (E_RNA) where: Base-Base interactions energy: -1146.536 where: short stacking energy: -483.671 Base-Backbone interact. energy: 1.882 local terms energy: -542.684544 where: bonds (distance) C4'-P energy: -95.218 bonds (distance) P-C4' energy: -96.156 flat angles C4'-P-C4' energy: -112.698 flat angles P-C4'-P energy: -72.995 tors. eta vs tors. theta energy: -165.617 Dist. restrs. and SS energy: 42.109 (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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1592.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.651171 (E_RNA) where: Base-Base interactions energy: -1118.439 where: short stacking energy: -477.309 Base-Backbone interact. energy: -2.493 local terms energy: -501.719093 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -86.566 flat angles C4'-P-C4' energy: -101.671 flat angles P-C4'-P energy: -71.745 tors. eta vs tors. theta energy: -157.531 Dist. restrs. and SS energy: 30.513 (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: 245 Temperature: 1.000000 Total energy: -1563.120808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.120808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.802239 (E_RNA) where: Base-Base interactions energy: -1108.862 where: short stacking energy: -472.805 Base-Backbone interact. energy: 0.224 local terms energy: -487.163825 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -84.952 flat angles C4'-P-C4' energy: -90.913 flat angles P-C4'-P energy: -74.038 tors. eta vs tors. theta energy: -159.192 Dist. restrs. and SS energy: 32.681 (S_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: 245 Temperature: 1.050000 Total energy: -1480.903930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.903930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.660366 (E_RNA) where: Base-Base interactions energy: -1042.290 where: short stacking energy: -423.784 Base-Backbone interact. energy: -2.980 local terms energy: -476.390287 where: bonds (distance) C4'-P energy: -75.333 bonds (distance) P-C4' energy: -87.036 flat angles C4'-P-C4' energy: -106.897 flat angles P-C4'-P energy: -63.227 tors. eta vs tors. theta energy: -143.897 Dist. restrs. and SS energy: 40.756 (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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1428.605041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.605041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.232891 (E_RNA) where: Base-Base interactions energy: -1006.433 where: short stacking energy: -436.147 Base-Backbone interact. energy: -3.605 local terms energy: -451.195122 where: bonds (distance) C4'-P energy: -77.449 bonds (distance) P-C4' energy: -77.251 flat angles C4'-P-C4' energy: -96.914 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -142.226 Dist. restrs. and SS energy: 32.628 (S_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: 245 Temperature: 1.150000 Total energy: -1407.560937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.560937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.626178 (E_RNA) where: Base-Base interactions energy: -1018.181 where: short stacking energy: -405.606 Base-Backbone interact. energy: -1.476 local terms energy: -420.969224 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -93.393 flat angles P-C4'-P energy: -64.513 tors. eta vs tors. theta energy: -136.932 Dist. restrs. and SS energy: 33.065 (S_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: -1334.881506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.881506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.236056 (E_RNA) where: Base-Base interactions energy: -970.377 where: short stacking energy: -387.947 Base-Backbone interact. energy: 0.310 local terms energy: -404.168330 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -80.430 flat angles C4'-P-C4' energy: -91.337 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -130.396 Dist. restrs. and SS energy: 39.355 (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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1289.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.074383 (E_RNA) where: Base-Base interactions energy: -919.928 where: short stacking energy: -374.143 Base-Backbone interact. energy: 3.338 local terms energy: -411.485289 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -77.418 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 38.922 (S_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: -1182.282863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.282863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.081572 (E_RNA) where: Base-Base interactions energy: -845.029 where: short stacking energy: -344.837 Base-Backbone interact. energy: -2.072 local terms energy: -371.980608 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -71.959 flat angles C4'-P-C4' energy: -78.774 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -120.612 Dist. restrs. and SS energy: 36.799 (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: 245 Temperature: 1.350000 Total energy: -1093.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.789596 (E_RNA) where: Base-Base interactions energy: -780.253 where: short stacking energy: -328.379 Base-Backbone interact. energy: -0.765 local terms energy: -358.771851 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -105.054 Dist. restrs. and SS energy: 46.179 (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: 246 Temperature: 0.900000 Total energy: -1629.805054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.805054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.017290 (E_RNA) where: Base-Base interactions energy: -1153.801 where: short stacking energy: -489.265 Base-Backbone interact. energy: -1.376 local terms energy: -521.839972 where: bonds (distance) C4'-P energy: -88.168 bonds (distance) P-C4' energy: -87.565 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -71.692 tors. eta vs tors. theta energy: -164.753 Dist. restrs. and SS energy: 47.212 (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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1577.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.154789 (E_RNA) where: Base-Base interactions energy: -1100.225 where: short stacking energy: -456.790 Base-Backbone interact. energy: -2.030 local terms energy: -509.899410 where: bonds (distance) C4'-P energy: -90.967 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -110.176 flat angles P-C4'-P energy: -65.958 tors. eta vs tors. theta energy: -154.356 Dist. restrs. and SS energy: 34.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1529.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.263729 (E_RNA) where: Base-Base interactions energy: -1105.305 where: short stacking energy: -460.864 Base-Backbone interact. energy: -0.907 local terms energy: -457.051414 where: bonds (distance) C4'-P energy: -88.051 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -91.902 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -155.332 Dist. restrs. and SS energy: 33.571 (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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1490.989902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.989902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.942214 (E_RNA) where: Base-Base interactions energy: -1062.094 where: short stacking energy: -435.582 Base-Backbone interact. energy: -0.680 local terms energy: -471.168258 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -94.708 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -145.607 Dist. restrs. and SS energy: 42.952 (S_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: -1381.385083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.385083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.031994 (E_RNA) where: Base-Base interactions energy: -981.639 where: short stacking energy: -404.912 Base-Backbone interact. energy: -2.104 local terms energy: -431.288945 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -90.002 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -138.885 Dist. restrs. and SS energy: 33.647 (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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1386.685201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.685201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.372977 (E_RNA) where: Base-Base interactions energy: -973.459 where: short stacking energy: -396.141 Base-Backbone interact. energy: -1.334 local terms energy: -446.580185 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -88.049 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -135.088 Dist. restrs. and SS energy: 34.688 (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: 246 Temperature: 1.200000 Total energy: -1334.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.122590 (E_RNA) where: Base-Base interactions energy: -957.823 where: short stacking energy: -386.032 Base-Backbone interact. energy: -1.342 local terms energy: -424.957300 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -88.813 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -124.533 Dist. restrs. and SS energy: 50.122 (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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1250.373486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.579929 (E_RNA) where: Base-Base interactions energy: -891.305 where: short stacking energy: -365.219 Base-Backbone interact. energy: -0.771 local terms energy: -396.504060 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -93.263 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -120.646 Dist. restrs. and SS energy: 38.206 (S_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: 246 Temperature: 1.300000 Total energy: -1125.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.662899 (E_RNA) where: Base-Base interactions energy: -799.397 where: short stacking energy: -331.926 Base-Backbone interact. energy: -0.001 local terms energy: -371.264830 where: bonds (distance) C4'-P energy: -75.091 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -114.843 Dist. restrs. and SS energy: 45.042 (S_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: 246 Temperature: 1.350000 Total energy: -995.126890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.126890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.225995 (E_RNA) where: Base-Base interactions energy: -673.324 where: short stacking energy: -297.850 Base-Backbone interact. energy: -0.401 local terms energy: -362.501070 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -102.904 Dist. restrs. and SS energy: 41.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1641.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.963259 (E_RNA) where: Base-Base interactions energy: -1162.982 where: short stacking energy: -499.359 Base-Backbone interact. energy: 0.475 local terms energy: -521.455672 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -96.387 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -68.102 tors. eta vs tors. theta energy: -169.247 Dist. restrs. and SS energy: 42.197 (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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1608.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.991333 (E_RNA) where: Base-Base interactions energy: -1139.396 where: short stacking energy: -470.545 Base-Backbone interact. energy: 2.120 local terms energy: -503.715332 where: bonds (distance) C4'-P energy: -84.691 bonds (distance) P-C4' energy: -99.292 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -161.241 Dist. restrs. and SS energy: 32.663 (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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1528.677880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.677880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.411330 (E_RNA) where: Base-Base interactions energy: -1074.288 where: short stacking energy: -455.389 Base-Backbone interact. energy: -0.964 local terms energy: -485.159549 where: bonds (distance) C4'-P energy: -80.376 bonds (distance) P-C4' energy: -83.720 flat angles C4'-P-C4' energy: -99.900 flat angles P-C4'-P energy: -67.662 tors. eta vs tors. theta energy: -153.502 Dist. restrs. and SS energy: 31.733 (S_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: 247 Temperature: 1.050000 Total energy: -1520.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.472041 (E_RNA) where: Base-Base interactions energy: -1091.275 where: short stacking energy: -456.369 Base-Backbone interact. energy: -3.335 local terms energy: -467.862099 where: bonds (distance) C4'-P energy: -81.262 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -98.478 flat angles P-C4'-P energy: -66.370 tors. eta vs tors. theta energy: -140.255 Dist. restrs. and SS energy: 41.478 (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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1409.054373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.054373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.207336 (E_RNA) where: Base-Base interactions energy: -993.062 where: short stacking energy: -415.401 Base-Backbone interact. energy: -1.669 local terms energy: -450.476297 where: bonds (distance) C4'-P energy: -87.651 bonds (distance) P-C4' energy: -83.255 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -132.984 Dist. restrs. and SS energy: 36.153 (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: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1400.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.687337 (E_RNA) where: Base-Base interactions energy: -997.632 where: short stacking energy: -414.129 Base-Backbone interact. energy: 0.711 local terms energy: -446.765998 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -74.333 flat angles C4'-P-C4' energy: -95.686 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -136.274 Dist. restrs. and SS energy: 43.183 (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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1344.314737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.314737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.651183 (E_RNA) where: Base-Base interactions energy: -947.538 where: short stacking energy: -380.434 Base-Backbone interact. energy: 3.068 local terms energy: -434.181519 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -88.267 flat angles C4'-P-C4' energy: -85.303 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -131.351 Dist. restrs. and SS energy: 34.336 (S_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: 247 Temperature: 1.250000 Total energy: -1211.970397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.970397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.052335 (E_RNA) where: Base-Base interactions energy: -845.067 where: short stacking energy: -332.982 Base-Backbone interact. energy: 3.850 local terms energy: -403.835148 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -88.123 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -120.142 Dist. restrs. and SS energy: 33.082 (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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1126.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.005898 (E_RNA) where: Base-Base interactions energy: -795.107 where: short stacking energy: -320.576 Base-Backbone interact. energy: -4.016 local terms energy: -377.882742 where: bonds (distance) C4'-P energy: -75.613 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -86.523 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -106.405 Dist. restrs. and SS energy: 50.890 (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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -981.269535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.269535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.500292 (E_RNA) where: Base-Base interactions energy: -669.140 where: short stacking energy: -262.102 Base-Backbone interact. energy: -1.260 local terms energy: -353.099491 where: bonds (distance) C4'-P energy: -79.978 bonds (distance) P-C4' energy: -72.067 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: 42.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1646.197019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.197019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.223960 (E_RNA) where: Base-Base interactions energy: -1168.333 where: short stacking energy: -478.600 Base-Backbone interact. energy: -1.306 local terms energy: -523.585604 where: bonds (distance) C4'-P energy: -91.558 bonds (distance) P-C4' energy: -85.506 flat angles C4'-P-C4' energy: -106.066 flat angles P-C4'-P energy: -77.915 tors. eta vs tors. theta energy: -162.541 Dist. restrs. and SS energy: 47.027 (S_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: 248 Temperature: 0.950000 Total energy: -1590.332238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.332238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.043075 (E_RNA) where: Base-Base interactions energy: -1115.436 where: short stacking energy: -467.823 Base-Backbone interact. energy: -0.711 local terms energy: -505.896527 where: bonds (distance) C4'-P energy: -94.090 bonds (distance) P-C4' energy: -86.143 flat angles C4'-P-C4' energy: -100.365 flat angles P-C4'-P energy: -64.399 tors. eta vs tors. theta energy: -160.899 Dist. restrs. and SS energy: 31.711 (S_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: 248 Temperature: 1.000000 Total energy: -1519.120558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.120558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.946552 (E_RNA) where: Base-Base interactions energy: -1053.831 where: short stacking energy: -426.126 Base-Backbone interact. energy: 1.162 local terms energy: -496.277979 where: bonds (distance) C4'-P energy: -89.019 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -99.688 flat angles P-C4'-P energy: -70.805 tors. eta vs tors. theta energy: -151.519 Dist. restrs. and SS energy: 29.826 (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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1465.156609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.847176 (E_RNA) where: Base-Base interactions energy: -1045.199 where: short stacking energy: -430.619 Base-Backbone interact. energy: -3.909 local terms energy: -456.739101 where: bonds (distance) C4'-P energy: -74.893 bonds (distance) P-C4' energy: -81.291 flat angles C4'-P-C4' energy: -97.827 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -146.849 Dist. restrs. and SS energy: 40.691 (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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1441.669478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.341948 (E_RNA) where: Base-Base interactions energy: -1031.740 where: short stacking energy: -431.418 Base-Backbone interact. energy: -0.781 local terms energy: -447.820660 where: bonds (distance) C4'-P energy: -88.552 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -136.730 Dist. restrs. and SS energy: 38.672 (S_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: 248 Temperature: 1.150000 Total energy: -1362.831483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.831483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.870170 (E_RNA) where: Base-Base interactions energy: -945.673 where: short stacking energy: -383.413 Base-Backbone interact. energy: -1.016 local terms energy: -459.181138 where: bonds (distance) C4'-P energy: -85.444 bonds (distance) P-C4' energy: -93.272 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -127.643 Dist. restrs. and SS energy: 43.039 (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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1344.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.120215 (E_RNA) where: Base-Base interactions energy: -943.389 where: short stacking energy: -400.005 Base-Backbone interact. energy: -2.764 local terms energy: -432.967280 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -88.838 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -135.516 Dist. restrs. and SS energy: 34.386 (S_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: 248 Temperature: 1.250000 Total energy: -1306.263704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.263704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.976625 (E_RNA) where: Base-Base interactions energy: -915.836 where: short stacking energy: -392.922 Base-Backbone interact. energy: -0.718 local terms energy: -430.423014 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -88.055 flat angles P-C4'-P energy: -61.267 tors. eta vs tors. theta energy: -131.755 Dist. restrs. and SS energy: 40.713 (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: 248 Temperature: 1.300000 Total energy: -1076.031886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.031886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.681581 (E_RNA) where: Base-Base interactions energy: -743.113 where: short stacking energy: -319.237 Base-Backbone interact. energy: -0.655 local terms energy: -385.914189 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -63.747 flat angles C4'-P-C4' energy: -88.683 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 53.650 (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: 248 Temperature: 1.350000 Total energy: -975.894440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.894440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.010534 (E_RNA) where: Base-Base interactions energy: -680.634 where: short stacking energy: -271.582 Base-Backbone interact. energy: 0.911 local terms energy: -337.287143 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: 41.116 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1640.101844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.101844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.480234 (E_RNA) where: Base-Base interactions energy: -1176.429 where: short stacking energy: -493.844 Base-Backbone interact. energy: 2.890 local terms energy: -512.940622 where: bonds (distance) C4'-P energy: -85.758 bonds (distance) P-C4' energy: -91.465 flat angles C4'-P-C4' energy: -106.799 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -163.331 Dist. restrs. and SS energy: 46.378 (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: 249 Temperature: 0.950000 Total energy: -1598.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.382485 (E_RNA) where: Base-Base interactions energy: -1115.586 where: short stacking energy: -467.116 Base-Backbone interact. energy: -0.394 local terms energy: -513.402673 where: bonds (distance) C4'-P energy: -80.017 bonds (distance) P-C4' energy: -93.768 flat angles C4'-P-C4' energy: -112.452 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -158.028 Dist. restrs. and SS energy: 31.108 (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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1525.557126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.557126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.493988 (E_RNA) where: Base-Base interactions energy: -1067.049 where: short stacking energy: -453.035 Base-Backbone interact. energy: 2.443 local terms energy: -495.887713 where: bonds (distance) C4'-P energy: -94.296 bonds (distance) P-C4' energy: -73.741 flat angles C4'-P-C4' energy: -103.340 flat angles P-C4'-P energy: -67.781 tors. eta vs tors. theta energy: -156.729 Dist. restrs. and SS energy: 34.937 (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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1512.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.367651 (E_RNA) where: Base-Base interactions energy: -1080.863 where: short stacking energy: -447.037 Base-Backbone interact. energy: -1.280 local terms energy: -469.224988 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -80.827 flat angles C4'-P-C4' energy: -98.534 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -149.321 Dist. restrs. and SS energy: 38.410 (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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1449.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.022289 (E_RNA) where: Base-Base interactions energy: -1020.802 where: short stacking energy: -436.712 Base-Backbone interact. energy: 1.907 local terms energy: -470.126920 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -83.363 flat angles C4'-P-C4' energy: -96.007 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -146.958 Dist. restrs. and SS energy: 39.926 (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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1391.405065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.405065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.611512 (E_RNA) where: Base-Base interactions energy: -971.698 where: short stacking energy: -403.671 Base-Backbone interact. energy: 5.410 local terms energy: -459.323359 where: bonds (distance) C4'-P energy: -72.896 bonds (distance) P-C4' energy: -92.936 flat angles C4'-P-C4' energy: -90.875 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -141.099 Dist. restrs. and SS energy: 34.206 (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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1320.441056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.441056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.682194 (E_RNA) where: Base-Base interactions energy: -941.927 where: short stacking energy: -391.712 Base-Backbone interact. energy: -0.093 local terms energy: -416.661848 where: bonds (distance) C4'-P energy: -72.128 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -96.269 flat angles P-C4'-P energy: -54.637 tors. eta vs tors. theta energy: -127.988 Dist. restrs. and SS energy: 38.241 (S_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: 249 Temperature: 1.250000 Total energy: -1306.069181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.069181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.557041 (E_RNA) where: Base-Base interactions energy: -926.451 where: short stacking energy: -379.795 Base-Backbone interact. energy: 5.455 local terms energy: -429.560861 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -87.410 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -129.952 Dist. restrs. and SS energy: 44.488 (S_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: 249 Temperature: 1.300000 Total energy: -1087.604640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.604640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.795480 (E_RNA) where: Base-Base interactions energy: -778.472 where: short stacking energy: -320.859 Base-Backbone interact. energy: 1.559 local terms energy: -351.881734 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -101.169 Dist. restrs. and SS energy: 41.191 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1036.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.710189 (E_RNA) where: Base-Base interactions energy: -734.292 where: short stacking energy: -323.389 Base-Backbone interact. energy: -1.615 local terms energy: -349.803412 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -67.089 flat angles P-C4'-P energy: -52.602 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 48.797 (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: 250 Temperature: 0.900000 Total energy: -1636.180681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.378570 (E_RNA) where: Base-Base interactions energy: -1154.157 where: short stacking energy: -501.170 Base-Backbone interact. energy: -1.077 local terms energy: -530.144699 where: bonds (distance) C4'-P energy: -88.338 bonds (distance) P-C4' energy: -89.510 flat angles C4'-P-C4' energy: -111.248 flat angles P-C4'-P energy: -77.234 tors. eta vs tors. theta energy: -163.816 Dist. restrs. and SS energy: 49.198 (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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1572.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.795579 (E_RNA) where: Base-Base interactions energy: -1110.706 where: short stacking energy: -466.867 Base-Backbone interact. energy: -0.290 local terms energy: -492.800414 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -96.020 flat angles C4'-P-C4' energy: -94.508 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -159.174 Dist. restrs. and SS energy: 31.116 (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: 250 Temperature: 1.000000 Total energy: -1551.609357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.609357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.212438 (E_RNA) where: Base-Base interactions energy: -1090.252 where: short stacking energy: -460.381 Base-Backbone interact. energy: 0.275 local terms energy: -496.235835 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -93.204 flat angles C4'-P-C4' energy: -106.625 flat angles P-C4'-P energy: -71.638 tors. eta vs tors. theta energy: -150.516 Dist. restrs. and SS energy: 34.603 (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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1485.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.078514 (E_RNA) where: Base-Base interactions energy: -1077.381 where: short stacking energy: -446.918 Base-Backbone interact. energy: -3.053 local terms energy: -445.644295 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -99.233 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -151.401 Dist. restrs. and SS energy: 40.701 (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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1425.828779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.828779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.426443 (E_RNA) where: Base-Base interactions energy: -1013.643 where: short stacking energy: -412.673 Base-Backbone interact. energy: -0.979 local terms energy: -446.805083 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -91.636 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -63.286 tors. eta vs tors. theta energy: -135.026 Dist. restrs. and SS energy: 35.598 (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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1382.676225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.676225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.659003 (E_RNA) where: Base-Base interactions energy: -983.109 where: short stacking energy: -404.233 Base-Backbone interact. energy: -0.390 local terms energy: -434.160010 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -84.456 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -59.348 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 34.983 (S_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: 250 Temperature: 1.200000 Total energy: -1373.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.054901 (E_RNA) where: Base-Base interactions energy: -952.515 where: short stacking energy: -377.974 Base-Backbone interact. energy: -0.983 local terms energy: -456.557306 where: bonds (distance) C4'-P energy: -90.465 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -65.828 tors. eta vs tors. theta energy: -138.201 Dist. restrs. and SS energy: 36.059 (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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1319.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.453473 (E_RNA) where: Base-Base interactions energy: -950.758 where: short stacking energy: -402.289 Base-Backbone interact. energy: -0.692 local terms energy: -413.003802 where: bonds (distance) C4'-P energy: -65.052 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -91.811 flat angles P-C4'-P energy: -58.319 tors. eta vs tors. theta energy: -139.470 Dist. restrs. and SS energy: 45.343 (S_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: -1130.800380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.800380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.116649 (E_RNA) where: Base-Base interactions energy: -795.704 where: short stacking energy: -312.225 Base-Backbone interact. energy: 1.365 local terms energy: -380.777087 where: bonds (distance) C4'-P energy: -74.226 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -96.990 Dist. restrs. and SS energy: 44.316 (S_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: 250 Temperature: 1.350000 Total energy: -1055.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.457987 (E_RNA) where: Base-Base interactions energy: -750.695 where: short stacking energy: -304.374 Base-Backbone interact. energy: 0.774 local terms energy: -353.536459 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -72.629 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -104.714 Dist. restrs. and SS energy: 47.631 (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: 251 Temperature: 0.900000 Total energy: -1635.013344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.013344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.282035 (E_RNA) where: Base-Base interactions energy: -1149.314 where: short stacking energy: -482.556 Base-Backbone interact. energy: 0.358 local terms energy: -536.326317 where: bonds (distance) C4'-P energy: -95.153 bonds (distance) P-C4' energy: -93.027 flat angles C4'-P-C4' energy: -107.295 flat angles P-C4'-P energy: -77.895 tors. eta vs tors. theta energy: -162.957 Dist. restrs. and SS energy: 50.269 (S_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: 251 Temperature: 0.950000 Total energy: -1575.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.324385 (E_RNA) where: Base-Base interactions energy: -1094.385 where: short stacking energy: -446.892 Base-Backbone interact. energy: -1.470 local terms energy: -509.469792 where: bonds (distance) C4'-P energy: -76.644 bonds (distance) P-C4' energy: -98.341 flat angles C4'-P-C4' energy: -103.078 flat angles P-C4'-P energy: -73.918 tors. eta vs tors. theta energy: -157.490 Dist. restrs. and SS energy: 30.111 (S_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: 251 Temperature: 1.000000 Total energy: -1532.783608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.783608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.854671 (E_RNA) where: Base-Base interactions energy: -1078.888 where: short stacking energy: -473.246 Base-Backbone interact. energy: 3.328 local terms energy: -490.294411 where: bonds (distance) C4'-P energy: -79.706 bonds (distance) P-C4' energy: -81.416 flat angles C4'-P-C4' energy: -105.659 flat angles P-C4'-P energy: -70.280 tors. eta vs tors. theta energy: -153.234 Dist. restrs. and SS energy: 33.071 (S_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: 251 Temperature: 1.050000 Total energy: -1496.637476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.637476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.541189 (E_RNA) where: Base-Base interactions energy: -1053.624 where: short stacking energy: -428.051 Base-Backbone interact. energy: -3.597 local terms energy: -479.320883 where: bonds (distance) C4'-P energy: -79.787 bonds (distance) P-C4' energy: -84.706 flat angles C4'-P-C4' energy: -100.609 flat angles P-C4'-P energy: -67.895 tors. eta vs tors. theta energy: -146.324 Dist. restrs. and SS energy: 39.904 (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: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1417.162506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.162506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.849533 (E_RNA) where: Base-Base interactions energy: -998.565 where: short stacking energy: -414.426 Base-Backbone interact. energy: -0.161 local terms energy: -452.123219 where: bonds (distance) C4'-P energy: -83.201 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -92.090 flat angles P-C4'-P energy: -71.830 tors. eta vs tors. theta energy: -134.649 Dist. restrs. and SS energy: 33.687 (S_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: 251 Temperature: 1.150000 Total energy: -1385.863101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.863101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.893456 (E_RNA) where: Base-Base interactions energy: -994.791 where: short stacking energy: -412.672 Base-Backbone interact. energy: 0.376 local terms energy: -429.477942 where: bonds (distance) C4'-P energy: -66.169 bonds (distance) P-C4' energy: -89.569 flat angles C4'-P-C4' energy: -99.917 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -133.061 Dist. restrs. and SS energy: 38.030 (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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1373.079695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.079695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.973865 (E_RNA) where: Base-Base interactions energy: -972.135 where: short stacking energy: -385.086 Base-Backbone interact. energy: -0.479 local terms energy: -436.359701 where: bonds (distance) C4'-P energy: -85.877 bonds (distance) P-C4' energy: -72.444 flat angles C4'-P-C4' energy: -87.707 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -127.860 Dist. restrs. and SS energy: 35.894 (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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1345.545439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.545439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.832551 (E_RNA) where: Base-Base interactions energy: -978.099 where: short stacking energy: -391.833 Base-Backbone interact. energy: -0.242 local terms energy: -407.491319 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -99.794 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -133.091 Dist. restrs. and SS energy: 40.287 (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: 251 Temperature: 1.300000 Total energy: -1093.684718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.684718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.809435 (E_RNA) where: Base-Base interactions energy: -800.551 where: short stacking energy: -305.501 Base-Backbone interact. energy: 2.475 local terms energy: -342.733459 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -82.031 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: 47.125 (S_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: 251 Temperature: 1.350000 Total energy: -986.660451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.660451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.692709 (E_RNA) where: Base-Base interactions energy: -675.234 where: short stacking energy: -277.791 Base-Backbone interact. energy: -1.175 local terms energy: -357.283800 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 47.032 (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: 252 Temperature: 0.900000 Total energy: -1646.632829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.632829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.229280 (E_RNA) where: Base-Base interactions energy: -1172.531 where: short stacking energy: -492.250 Base-Backbone interact. energy: -3.126 local terms energy: -517.572795 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -110.681 flat angles P-C4'-P energy: -73.827 tors. eta vs tors. theta energy: -163.176 Dist. restrs. and SS energy: 46.596 (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: 252 Temperature: 0.950000 Total energy: -1553.210983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.210983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.705126 (E_RNA) where: Base-Base interactions energy: -1099.589 where: short stacking energy: -472.581 Base-Backbone interact. energy: -1.654 local terms energy: -490.462255 where: bonds (distance) C4'-P energy: -84.207 bonds (distance) P-C4' energy: -85.499 flat angles C4'-P-C4' energy: -94.105 flat angles P-C4'-P energy: -68.192 tors. eta vs tors. theta energy: -158.460 Dist. restrs. and SS energy: 38.494 (S_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: 252 Temperature: 1.000000 Total energy: -1529.554436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.554436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.466853 (E_RNA) where: Base-Base interactions energy: -1083.895 where: short stacking energy: -446.316 Base-Backbone interact. energy: 2.508 local terms energy: -490.079919 where: bonds (distance) C4'-P energy: -90.902 bonds (distance) P-C4' energy: -91.061 flat angles C4'-P-C4' energy: -91.099 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -146.101 Dist. restrs. and SS energy: 41.912 (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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1487.745123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.745123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.583570 (E_RNA) where: Base-Base interactions energy: -1042.607 where: short stacking energy: -444.102 Base-Backbone interact. energy: -1.617 local terms energy: -477.359872 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -106.919 flat angles P-C4'-P energy: -73.395 tors. eta vs tors. theta energy: -151.451 Dist. restrs. and SS energy: 33.838 (S_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: 252 Temperature: 1.100000 Total energy: -1400.433161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.433161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.474032 (E_RNA) where: Base-Base interactions energy: -994.496 where: short stacking energy: -411.909 Base-Backbone interact. energy: -1.252 local terms energy: -437.725737 where: bonds (distance) C4'-P energy: -79.544 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -92.997 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -139.750 Dist. restrs. and SS energy: 33.041 (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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1393.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.662655 (E_RNA) where: Base-Base interactions energy: -1001.866 where: short stacking energy: -416.512 Base-Backbone interact. energy: 0.154 local terms energy: -424.951137 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -85.628 flat angles C4'-P-C4' energy: -93.313 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -135.742 Dist. restrs. and SS energy: 33.639 (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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1381.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.870426 (E_RNA) where: Base-Base interactions energy: -996.845 where: short stacking energy: -412.578 Base-Backbone interact. energy: -1.123 local terms energy: -427.902119 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -91.400 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -142.495 Dist. restrs. and SS energy: 43.991 (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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1296.762246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.762246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.439382 (E_RNA) where: Base-Base interactions energy: -889.563 where: short stacking energy: -366.402 Base-Backbone interact. energy: -0.424 local terms energy: -439.452415 where: bonds (distance) C4'-P energy: -92.562 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -117.099 Dist. restrs. and SS energy: 32.677 (S_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: -1092.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.649598 (E_RNA) where: Base-Base interactions energy: -794.487 where: short stacking energy: -314.877 Base-Backbone interact. energy: 0.645 local terms energy: -346.807883 where: bonds (distance) C4'-P energy: -70.144 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -100.658 Dist. restrs. and SS energy: 48.553 (S_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: 252 Temperature: 1.350000 Total energy: -987.415440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.415440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.834439 (E_RNA) where: Base-Base interactions energy: -683.288 where: short stacking energy: -269.178 Base-Backbone interact. energy: 2.114 local terms energy: -353.660657 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -82.385 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 47.419 (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: 253 Temperature: 0.900000 Total energy: -1643.434969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.434969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.722907 (E_RNA) where: Base-Base interactions energy: -1155.976 where: short stacking energy: -492.370 Base-Backbone interact. energy: -0.120 local terms energy: -531.626955 where: bonds (distance) C4'-P energy: -95.814 bonds (distance) P-C4' energy: -96.364 flat angles C4'-P-C4' energy: -109.177 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -165.952 Dist. restrs. and SS energy: 44.288 (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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1584.659905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.659905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.097222 (E_RNA) where: Base-Base interactions energy: -1112.321 where: short stacking energy: -464.162 Base-Backbone interact. energy: 1.665 local terms energy: -507.440362 where: bonds (distance) C4'-P energy: -71.711 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -109.166 flat angles P-C4'-P energy: -81.017 tors. eta vs tors. theta energy: -154.399 Dist. restrs. and SS energy: 33.437 (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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1529.369704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.434152 (E_RNA) where: Base-Base interactions energy: -1094.145 where: short stacking energy: -447.276 Base-Backbone interact. energy: -1.069 local terms energy: -473.220832 where: bonds (distance) C4'-P energy: -83.382 bonds (distance) P-C4' energy: -81.407 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -151.127 Dist. restrs. and SS energy: 39.064 (S_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: 253 Temperature: 1.050000 Total energy: -1483.863985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.863985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.079052 (E_RNA) where: Base-Base interactions energy: -1044.128 where: short stacking energy: -423.841 Base-Backbone interact. energy: -1.104 local terms energy: -471.847030 where: bonds (distance) C4'-P energy: -73.982 bonds (distance) P-C4' energy: -90.104 flat angles C4'-P-C4' energy: -97.995 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -150.582 Dist. restrs. and SS energy: 33.215 (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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1405.368135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.368135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.408085 (E_RNA) where: Base-Base interactions energy: -1005.290 where: short stacking energy: -417.060 Base-Backbone interact. energy: -1.102 local terms energy: -436.016099 where: bonds (distance) C4'-P energy: -82.645 bonds (distance) P-C4' energy: -71.805 flat angles C4'-P-C4' energy: -92.862 flat angles P-C4'-P energy: -48.409 tors. eta vs tors. theta energy: -140.295 Dist. restrs. and SS energy: 37.040 (S_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: 253 Temperature: 1.150000 Total energy: -1376.178076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.984752 (E_RNA) where: Base-Base interactions energy: -981.803 where: short stacking energy: -403.914 Base-Backbone interact. energy: -0.402 local terms energy: -437.779732 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -88.648 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -133.491 Dist. restrs. and SS energy: 43.807 (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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1396.618245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.618245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.419765 (E_RNA) where: Base-Base interactions energy: -980.322 where: short stacking energy: -412.205 Base-Backbone interact. energy: -0.812 local terms energy: -448.285631 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -90.022 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -142.533 Dist. restrs. and SS energy: 32.802 (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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1284.470668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.470668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.423545 (E_RNA) where: Base-Base interactions energy: -907.677 where: short stacking energy: -387.998 Base-Backbone interact. energy: 0.151 local terms energy: -419.897689 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -58.226 tors. eta vs tors. theta energy: -130.086 Dist. restrs. and SS energy: 42.953 (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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1201.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.319354 (E_RNA) where: Base-Base interactions energy: -849.897 where: short stacking energy: -346.104 Base-Backbone interact. energy: -1.819 local terms energy: -395.603250 where: bonds (distance) C4'-P energy: -73.163 bonds (distance) P-C4' energy: -78.328 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -111.731 Dist. restrs. and SS energy: 45.880 (S_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: 253 Temperature: 1.350000 Total energy: -1010.739501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.739501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.318725 (E_RNA) where: Base-Base interactions energy: -720.321 where: short stacking energy: -293.232 Base-Backbone interact. energy: 1.941 local terms energy: -340.939100 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -81.617 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -80.777 Dist. restrs. and SS energy: 48.579 (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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1633.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.809012 (E_RNA) where: Base-Base interactions energy: -1156.860 where: short stacking energy: -489.018 Base-Backbone interact. energy: 0.315 local terms energy: -521.264042 where: bonds (distance) C4'-P energy: -84.154 bonds (distance) P-C4' energy: -91.298 flat angles C4'-P-C4' energy: -107.282 flat angles P-C4'-P energy: -76.486 tors. eta vs tors. theta energy: -162.044 Dist. restrs. and SS energy: 44.334 (S_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: 254 Temperature: 0.950000 Total energy: -1580.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.975605 (E_RNA) where: Base-Base interactions energy: -1104.316 where: short stacking energy: -470.655 Base-Backbone interact. energy: 1.588 local terms energy: -511.247417 where: bonds (distance) C4'-P energy: -82.608 bonds (distance) P-C4' energy: -90.916 flat angles C4'-P-C4' energy: -106.347 flat angles P-C4'-P energy: -73.853 tors. eta vs tors. theta energy: -157.524 Dist. restrs. and SS energy: 33.342 (S_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: 254 Temperature: 1.000000 Total energy: -1513.826309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.160416 (E_RNA) where: Base-Base interactions energy: -1071.756 where: short stacking energy: -447.915 Base-Backbone interact. energy: 2.543 local terms energy: -485.947723 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -80.019 flat angles C4'-P-C4' energy: -105.584 flat angles P-C4'-P energy: -70.053 tors. eta vs tors. theta energy: -147.412 Dist. restrs. and SS energy: 41.334 (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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1504.237006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.237006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.005434 (E_RNA) where: Base-Base interactions energy: -1048.309 where: short stacking energy: -445.676 Base-Backbone interact. energy: -1.111 local terms energy: -483.585357 where: bonds (distance) C4'-P energy: -88.495 bonds (distance) P-C4' energy: -78.303 flat angles C4'-P-C4' energy: -91.079 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -154.374 Dist. restrs. and SS energy: 28.768 (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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1425.279539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.279539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.593447 (E_RNA) where: Base-Base interactions energy: -997.489 where: short stacking energy: -427.507 Base-Backbone interact. energy: -1.126 local terms energy: -458.978838 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -145.730 Dist. restrs. and SS energy: 32.314 (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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1378.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.002200 (E_RNA) where: Base-Base interactions energy: -995.724 where: short stacking energy: -415.325 Base-Backbone interact. energy: 0.350 local terms energy: -434.627958 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -87.634 flat angles C4'-P-C4' energy: -89.247 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -141.188 Dist. restrs. and SS energy: 51.020 (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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1355.929391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.929391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.204719 (E_RNA) where: Base-Base interactions energy: -948.565 where: short stacking energy: -406.364 Base-Backbone interact. energy: -1.291 local terms energy: -440.348750 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -85.664 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -138.327 Dist. restrs. and SS energy: 34.275 (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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1252.379825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.379825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.595463 (E_RNA) where: Base-Base interactions energy: -877.221 where: short stacking energy: -362.005 Base-Backbone interact. energy: 4.448 local terms energy: -420.822363 where: bonds (distance) C4'-P energy: -80.638 bonds (distance) P-C4' energy: -78.941 flat angles C4'-P-C4' energy: -87.446 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -130.726 Dist. restrs. and SS energy: 41.216 (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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1148.334960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.334960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.230008 (E_RNA) where: Base-Base interactions energy: -818.149 where: short stacking energy: -317.112 Base-Backbone interact. energy: -0.201 local terms energy: -379.879426 where: bonds (distance) C4'-P energy: -84.578 bonds (distance) P-C4' energy: -77.625 flat angles C4'-P-C4' energy: -66.326 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -105.203 Dist. restrs. and SS energy: 49.895 (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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1023.617460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.617460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.213984 (E_RNA) where: Base-Base interactions energy: -701.291 where: short stacking energy: -290.032 Base-Backbone interact. energy: 0.569 local terms energy: -356.491896 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -69.559 flat angles C4'-P-C4' energy: -82.742 flat angles P-C4'-P energy: -51.367 tors. eta vs tors. theta energy: -99.857 Dist. restrs. and SS energy: 33.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1628.077521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.077521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.109732 (E_RNA) where: Base-Base interactions energy: -1174.570 where: short stacking energy: -483.340 Base-Backbone interact. energy: 0.037 local terms energy: -500.576349 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -83.489 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -156.829 Dist. restrs. and SS energy: 47.032 (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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1585.218599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.218599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.631880 (E_RNA) where: Base-Base interactions energy: -1110.179 where: short stacking energy: -474.143 Base-Backbone interact. energy: -1.841 local terms energy: -501.612102 where: bonds (distance) C4'-P energy: -85.590 bonds (distance) P-C4' energy: -89.907 flat angles C4'-P-C4' energy: -105.281 flat angles P-C4'-P energy: -63.340 tors. eta vs tors. theta energy: -157.494 Dist. restrs. and SS energy: 28.413 (S_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: 255 Temperature: 1.000000 Total energy: -1527.805751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.397499 (E_RNA) where: Base-Base interactions energy: -1083.987 where: short stacking energy: -444.337 Base-Backbone interact. energy: -2.108 local terms energy: -484.302207 where: bonds (distance) C4'-P energy: -86.338 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -101.514 flat angles P-C4'-P energy: -68.740 tors. eta vs tors. theta energy: -148.015 Dist. restrs. and SS energy: 42.592 (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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1533.076262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.076262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.086400 (E_RNA) where: Base-Base interactions energy: -1083.067 where: short stacking energy: -442.258 Base-Backbone interact. energy: 0.609 local terms energy: -482.628574 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -82.783 flat angles C4'-P-C4' energy: -100.283 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -155.446 Dist. restrs. and SS energy: 32.010 (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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1429.261655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.261655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.217912 (E_RNA) where: Base-Base interactions energy: -1006.178 where: short stacking energy: -411.701 Base-Backbone interact. energy: 2.761 local terms energy: -460.801245 where: bonds (distance) C4'-P energy: -80.254 bonds (distance) P-C4' energy: -87.622 flat angles C4'-P-C4' energy: -94.941 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -142.798 Dist. restrs. and SS energy: 34.956 (S_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: 255 Temperature: 1.150000 Total energy: -1392.220889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.220889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.882922 (E_RNA) where: Base-Base interactions energy: -997.111 where: short stacking energy: -401.146 Base-Backbone interact. energy: -0.489 local terms energy: -441.282527 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -81.766 flat angles C4'-P-C4' energy: -87.287 flat angles P-C4'-P energy: -61.805 tors. eta vs tors. theta energy: -135.475 Dist. restrs. and SS energy: 46.662 (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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1316.445859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.445859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.811896 (E_RNA) where: Base-Base interactions energy: -928.022 where: short stacking energy: -382.131 Base-Backbone interact. energy: -0.600 local terms energy: -419.190065 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -131.610 Dist. restrs. and SS energy: 31.366 (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: 255 Temperature: 1.250000 Total energy: -1281.383660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.383660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.784388 (E_RNA) where: Base-Base interactions energy: -891.428 where: short stacking energy: -368.943 Base-Backbone interact. energy: 0.256 local terms energy: -426.613335 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -83.668 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -137.499 Dist. restrs. and SS energy: 36.401 (S_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: -1197.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.826909 (E_RNA) where: Base-Base interactions energy: -864.457 where: short stacking energy: -333.018 Base-Backbone interact. energy: -0.800 local terms energy: -374.569944 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -71.910 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -107.398 Dist. restrs. and SS energy: 41.950 (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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -972.309361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.271251 (E_RNA) where: Base-Base interactions energy: -665.124 where: short stacking energy: -273.673 Base-Backbone interact. energy: 2.189 local terms energy: -357.336005 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -92.359 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -89.147 Dist. restrs. and SS energy: 47.962 (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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1629.455047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.455047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.016282 (E_RNA) where: Base-Base interactions energy: -1129.412 where: short stacking energy: -486.797 Base-Backbone interact. energy: -2.540 local terms energy: -528.064904 where: bonds (distance) C4'-P energy: -93.235 bonds (distance) P-C4' energy: -95.558 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -76.707 tors. eta vs tors. theta energy: -160.458 Dist. restrs. and SS energy: 30.561 (S_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: 256 Temperature: 0.950000 Total energy: -1609.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.136832 (E_RNA) where: Base-Base interactions energy: -1151.330 where: short stacking energy: -481.098 Base-Backbone interact. energy: -1.049 local terms energy: -502.757654 where: bonds (distance) C4'-P energy: -89.204 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -110.062 flat angles P-C4'-P energy: -61.683 tors. eta vs tors. theta energy: -163.037 Dist. restrs. and SS energy: 45.449 (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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1564.789754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.789754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.630098 (E_RNA) where: Base-Base interactions energy: -1103.956 where: short stacking energy: -471.297 Base-Backbone interact. energy: -1.951 local terms energy: -489.723433 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -84.454 flat angles C4'-P-C4' energy: -99.963 flat angles P-C4'-P energy: -69.431 tors. eta vs tors. theta energy: -159.809 Dist. restrs. and SS energy: 30.840 (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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1491.966256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.966256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.265725 (E_RNA) where: Base-Base interactions energy: -1046.850 where: short stacking energy: -438.571 Base-Backbone interact. energy: -3.053 local terms energy: -479.362211 where: bonds (distance) C4'-P energy: -90.781 bonds (distance) P-C4' energy: -97.758 flat angles C4'-P-C4' energy: -95.277 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -145.546 Dist. restrs. and SS energy: 37.299 (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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1450.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.364258 (E_RNA) where: Base-Base interactions energy: -1022.595 where: short stacking energy: -439.890 Base-Backbone interact. energy: -1.602 local terms energy: -460.167955 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -77.453 flat angles C4'-P-C4' energy: -97.354 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -139.744 Dist. restrs. and SS energy: 34.130 (S_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: 256 Temperature: 1.150000 Total energy: -1414.111415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.111415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.564988 (E_RNA) where: Base-Base interactions energy: -1011.257 where: short stacking energy: -399.105 Base-Backbone interact. energy: -1.790 local terms energy: -444.517549 where: bonds (distance) C4'-P energy: -81.674 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -96.264 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -140.822 Dist. restrs. and SS energy: 43.454 (S_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: 256 Temperature: 1.200000 Total energy: -1322.059543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.059543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.188716 (E_RNA) where: Base-Base interactions energy: -963.841 where: short stacking energy: -386.799 Base-Backbone interact. energy: -0.652 local terms energy: -392.695770 where: bonds (distance) C4'-P energy: -79.903 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -89.942 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -129.832 Dist. restrs. and SS energy: 35.129 (S_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: 256 Temperature: 1.250000 Total energy: -1295.903917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.903917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.302201 (E_RNA) where: Base-Base interactions energy: -906.194 where: short stacking energy: -375.047 Base-Backbone interact. energy: -1.864 local terms energy: -423.244756 where: bonds (distance) C4'-P energy: -88.342 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -82.033 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -133.653 Dist. restrs. and SS energy: 35.398 (S_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: -1152.603775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.603775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.480867 (E_RNA) where: Base-Base interactions energy: -809.337 where: short stacking energy: -341.142 Base-Backbone interact. energy: 3.206 local terms energy: -401.349564 where: bonds (distance) C4'-P energy: -81.419 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -112.254 Dist. restrs. and SS energy: 54.877 (S_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: 256 Temperature: 1.350000 Total energy: -964.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.862792 (E_RNA) where: Base-Base interactions energy: -695.047 where: short stacking energy: -260.353 Base-Backbone interact. energy: 4.055 local terms energy: -324.870733 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -94.269 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 51.548 (S_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: 257 Temperature: 0.900000 Total energy: -1608.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.128644 (E_RNA) where: Base-Base interactions energy: -1127.393 where: short stacking energy: -463.851 Base-Backbone interact. energy: 2.788 local terms energy: -511.523154 where: bonds (distance) C4'-P energy: -91.496 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -108.307 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -155.246 Dist. restrs. and SS energy: 27.793 (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: 257 Temperature: 0.950000 Total energy: -1618.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.520538 (E_RNA) where: Base-Base interactions energy: -1135.096 where: short stacking energy: -473.034 Base-Backbone interact. energy: -1.342 local terms energy: -524.082400 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -94.441 flat angles C4'-P-C4' energy: -101.786 flat angles P-C4'-P energy: -75.471 tors. eta vs tors. theta energy: -162.767 Dist. restrs. and SS energy: 42.298 (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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1523.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.628477 (E_RNA) where: Base-Base interactions energy: -1056.505 where: short stacking energy: -448.793 Base-Backbone interact. energy: -0.884 local terms energy: -497.239468 where: bonds (distance) C4'-P energy: -82.498 bonds (distance) P-C4' energy: -91.297 flat angles C4'-P-C4' energy: -102.569 flat angles P-C4'-P energy: -72.124 tors. eta vs tors. theta energy: -148.752 Dist. restrs. and SS energy: 31.422 (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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1507.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.262674 (E_RNA) where: Base-Base interactions energy: -1071.802 where: short stacking energy: -437.705 Base-Backbone interact. energy: -0.239 local terms energy: -481.221080 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -74.304 flat angles C4'-P-C4' energy: -98.149 flat angles P-C4'-P energy: -66.323 tors. eta vs tors. theta energy: -150.810 Dist. restrs. and SS energy: 45.910 (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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1415.387163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.387163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.459306 (E_RNA) where: Base-Base interactions energy: -1020.565 where: short stacking energy: -421.148 Base-Backbone interact. energy: 4.973 local terms energy: -429.867551 where: bonds (distance) C4'-P energy: -80.284 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -82.358 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -138.921 Dist. restrs. and SS energy: 30.072 (S_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: 257 Temperature: 1.150000 Total energy: -1367.431210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.431210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.697815 (E_RNA) where: Base-Base interactions energy: -987.682 where: short stacking energy: -408.282 Base-Backbone interact. energy: 0.031 local terms energy: -421.046638 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -133.563 Dist. restrs. and SS energy: 41.267 (S_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: 257 Temperature: 1.200000 Total energy: -1344.348142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.348142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.667180 (E_RNA) where: Base-Base interactions energy: -980.739 where: short stacking energy: -399.016 Base-Backbone interact. energy: -2.828 local terms energy: -411.099651 where: bonds (distance) C4'-P energy: -68.174 bonds (distance) P-C4' energy: -70.732 flat angles C4'-P-C4' energy: -89.969 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -142.042 Dist. restrs. and SS energy: 50.319 (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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1307.551727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.917604 (E_RNA) where: Base-Base interactions energy: -912.732 where: short stacking energy: -381.317 Base-Backbone interact. energy: -2.293 local terms energy: -424.893109 where: bonds (distance) C4'-P energy: -67.848 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -87.408 flat angles P-C4'-P energy: -59.613 tors. eta vs tors. theta energy: -141.411 Dist. restrs. and SS energy: 32.366 (S_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: 257 Temperature: 1.300000 Total energy: -1185.850575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.850575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.364694 (E_RNA) where: Base-Base interactions energy: -851.659 where: short stacking energy: -343.212 Base-Backbone interact. energy: 11.082 local terms energy: -390.787613 where: bonds (distance) C4'-P energy: -76.502 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -79.316 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 45.514 (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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -920.405954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.405954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.903876 (E_RNA) where: Base-Base interactions energy: -639.699 where: short stacking energy: -282.499 Base-Backbone interact. energy: 0.220 local terms energy: -335.424863 where: bonds (distance) C4'-P energy: -63.722 bonds (distance) P-C4' energy: -79.905 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: 54.498 (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: 258 Temperature: 0.900000 Total energy: -1660.828868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.828868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.852716 (E_RNA) where: Base-Base interactions energy: -1154.403 where: short stacking energy: -493.342 Base-Backbone interact. energy: -0.961 local terms energy: -547.489538 where: bonds (distance) C4'-P energy: -94.491 bonds (distance) P-C4' energy: -93.256 flat angles C4'-P-C4' energy: -114.401 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -164.170 Dist. restrs. and SS energy: 42.024 (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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1590.310110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.310110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.258558 (E_RNA) where: Base-Base interactions energy: -1121.737 where: short stacking energy: -463.519 Base-Backbone interact. energy: -1.684 local terms energy: -496.837112 where: bonds (distance) C4'-P energy: -79.236 bonds (distance) P-C4' energy: -86.234 flat angles C4'-P-C4' energy: -106.732 flat angles P-C4'-P energy: -74.401 tors. eta vs tors. theta energy: -150.235 Dist. restrs. and SS energy: 29.948 (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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1538.464179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.464179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.428769 (E_RNA) where: Base-Base interactions energy: -1098.803 where: short stacking energy: -478.743 Base-Backbone interact. energy: -0.472 local terms energy: -474.153801 where: bonds (distance) C4'-P energy: -68.288 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -104.312 flat angles P-C4'-P energy: -69.350 tors. eta vs tors. theta energy: -156.079 Dist. restrs. and SS energy: 34.965 (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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1477.779443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.779443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.199675 (E_RNA) where: Base-Base interactions energy: -1032.824 where: short stacking energy: -433.357 Base-Backbone interact. energy: -1.986 local terms energy: -478.390094 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -90.480 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -63.797 tors. eta vs tors. theta energy: -143.616 Dist. restrs. and SS energy: 35.420 (S_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: 258 Temperature: 1.100000 Total energy: -1433.186393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.186393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.722528 (E_RNA) where: Base-Base interactions energy: -1009.875 where: short stacking energy: -423.176 Base-Backbone interact. energy: 0.470 local terms energy: -456.317117 where: bonds (distance) C4'-P energy: -80.298 bonds (distance) P-C4' energy: -82.074 flat angles C4'-P-C4' energy: -86.706 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -136.951 Dist. restrs. and SS energy: 32.536 (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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1422.738267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.738267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.005478 (E_RNA) where: Base-Base interactions energy: -1033.267 where: short stacking energy: -435.269 Base-Backbone interact. energy: -1.343 local terms energy: -426.395780 where: bonds (distance) C4'-P energy: -72.850 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -91.835 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -141.086 Dist. restrs. and SS energy: 38.267 (S_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: -1316.011189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.334570 (E_RNA) where: Base-Base interactions energy: -909.058 where: short stacking energy: -379.218 Base-Backbone interact. energy: -0.838 local terms energy: -437.438956 where: bonds (distance) C4'-P energy: -76.977 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -99.569 flat angles P-C4'-P energy: -54.144 tors. eta vs tors. theta energy: -131.348 Dist. restrs. and SS energy: 31.323 (S_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: 258 Temperature: 1.250000 Total energy: -1290.576534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.576534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.925515 (E_RNA) where: Base-Base interactions energy: -906.441 where: short stacking energy: -364.129 Base-Backbone interact. energy: -0.285 local terms energy: -426.199888 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -81.657 flat angles P-C4'-P energy: -65.910 tors. eta vs tors. theta energy: -118.444 Dist. restrs. and SS energy: 42.349 (S_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: 258 Temperature: 1.300000 Total energy: -1118.484185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.484185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.694457 (E_RNA) where: Base-Base interactions energy: -817.469 where: short stacking energy: -321.240 Base-Backbone interact. energy: 2.171 local terms energy: -350.396406 where: bonds (distance) C4'-P energy: -57.328 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -100.559 Dist. restrs. and SS energy: 47.210 (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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -921.075531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.075531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.123578 (E_RNA) where: Base-Base interactions energy: -656.520 where: short stacking energy: -259.002 Base-Backbone interact. energy: 3.424 local terms energy: -320.028485 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -65.880 flat angles C4'-P-C4' energy: -77.539 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: 52.048 (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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1628.762677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.762677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.113491 (E_RNA) where: Base-Base interactions energy: -1156.853 where: short stacking energy: -481.524 Base-Backbone interact. energy: -0.273 local terms energy: -515.987795 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -91.114 flat angles C4'-P-C4' energy: -104.931 flat angles P-C4'-P energy: -76.719 tors. eta vs tors. theta energy: -159.709 Dist. restrs. and SS energy: 44.351 (S_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: 259 Temperature: 0.950000 Total energy: -1585.563047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.563047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.212206 (E_RNA) where: Base-Base interactions energy: -1112.371 where: short stacking energy: -478.698 Base-Backbone interact. energy: -2.100 local terms energy: -498.740598 where: bonds (distance) C4'-P energy: -88.495 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -96.846 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -161.070 Dist. restrs. and SS energy: 27.649 (S_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: 259 Temperature: 1.000000 Total energy: -1515.668862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.668862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.136071 (E_RNA) where: Base-Base interactions energy: -1061.704 where: short stacking energy: -445.673 Base-Backbone interact. energy: 1.214 local terms energy: -485.645847 where: bonds (distance) C4'-P energy: -76.212 bonds (distance) P-C4' energy: -90.652 flat angles C4'-P-C4' energy: -100.353 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -153.405 Dist. restrs. and SS energy: 30.467 (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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1493.149531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.149531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.471389 (E_RNA) where: Base-Base interactions energy: -1067.613 where: short stacking energy: -453.001 Base-Backbone interact. energy: -2.180 local terms energy: -462.678239 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -82.503 flat angles C4'-P-C4' energy: -102.969 flat angles P-C4'-P energy: -61.714 tors. eta vs tors. theta energy: -146.790 Dist. restrs. and SS energy: 39.322 (S_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: 259 Temperature: 1.100000 Total energy: -1416.053516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.053516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.447228 (E_RNA) where: Base-Base interactions energy: -993.674 where: short stacking energy: -419.373 Base-Backbone interact. energy: -2.263 local terms energy: -449.510826 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -91.119 flat angles P-C4'-P energy: -64.792 tors. eta vs tors. theta energy: -138.775 Dist. restrs. and SS energy: 29.394 (S_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: 259 Temperature: 1.150000 Total energy: -1412.681642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.681642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.943403 (E_RNA) where: Base-Base interactions energy: -1005.908 where: short stacking energy: -397.351 Base-Backbone interact. energy: -2.275 local terms energy: -440.760237 where: bonds (distance) C4'-P energy: -83.590 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -90.109 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 36.262 (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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1322.455711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.455711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.302170 (E_RNA) where: Base-Base interactions energy: -942.695 where: short stacking energy: -368.580 Base-Backbone interact. energy: -1.194 local terms energy: -416.413095 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -87.474 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -121.896 Dist. restrs. and SS energy: 37.846 (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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1269.998428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.998428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.626305 (E_RNA) where: Base-Base interactions energy: -913.219 where: short stacking energy: -381.977 Base-Backbone interact. energy: 7.112 local terms energy: -416.519537 where: bonds (distance) C4'-P energy: -81.707 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -82.191 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -119.757 Dist. restrs. and SS energy: 52.628 (S_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: 259 Temperature: 1.300000 Total energy: -1172.198772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.198772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.617533 (E_RNA) where: Base-Base interactions energy: -863.716 where: short stacking energy: -331.101 Base-Backbone interact. energy: -2.284 local terms energy: -351.616820 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -106.374 Dist. restrs. and SS energy: 45.419 (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: 259 Temperature: 1.350000 Total energy: -1007.143311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.725993 (E_RNA) where: Base-Base interactions energy: -688.018 where: short stacking energy: -276.398 Base-Backbone interact. energy: -2.479 local terms energy: -367.229083 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: 50.583 (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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1595.429571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.429571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.750281 (E_RNA) where: Base-Base interactions energy: -1116.029 where: short stacking energy: -458.642 Base-Backbone interact. energy: -0.431 local terms energy: -505.289984 where: bonds (distance) C4'-P energy: -90.956 bonds (distance) P-C4' energy: -84.867 flat angles C4'-P-C4' energy: -108.229 flat angles P-C4'-P energy: -65.045 tors. eta vs tors. theta energy: -156.193 Dist. restrs. and SS energy: 26.321 (S_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: 260 Temperature: 0.950000 Total energy: -1604.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.277121 (E_RNA) where: Base-Base interactions energy: -1142.927 where: short stacking energy: -476.824 Base-Backbone interact. energy: -0.644 local terms energy: -503.705613 where: bonds (distance) C4'-P energy: -87.906 bonds (distance) P-C4' energy: -87.871 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -163.888 Dist. restrs. and SS energy: 42.356 (S_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: 260 Temperature: 1.000000 Total energy: -1519.828655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.828655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.793327 (E_RNA) where: Base-Base interactions energy: -1092.465 where: short stacking energy: -447.553 Base-Backbone interact. energy: 0.547 local terms energy: -466.875412 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -83.687 flat angles C4'-P-C4' energy: -98.242 flat angles P-C4'-P energy: -72.984 tors. eta vs tors. theta energy: -143.674 Dist. restrs. and SS energy: 38.965 (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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1491.049179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.049179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.890596 (E_RNA) where: Base-Base interactions energy: -1043.855 where: short stacking energy: -442.698 Base-Backbone interact. energy: -1.959 local terms energy: -474.076952 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -88.961 flat angles C4'-P-C4' energy: -97.550 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -155.454 Dist. restrs. and SS energy: 28.841 (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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1464.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.210952 (E_RNA) where: Base-Base interactions energy: -1035.804 where: short stacking energy: -429.095 Base-Backbone interact. energy: -2.646 local terms energy: -456.761354 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -86.892 flat angles C4'-P-C4' energy: -90.660 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -146.186 Dist. restrs. and SS energy: 30.494 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1378.629028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.629028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.571195 (E_RNA) where: Base-Base interactions energy: -969.413 where: short stacking energy: -400.828 Base-Backbone interact. energy: -0.190 local terms energy: -443.967992 where: bonds (distance) C4'-P energy: -84.646 bonds (distance) P-C4' energy: -76.300 flat angles C4'-P-C4' energy: -95.986 flat angles P-C4'-P energy: -56.949 tors. eta vs tors. theta energy: -130.087 Dist. restrs. and SS energy: 34.942 (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: 260 Temperature: 1.200000 Total energy: -1346.325214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.325214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.113621 (E_RNA) where: Base-Base interactions energy: -966.885 where: short stacking energy: -379.741 Base-Backbone interact. energy: 0.342 local terms energy: -419.570665 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -85.649 flat angles C4'-P-C4' energy: -86.418 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -127.029 Dist. restrs. and SS energy: 39.788 (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: 260 Temperature: 1.250000 Total energy: -1273.794919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.794919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.215617 (E_RNA) where: Base-Base interactions energy: -912.876 where: short stacking energy: -377.357 Base-Backbone interact. energy: -0.215 local terms energy: -405.124677 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -81.114 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 44.421 (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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1131.320338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.320338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.040300 (E_RNA) where: Base-Base interactions energy: -795.785 where: short stacking energy: -332.263 Base-Backbone interact. energy: 0.186 local terms energy: -374.442030 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -84.296 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -100.545 Dist. restrs. and SS energy: 38.720 (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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -989.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.971239 (E_RNA) where: Base-Base interactions energy: -670.194 where: short stacking energy: -274.963 Base-Backbone interact. energy: -1.499 local terms energy: -359.278052 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -78.752 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -89.891 Dist. restrs. and SS energy: 41.668 (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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1597.997053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.997053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.414219 (E_RNA) where: Base-Base interactions energy: -1126.183 where: short stacking energy: -462.138 Base-Backbone interact. energy: -0.911 local terms energy: -501.320910 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -94.280 flat angles C4'-P-C4' energy: -94.710 flat angles P-C4'-P energy: -66.369 tors. eta vs tors. theta energy: -155.733 Dist. restrs. and SS energy: 30.417 (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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1600.573338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.573338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.712372 (E_RNA) where: Base-Base interactions energy: -1139.966 where: short stacking energy: -482.777 Base-Backbone interact. energy: -0.897 local terms energy: -503.849076 where: bonds (distance) C4'-P energy: -90.827 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -103.586 flat angles P-C4'-P energy: -66.489 tors. eta vs tors. theta energy: -159.484 Dist. restrs. and SS energy: 44.139 (S_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: 261 Temperature: 1.000000 Total energy: -1554.293901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.293901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.882784 (E_RNA) where: Base-Base interactions energy: -1100.535 where: short stacking energy: -448.326 Base-Backbone interact. energy: 0.751 local terms energy: -495.098340 where: bonds (distance) C4'-P energy: -97.476 bonds (distance) P-C4' energy: -92.974 flat angles C4'-P-C4' energy: -97.175 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -146.943 Dist. restrs. and SS energy: 40.589 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1495.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.554880 (E_RNA) where: Base-Base interactions energy: -1051.276 where: short stacking energy: -444.107 Base-Backbone interact. energy: 0.827 local terms energy: -482.106074 where: bonds (distance) C4'-P energy: -92.213 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -102.549 flat angles P-C4'-P energy: -63.072 tors. eta vs tors. theta energy: -149.776 Dist. restrs. and SS energy: 36.590 (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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1457.343984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.343984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.421648 (E_RNA) where: Base-Base interactions energy: -1037.486 where: short stacking energy: -443.403 Base-Backbone interact. energy: 2.186 local terms energy: -461.121760 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -95.318 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -144.179 Dist. restrs. and SS energy: 39.078 (S_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: 261 Temperature: 1.150000 Total energy: -1381.666879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.666879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.924206 (E_RNA) where: Base-Base interactions energy: -969.040 where: short stacking energy: -406.383 Base-Backbone interact. energy: -1.972 local terms energy: -444.912001 where: bonds (distance) C4'-P energy: -86.958 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -92.165 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -141.304 Dist. restrs. and SS energy: 34.257 (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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1345.778329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.778329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.739273 (E_RNA) where: Base-Base interactions energy: -942.564 where: short stacking energy: -385.789 Base-Backbone interact. energy: -0.345 local terms energy: -435.830309 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -84.104 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -142.045 Dist. restrs. and SS energy: 32.961 (S_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: 261 Temperature: 1.250000 Total energy: -1248.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.920053 (E_RNA) where: Base-Base interactions energy: -885.898 where: short stacking energy: -371.526 Base-Backbone interact. energy: -0.219 local terms energy: -420.803316 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -94.239 flat angles P-C4'-P energy: -65.193 tors. eta vs tors. theta energy: -122.228 Dist. restrs. and SS energy: 58.212 (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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1126.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.710582 (E_RNA) where: Base-Base interactions energy: -803.385 where: short stacking energy: -305.115 Base-Backbone interact. energy: 3.968 local terms energy: -374.292758 where: bonds (distance) C4'-P energy: -72.220 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -98.058 Dist. restrs. and SS energy: 47.579 (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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1001.708967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.708967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.959068 (E_RNA) where: Base-Base interactions energy: -707.987 where: short stacking energy: -268.705 Base-Backbone interact. energy: -0.717 local terms energy: -333.255434 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -92.963 Dist. restrs. and SS energy: 40.250 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1636.801419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.634531 (E_RNA) where: Base-Base interactions energy: -1167.718 where: short stacking energy: -493.379 Base-Backbone interact. energy: -1.997 local terms energy: -511.919270 where: bonds (distance) C4'-P energy: -92.723 bonds (distance) P-C4' energy: -79.413 flat angles C4'-P-C4' energy: -102.378 flat angles P-C4'-P energy: -72.150 tors. eta vs tors. theta energy: -165.256 Dist. restrs. and SS energy: 44.833 (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: 262 Temperature: 0.950000 Total energy: -1568.832206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.832206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.468945 (E_RNA) where: Base-Base interactions energy: -1110.196 where: short stacking energy: -454.766 Base-Backbone interact. energy: 0.232 local terms energy: -489.505598 where: bonds (distance) C4'-P energy: -80.632 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -105.388 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -155.181 Dist. restrs. and SS energy: 30.637 (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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1510.931621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.931621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.187511 (E_RNA) where: Base-Base interactions energy: -1069.032 where: short stacking energy: -457.217 Base-Backbone interact. energy: 1.050 local terms energy: -473.205783 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -83.165 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -151.981 Dist. restrs. and SS energy: 30.256 (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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1500.918063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.918063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.981043 (E_RNA) where: Base-Base interactions energy: -1073.566 where: short stacking energy: -437.616 Base-Backbone interact. energy: -1.257 local terms energy: -465.157929 where: bonds (distance) C4'-P energy: -89.011 bonds (distance) P-C4' energy: -71.160 flat angles C4'-P-C4' energy: -95.888 flat angles P-C4'-P energy: -72.973 tors. eta vs tors. theta energy: -136.126 Dist. restrs. and SS energy: 39.063 (S_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: -1443.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.853384 (E_RNA) where: Base-Base interactions energy: -1016.532 where: short stacking energy: -429.119 Base-Backbone interact. energy: 1.746 local terms energy: -458.067679 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -65.763 tors. eta vs tors. theta energy: -150.114 Dist. restrs. and SS energy: 29.755 (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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1407.904645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.904645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.698533 (E_RNA) where: Base-Base interactions energy: -999.745 where: short stacking energy: -400.815 Base-Backbone interact. energy: -1.438 local terms energy: -440.515516 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -85.315 flat angles C4'-P-C4' energy: -88.138 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -152.730 Dist. restrs. and SS energy: 33.794 (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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1356.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.174433 (E_RNA) where: Base-Base interactions energy: -947.125 where: short stacking energy: -379.879 Base-Backbone interact. energy: 0.285 local terms energy: -450.334957 where: bonds (distance) C4'-P energy: -82.768 bonds (distance) P-C4' energy: -76.588 flat angles C4'-P-C4' energy: -93.962 flat angles P-C4'-P energy: -64.841 tors. eta vs tors. theta energy: -132.177 Dist. restrs. and SS energy: 41.097 (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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1332.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.629912 (E_RNA) where: Base-Base interactions energy: -939.426 where: short stacking energy: -398.479 Base-Backbone interact. energy: 1.265 local terms energy: -440.468560 where: bonds (distance) C4'-P energy: -77.994 bonds (distance) P-C4' energy: -90.764 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -61.727 tors. eta vs tors. theta energy: -127.263 Dist. restrs. and SS energy: 45.861 (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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1172.385777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.993069 (E_RNA) where: Base-Base interactions energy: -813.753 where: short stacking energy: -325.578 Base-Backbone interact. energy: -0.455 local terms energy: -403.784560 where: bonds (distance) C4'-P energy: -85.405 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 45.607 (S_DIST_RNA) chem. 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: -1056.242557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.242557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.386272 (E_RNA) where: Base-Base interactions energy: -758.341 where: short stacking energy: -284.952 Base-Backbone interact. energy: 1.014 local terms energy: -343.058836 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -94.310 Dist. restrs. and SS energy: 44.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1628.933559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.933559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.041238 (E_RNA) where: Base-Base interactions energy: -1162.109 where: short stacking energy: -493.983 Base-Backbone interact. energy: -1.961 local terms energy: -506.970693 where: bonds (distance) C4'-P energy: -77.051 bonds (distance) P-C4' energy: -89.678 flat angles C4'-P-C4' energy: -101.725 flat angles P-C4'-P energy: -80.337 tors. eta vs tors. theta energy: -158.180 Dist. restrs. and SS energy: 42.108 (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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1572.223660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.223660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.367062 (E_RNA) where: Base-Base interactions energy: -1101.434 where: short stacking energy: -467.557 Base-Backbone interact. energy: -0.855 local terms energy: -498.078084 where: bonds (distance) C4'-P energy: -95.619 bonds (distance) P-C4' energy: -84.458 flat angles C4'-P-C4' energy: -104.011 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -159.915 Dist. restrs. and SS energy: 28.143 (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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1504.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.159227 (E_RNA) where: Base-Base interactions energy: -1045.888 where: short stacking energy: -416.329 Base-Backbone interact. energy: -3.309 local terms energy: -486.961926 where: bonds (distance) C4'-P energy: -82.019 bonds (distance) P-C4' energy: -90.340 flat angles C4'-P-C4' energy: -109.632 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -146.489 Dist. restrs. and SS energy: 31.989 (S_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: 263 Temperature: 1.050000 Total energy: -1525.576250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.576250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.630451 (E_RNA) where: Base-Base interactions energy: -1092.760 where: short stacking energy: -467.522 Base-Backbone interact. energy: -1.130 local terms energy: -466.740285 where: bonds (distance) C4'-P energy: -74.244 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -93.918 flat angles P-C4'-P energy: -62.863 tors. eta vs tors. theta energy: -148.483 Dist. restrs. and SS energy: 35.054 (S_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: -1458.924625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.924625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.318650 (E_RNA) where: Base-Base interactions energy: -1049.866 where: short stacking energy: -435.561 Base-Backbone interact. energy: 3.216 local terms energy: -444.669574 where: bonds (distance) C4'-P energy: -79.753 bonds (distance) P-C4' energy: -74.284 flat angles C4'-P-C4' energy: -91.306 flat angles P-C4'-P energy: -57.150 tors. eta vs tors. theta energy: -142.176 Dist. restrs. and SS energy: 32.394 (S_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: 263 Temperature: 1.150000 Total energy: -1449.841272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.841272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.189359 (E_RNA) where: Base-Base interactions energy: -1005.889 where: short stacking energy: -417.195 Base-Backbone interact. energy: -1.794 local terms energy: -480.506598 where: bonds (distance) C4'-P energy: -79.939 bonds (distance) P-C4' energy: -85.728 flat angles C4'-P-C4' energy: -103.467 flat angles P-C4'-P energy: -65.775 tors. eta vs tors. theta energy: -145.598 Dist. restrs. and SS energy: 38.348 (S_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: -1302.735677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.735677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.220164 (E_RNA) where: Base-Base interactions energy: -934.281 where: short stacking energy: -381.174 Base-Backbone interact. energy: -2.248 local terms energy: -406.691721 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -83.495 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -130.371 Dist. restrs. and SS energy: 40.484 (S_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: -1341.240969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.240969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.522648 (E_RNA) where: Base-Base interactions energy: -955.404 where: short stacking energy: -383.852 Base-Backbone interact. energy: 1.514 local terms energy: -432.633051 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -93.492 flat angles P-C4'-P energy: -66.937 tors. eta vs tors. theta energy: -134.188 Dist. restrs. and SS energy: 45.282 (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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1153.053867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.053867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.993345 (E_RNA) where: Base-Base interactions energy: -814.759 where: short stacking energy: -358.453 Base-Backbone interact. energy: -0.675 local terms energy: -381.559308 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -117.473 Dist. restrs. and SS energy: 43.939 (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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1106.133653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.133653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.346207 (E_RNA) where: Base-Base interactions energy: -766.731 where: short stacking energy: -319.872 Base-Backbone interact. energy: 4.211 local terms energy: -394.826396 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -68.663 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -114.531 Dist. restrs. and SS energy: 51.213 (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: 264 Temperature: 0.900000 Total energy: -1633.047290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.047290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.305097 (E_RNA) where: Base-Base interactions energy: -1147.315 where: short stacking energy: -489.890 Base-Backbone interact. energy: -1.180 local terms energy: -530.809726 where: bonds (distance) C4'-P energy: -90.293 bonds (distance) P-C4' energy: -96.531 flat angles C4'-P-C4' energy: -105.559 flat angles P-C4'-P energy: -74.343 tors. eta vs tors. theta energy: -164.083 Dist. restrs. and SS energy: 46.258 (S_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: 264 Temperature: 0.950000 Total energy: -1576.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.688937 (E_RNA) where: Base-Base interactions energy: -1112.404 where: short stacking energy: -470.716 Base-Backbone interact. energy: 0.654 local terms energy: -492.938389 where: bonds (distance) C4'-P energy: -80.429 bonds (distance) P-C4' energy: -91.694 flat angles C4'-P-C4' energy: -94.158 flat angles P-C4'-P energy: -73.152 tors. eta vs tors. theta energy: -153.506 Dist. restrs. and SS energy: 27.764 (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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1530.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.936027 (E_RNA) where: Base-Base interactions energy: -1115.223 where: short stacking energy: -470.451 Base-Backbone interact. energy: -2.119 local terms energy: -458.594021 where: bonds (distance) C4'-P energy: -81.275 bonds (distance) P-C4' energy: -75.914 flat angles C4'-P-C4' energy: -97.296 flat angles P-C4'-P energy: -67.337 tors. eta vs tors. theta energy: -136.771 Dist. restrs. and SS energy: 45.298 (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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1485.580916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.580916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.287037 (E_RNA) where: Base-Base interactions energy: -1046.512 where: short stacking energy: -431.261 Base-Backbone interact. energy: 0.805 local terms energy: -476.579938 where: bonds (distance) C4'-P energy: -74.913 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -106.531 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -146.982 Dist. restrs. and SS energy: 36.706 (S_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: -1472.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.936919 (E_RNA) where: Base-Base interactions energy: -1038.092 where: short stacking energy: -427.887 Base-Backbone interact. energy: -2.190 local terms energy: -466.655008 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -91.592 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -149.226 Dist. restrs. and SS energy: 34.735 (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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1408.351847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.351847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.632326 (E_RNA) where: Base-Base interactions energy: -975.724 where: short stacking energy: -425.591 Base-Backbone interact. energy: 2.786 local terms energy: -462.694759 where: bonds (distance) C4'-P energy: -75.023 bonds (distance) P-C4' energy: -80.725 flat angles C4'-P-C4' energy: -93.610 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -148.735 Dist. restrs. and SS energy: 27.280 (S_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: -1343.105316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.105316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.048750 (E_RNA) where: Base-Base interactions energy: -939.770 where: short stacking energy: -391.376 Base-Backbone interact. energy: -0.363 local terms energy: -439.915715 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -82.775 flat angles C4'-P-C4' energy: -93.371 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -128.534 Dist. restrs. and SS energy: 36.943 (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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1245.646577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.646577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.798060 (E_RNA) where: Base-Base interactions energy: -883.305 where: short stacking energy: -368.705 Base-Backbone interact. energy: 1.006 local terms energy: -406.499060 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -75.676 flat angles C4'-P-C4' energy: -86.269 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: 43.151 (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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1154.949750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.949750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.723640 (E_RNA) where: Base-Base interactions energy: -802.118 where: short stacking energy: -318.256 Base-Backbone interact. energy: -0.489 local terms energy: -385.116467 where: bonds (distance) C4'-P energy: -71.979 bonds (distance) P-C4' energy: -68.945 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -115.743 Dist. restrs. and SS energy: 32.774 (S_DIST_RNA) chem. 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: -1059.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.188842 (E_RNA) where: Base-Base interactions energy: -742.251 where: short stacking energy: -313.161 Base-Backbone interact. energy: -1.039 local terms energy: -361.898074 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -96.089 Dist. restrs. and SS energy: 45.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1639.823696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.823696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.793560 (E_RNA) where: Base-Base interactions energy: -1171.757 where: short stacking energy: -498.843 Base-Backbone interact. energy: -0.984 local terms energy: -511.053446 where: bonds (distance) C4'-P energy: -77.408 bonds (distance) P-C4' energy: -95.230 flat angles C4'-P-C4' energy: -108.989 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -158.269 Dist. restrs. and SS energy: 43.970 (S_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: 265 Temperature: 0.950000 Total energy: -1584.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.454551 (E_RNA) where: Base-Base interactions energy: -1117.253 where: short stacking energy: -467.907 Base-Backbone interact. energy: -0.312 local terms energy: -502.888665 where: bonds (distance) C4'-P energy: -86.406 bonds (distance) P-C4' energy: -84.467 flat angles C4'-P-C4' energy: -99.766 flat angles P-C4'-P energy: -72.412 tors. eta vs tors. theta energy: -159.837 Dist. restrs. and SS energy: 35.729 (S_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: 265 Temperature: 1.000000 Total energy: -1565.442883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.442883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.234857 (E_RNA) where: Base-Base interactions energy: -1108.792 where: short stacking energy: -454.174 Base-Backbone interact. energy: -0.756 local terms energy: -499.686591 where: bonds (distance) C4'-P energy: -88.264 bonds (distance) P-C4' energy: -90.737 flat angles C4'-P-C4' energy: -97.807 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -150.354 Dist. restrs. and SS energy: 43.792 (S_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: 265 Temperature: 1.050000 Total energy: -1481.002753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.002753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.394050 (E_RNA) where: Base-Base interactions energy: -1044.182 where: short stacking energy: -429.986 Base-Backbone interact. energy: -1.371 local terms energy: -469.841244 where: bonds (distance) C4'-P energy: -86.294 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -98.587 flat angles P-C4'-P energy: -68.815 tors. eta vs tors. theta energy: -142.529 Dist. restrs. and SS energy: 34.391 (S_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: -1449.230446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.230446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.026659 (E_RNA) where: Base-Base interactions energy: -1024.061 where: short stacking energy: -414.861 Base-Backbone interact. energy: -2.193 local terms energy: -459.772571 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -86.620 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -143.580 Dist. restrs. and SS energy: 36.796 (S_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: 265 Temperature: 1.150000 Total energy: -1395.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.899839 (E_RNA) where: Base-Base interactions energy: -978.338 where: short stacking energy: -407.779 Base-Backbone interact. energy: -1.650 local terms energy: -447.912087 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -91.787 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -150.813 Dist. restrs. and SS energy: 32.309 (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: 265 Temperature: 1.200000 Total energy: -1344.154265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.154265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.253287 (E_RNA) where: Base-Base interactions energy: -947.933 where: short stacking energy: -382.003 Base-Backbone interact. energy: -1.204 local terms energy: -436.115549 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -75.865 flat angles C4'-P-C4' energy: -100.391 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -132.903 Dist. restrs. and SS energy: 41.099 (S_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: -1261.537761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.537761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.704359 (E_RNA) where: Base-Base interactions energy: -882.063 where: short stacking energy: -369.167 Base-Backbone interact. energy: 1.265 local terms energy: -422.906485 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -130.200 Dist. restrs. and SS energy: 42.167 (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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1148.426972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.426972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.625086 (E_RNA) where: Base-Base interactions energy: -815.133 where: short stacking energy: -284.050 Base-Backbone interact. energy: -3.086 local terms energy: -365.405921 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -87.121 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -99.176 Dist. restrs. and SS energy: 35.198 (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: 265 Temperature: 1.350000 Total energy: -1114.204603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.204603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.109433 (E_RNA) where: Base-Base interactions energy: -814.593 where: short stacking energy: -311.940 Base-Backbone interact. energy: -0.323 local terms energy: -344.193188 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -108.726 Dist. restrs. and SS energy: 44.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1650.782109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.782109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.796328 (E_RNA) where: Base-Base interactions energy: -1161.244 where: short stacking energy: -483.916 Base-Backbone interact. energy: -0.149 local terms energy: -529.402740 where: bonds (distance) C4'-P energy: -92.910 bonds (distance) P-C4' energy: -94.692 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -77.709 tors. eta vs tors. theta energy: -166.212 Dist. restrs. and SS energy: 40.014 (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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1589.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.095604 (E_RNA) where: Base-Base interactions energy: -1119.933 where: short stacking energy: -467.514 Base-Backbone interact. energy: -1.077 local terms energy: -502.085508 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -91.978 flat angles C4'-P-C4' energy: -95.811 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -152.124 Dist. restrs. and SS energy: 33.973 (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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1553.231633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.231633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.360710 (E_RNA) where: Base-Base interactions energy: -1115.613 where: short stacking energy: -451.663 Base-Backbone interact. energy: -3.189 local terms energy: -470.558787 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -110.737 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -142.580 Dist. restrs. and SS energy: 36.129 (S_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: 266 Temperature: 1.050000 Total energy: -1478.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.741393 (E_RNA) where: Base-Base interactions energy: -1049.910 where: short stacking energy: -425.714 Base-Backbone interact. energy: 1.078 local terms energy: -457.908880 where: bonds (distance) C4'-P energy: -79.920 bonds (distance) P-C4' energy: -74.820 flat angles C4'-P-C4' energy: -91.274 flat angles P-C4'-P energy: -65.740 tors. eta vs tors. theta energy: -146.154 Dist. restrs. and SS energy: 28.679 (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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1454.404226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.404226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.276123 (E_RNA) where: Base-Base interactions energy: -1019.424 where: short stacking energy: -429.043 Base-Backbone interact. energy: 0.627 local terms energy: -474.479254 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -104.018 flat angles P-C4'-P energy: -68.941 tors. eta vs tors. theta energy: -144.572 Dist. restrs. and SS energy: 38.872 (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: 266 Temperature: 1.150000 Total energy: -1394.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.582931 (E_RNA) where: Base-Base interactions energy: -990.994 where: short stacking energy: -425.624 Base-Backbone interact. energy: -2.196 local terms energy: -436.392424 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -81.622 flat angles C4'-P-C4' energy: -82.687 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -148.624 Dist. restrs. and SS energy: 35.110 (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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1315.144802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.144802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.925491 (E_RNA) where: Base-Base interactions energy: -951.803 where: short stacking energy: -392.823 Base-Backbone interact. energy: -0.742 local terms energy: -409.380668 where: bonds (distance) C4'-P energy: -81.530 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -87.313 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -127.075 Dist. restrs. and SS energy: 46.781 (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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1313.259094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.259094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.260531 (E_RNA) where: Base-Base interactions energy: -945.122 where: short stacking energy: -387.456 Base-Backbone interact. energy: -2.269 local terms energy: -404.869348 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -76.410 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -134.043 Dist. restrs. and SS energy: 39.001 (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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1147.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.914218 (E_RNA) where: Base-Base interactions energy: -837.422 where: short stacking energy: -340.556 Base-Backbone interact. energy: 0.973 local terms energy: -347.465079 where: bonds (distance) C4'-P energy: -59.096 bonds (distance) P-C4' energy: -71.386 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -106.855 Dist. restrs. and SS energy: 36.155 (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: 266 Temperature: 1.350000 Total energy: -1007.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.327323 (E_RNA) where: Base-Base interactions energy: -704.784 where: short stacking energy: -295.781 Base-Backbone interact. energy: 0.359 local terms energy: -356.902091 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -78.280 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -98.761 Dist. restrs. and SS energy: 54.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1647.096459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.096459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.559977 (E_RNA) where: Base-Base interactions energy: -1169.443 where: short stacking energy: -475.731 Base-Backbone interact. energy: -0.965 local terms energy: -522.152079 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -87.095 flat angles C4'-P-C4' energy: -109.723 flat angles P-C4'-P energy: -83.547 tors. eta vs tors. theta energy: -154.628 Dist. restrs. and SS energy: 45.464 (S_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: 267 Temperature: 0.950000 Total energy: -1573.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.451440 (E_RNA) where: Base-Base interactions energy: -1116.733 where: short stacking energy: -459.859 Base-Backbone interact. energy: -0.740 local terms energy: -490.978470 where: bonds (distance) C4'-P energy: -74.508 bonds (distance) P-C4' energy: -93.933 flat angles C4'-P-C4' energy: -101.176 flat angles P-C4'-P energy: -65.148 tors. eta vs tors. theta energy: -156.213 Dist. restrs. and SS energy: 34.890 (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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1535.802080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.802080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.105990 (E_RNA) where: Base-Base interactions energy: -1090.184 where: short stacking energy: -442.189 Base-Backbone interact. energy: -0.599 local terms energy: -482.323684 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -87.571 flat angles C4'-P-C4' energy: -102.630 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -150.981 Dist. restrs. and SS energy: 37.304 (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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1502.049244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.049244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.683000 (E_RNA) where: Base-Base interactions energy: -1045.840 where: short stacking energy: -451.498 Base-Backbone interact. energy: -1.912 local terms energy: -484.930509 where: bonds (distance) C4'-P energy: -79.266 bonds (distance) P-C4' energy: -82.593 flat angles C4'-P-C4' energy: -103.320 flat angles P-C4'-P energy: -66.776 tors. eta vs tors. theta energy: -152.976 Dist. restrs. and SS energy: 30.634 (S_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: -1439.800349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.800349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.340668 (E_RNA) where: Base-Base interactions energy: -1003.082 where: short stacking energy: -402.798 Base-Backbone interact. energy: -2.285 local terms energy: -467.973620 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -93.617 flat angles P-C4'-P energy: -76.585 tors. eta vs tors. theta energy: -139.025 Dist. restrs. and SS energy: 33.540 (S_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: 267 Temperature: 1.150000 Total energy: -1423.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.269614 (E_RNA) where: Base-Base interactions energy: -995.455 where: short stacking energy: -409.742 Base-Backbone interact. energy: -0.285 local terms energy: -464.529682 where: bonds (distance) C4'-P energy: -80.021 bonds (distance) P-C4' energy: -80.212 flat angles C4'-P-C4' energy: -94.145 flat angles P-C4'-P energy: -62.936 tors. eta vs tors. theta energy: -147.216 Dist. restrs. and SS energy: 36.527 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1342.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.135211 (E_RNA) where: Base-Base interactions energy: -972.516 where: short stacking energy: -400.088 Base-Backbone interact. energy: -0.927 local terms energy: -417.692714 where: bonds (distance) C4'-P energy: -73.395 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -87.113 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -130.159 Dist. restrs. and SS energy: 48.692 (S_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: -1264.084660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.084660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.801013 (E_RNA) where: Base-Base interactions energy: -915.524 where: short stacking energy: -369.900 Base-Backbone interact. energy: -3.147 local terms energy: -379.129912 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -76.534 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -126.553 Dist. restrs. and SS energy: 33.716 (S_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: 267 Temperature: 1.300000 Total energy: -1057.488899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.488899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.662315 (E_RNA) where: Base-Base interactions energy: -713.795 where: short stacking energy: -305.911 Base-Backbone interact. energy: -1.316 local terms energy: -388.551610 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -93.099 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -99.818 Dist. restrs. and SS energy: 46.173 (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: 267 Temperature: 1.350000 Total energy: -1064.245941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.245941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.078444 (E_RNA) where: Base-Base interactions energy: -776.579 where: short stacking energy: -308.008 Base-Backbone interact. energy: -0.328 local terms energy: -339.171227 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -73.042 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -96.410 Dist. restrs. and SS energy: 51.833 (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: 268 Temperature: 0.900000 Total energy: -1648.559622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.559622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.292453 (E_RNA) where: Base-Base interactions energy: -1175.694 where: short stacking energy: -496.005 Base-Backbone interact. energy: -1.920 local terms energy: -511.678012 where: bonds (distance) C4'-P energy: -83.663 bonds (distance) P-C4' energy: -83.875 flat angles C4'-P-C4' energy: -103.152 flat angles P-C4'-P energy: -77.556 tors. eta vs tors. theta energy: -163.433 Dist. restrs. and SS energy: 40.733 (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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1576.798377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.798377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.097203 (E_RNA) where: Base-Base interactions energy: -1113.545 where: short stacking energy: -449.620 Base-Backbone interact. energy: -0.715 local terms energy: -492.836817 where: bonds (distance) C4'-P energy: -91.610 bonds (distance) P-C4' energy: -91.300 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -60.391 tors. eta vs tors. theta energy: -151.650 Dist. restrs. and SS energy: 30.299 (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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1532.917707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.917707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.365405 (E_RNA) where: Base-Base interactions energy: -1064.280 where: short stacking energy: -465.858 Base-Backbone interact. energy: 0.454 local terms energy: -499.539128 where: bonds (distance) C4'-P energy: -86.723 bonds (distance) P-C4' energy: -91.808 flat angles C4'-P-C4' energy: -96.694 flat angles P-C4'-P energy: -72.395 tors. eta vs tors. theta energy: -151.919 Dist. restrs. and SS energy: 30.448 (S_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: 268 Temperature: 1.050000 Total energy: -1502.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.273222 (E_RNA) where: Base-Base interactions energy: -1049.411 where: short stacking energy: -430.653 Base-Backbone interact. energy: 1.120 local terms energy: -493.982198 where: bonds (distance) C4'-P energy: -81.938 bonds (distance) P-C4' energy: -92.001 flat angles C4'-P-C4' energy: -94.911 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -149.796 Dist. restrs. and SS energy: 40.237 (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: 268 Temperature: 1.100000 Total energy: -1443.361175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.361175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.781733 (E_RNA) where: Base-Base interactions energy: -1023.449 where: short stacking energy: -418.383 Base-Backbone interact. energy: 1.834 local terms energy: -453.166520 where: bonds (distance) C4'-P energy: -89.018 bonds (distance) P-C4' energy: -81.378 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -137.312 Dist. restrs. and SS energy: 31.421 (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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1378.355577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.355577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.787345 (E_RNA) where: Base-Base interactions energy: -972.544 where: short stacking energy: -402.213 Base-Backbone interact. energy: -1.214 local terms energy: -447.029055 where: bonds (distance) C4'-P energy: -89.391 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -137.254 Dist. restrs. and SS energy: 42.432 (S_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: 268 Temperature: 1.200000 Total energy: -1391.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.544332 (E_RNA) where: Base-Base interactions energy: -1016.125 where: short stacking energy: -404.109 Base-Backbone interact. energy: -1.132 local terms energy: -420.287645 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -87.216 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -135.534 Dist. restrs. and SS energy: 45.791 (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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1265.145432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.145432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.625822 (E_RNA) where: Base-Base interactions energy: -879.119 where: short stacking energy: -357.697 Base-Backbone interact. energy: -0.969 local terms energy: -423.537364 where: bonds (distance) C4'-P energy: -82.822 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -122.094 Dist. restrs. and SS energy: 38.480 (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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1108.129192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.129192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.942537 (E_RNA) where: Base-Base interactions energy: -764.077 where: short stacking energy: -314.371 Base-Backbone interact. energy: 0.296 local terms energy: -379.160739 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -93.500 Dist. restrs. and SS energy: 34.813 (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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1043.679831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.679831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.990101 (E_RNA) where: Base-Base interactions energy: -746.536 where: short stacking energy: -305.222 Base-Backbone interact. energy: 2.770 local terms energy: -351.223923 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -75.227 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -89.703 Dist. restrs. and SS energy: 51.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1654.602544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.602544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.554460 (E_RNA) where: Base-Base interactions energy: -1155.844 where: short stacking energy: -475.923 Base-Backbone interact. energy: 0.767 local terms energy: -543.477582 where: bonds (distance) C4'-P energy: -93.672 bonds (distance) P-C4' energy: -101.503 flat angles C4'-P-C4' energy: -110.234 flat angles P-C4'-P energy: -74.103 tors. eta vs tors. theta energy: -163.966 Dist. restrs. and SS energy: 43.952 (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: 269 Temperature: 0.950000 Total energy: -1577.865975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.865975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.841047 (E_RNA) where: Base-Base interactions energy: -1114.861 where: short stacking energy: -472.845 Base-Backbone interact. energy: -0.277 local terms energy: -494.702140 where: bonds (distance) C4'-P energy: -86.437 bonds (distance) P-C4' energy: -82.940 flat angles C4'-P-C4' energy: -95.828 flat angles P-C4'-P energy: -70.336 tors. eta vs tors. theta energy: -159.161 Dist. restrs. and SS energy: 31.975 (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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1540.287807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.287807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.646710 (E_RNA) where: Base-Base interactions energy: -1086.272 where: short stacking energy: -431.660 Base-Backbone interact. energy: 0.147 local terms energy: -486.522368 where: bonds (distance) C4'-P energy: -85.318 bonds (distance) P-C4' energy: -85.210 flat angles C4'-P-C4' energy: -99.988 flat angles P-C4'-P energy: -67.001 tors. eta vs tors. theta energy: -149.005 Dist. restrs. and SS energy: 32.359 (S_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: 269 Temperature: 1.050000 Total energy: -1492.149156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.958148 (E_RNA) where: Base-Base interactions energy: -1074.919 where: short stacking energy: -441.435 Base-Backbone interact. energy: 2.762 local terms energy: -460.801719 where: bonds (distance) C4'-P energy: -80.775 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -100.638 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -152.130 Dist. restrs. and SS energy: 40.809 (S_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: -1417.449926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.449926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.941982 (E_RNA) where: Base-Base interactions energy: -978.376 where: short stacking energy: -402.243 Base-Backbone interact. energy: 0.659 local terms energy: -471.224849 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -89.705 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -143.361 Dist. restrs. and SS energy: 31.492 (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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1441.105638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.105638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.564776 (E_RNA) where: Base-Base interactions energy: -1025.787 where: short stacking energy: -424.791 Base-Backbone interact. energy: -0.750 local terms energy: -456.027734 where: bonds (distance) C4'-P energy: -83.793 bonds (distance) P-C4' energy: -81.019 flat angles C4'-P-C4' energy: -92.094 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -147.500 Dist. restrs. and SS energy: 41.459 (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: 269 Temperature: 1.200000 Total energy: -1373.250148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.250148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.481365 (E_RNA) where: Base-Base interactions energy: -941.474 where: short stacking energy: -402.674 Base-Backbone interact. energy: 0.365 local terms energy: -463.372127 where: bonds (distance) C4'-P energy: -83.436 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -92.923 flat angles P-C4'-P energy: -70.174 tors. eta vs tors. theta energy: -138.659 Dist. restrs. and SS energy: 31.231 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1288.060245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.060245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.854433 (E_RNA) where: Base-Base interactions energy: -907.002 where: short stacking energy: -377.415 Base-Backbone interact. energy: 2.149 local terms energy: -422.001138 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -84.290 flat angles C4'-P-C4' energy: -83.366 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -133.960 Dist. restrs. and SS energy: 38.794 (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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1059.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.762910 (E_RNA) where: Base-Base interactions energy: -767.640 where: short stacking energy: -304.894 Base-Backbone interact. energy: 1.795 local terms energy: -331.917395 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -73.048 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -85.425 Dist. restrs. and SS energy: 38.453 (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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -980.797218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.797218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.147663 (E_RNA) where: Base-Base interactions energy: -704.528 where: short stacking energy: -295.878 Base-Backbone interact. energy: 1.984 local terms energy: -329.603704 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -92.976 Dist. restrs. and SS energy: 51.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1649.468346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.468346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.319608 (E_RNA) where: Base-Base interactions energy: -1177.294 where: short stacking energy: -504.170 Base-Backbone interact. energy: -0.929 local terms energy: -517.097248 where: bonds (distance) C4'-P energy: -86.401 bonds (distance) P-C4' energy: -93.106 flat angles C4'-P-C4' energy: -108.154 flat angles P-C4'-P energy: -66.459 tors. eta vs tors. theta energy: -162.977 Dist. restrs. and SS energy: 45.851 (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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1588.122624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.122624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.805909 (E_RNA) where: Base-Base interactions energy: -1112.576 where: short stacking energy: -466.990 Base-Backbone interact. energy: -1.496 local terms energy: -505.734271 where: bonds (distance) C4'-P energy: -86.502 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -104.777 flat angles P-C4'-P energy: -67.602 tors. eta vs tors. theta energy: -155.802 Dist. restrs. and SS energy: 31.683 (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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1532.832423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.832423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.355497 (E_RNA) where: Base-Base interactions energy: -1079.909 where: short stacking energy: -446.811 Base-Backbone interact. energy: -0.936 local terms energy: -490.509720 where: bonds (distance) C4'-P energy: -78.838 bonds (distance) P-C4' energy: -96.088 flat angles C4'-P-C4' energy: -100.648 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -149.707 Dist. restrs. and SS energy: 38.523 (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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1503.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.848044 (E_RNA) where: Base-Base interactions energy: -1065.223 where: short stacking energy: -465.898 Base-Backbone interact. energy: -0.403 local terms energy: -471.222561 where: bonds (distance) C4'-P energy: -81.763 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -90.812 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -155.151 Dist. restrs. and SS energy: 33.711 (S_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: 270 Temperature: 1.100000 Total energy: -1453.348866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.348866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.130789 (E_RNA) where: Base-Base interactions energy: -1053.568 where: short stacking energy: -439.535 Base-Backbone interact. energy: -0.881 local terms energy: -441.681450 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -76.384 flat angles C4'-P-C4' energy: -91.507 flat angles P-C4'-P energy: -67.317 tors. eta vs tors. theta energy: -137.382 Dist. restrs. and SS energy: 42.782 (S_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: 270 Temperature: 1.150000 Total energy: -1367.465733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.465733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.994403 (E_RNA) where: Base-Base interactions energy: -967.248 where: short stacking energy: -405.818 Base-Backbone interact. energy: -1.678 local terms energy: -432.068710 where: bonds (distance) C4'-P energy: -72.010 bonds (distance) P-C4' energy: -80.416 flat angles C4'-P-C4' energy: -87.691 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 33.529 (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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1339.204332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.204332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.072201 (E_RNA) where: Base-Base interactions energy: -938.894 where: short stacking energy: -390.696 Base-Backbone interact. energy: -0.586 local terms energy: -432.592224 where: bonds (distance) C4'-P energy: -77.379 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -88.271 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -136.116 Dist. restrs. and SS energy: 32.868 (S_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: 270 Temperature: 1.250000 Total energy: -1272.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.447646 (E_RNA) where: Base-Base interactions energy: -903.516 where: short stacking energy: -355.543 Base-Backbone interact. energy: -0.517 local terms energy: -402.414780 where: bonds (distance) C4'-P energy: -62.639 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -53.860 tors. eta vs tors. theta energy: -123.475 Dist. restrs. and SS energy: 33.893 (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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1054.936169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.936169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.492260 (E_RNA) where: Base-Base interactions energy: -752.657 where: short stacking energy: -293.360 Base-Backbone interact. energy: -1.814 local terms energy: -347.021263 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -86.607 Dist. restrs. and SS energy: 46.556 (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: 270 Temperature: 1.350000 Total energy: -952.373888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.373888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.086251 (E_RNA) where: Base-Base interactions energy: -684.848 where: short stacking energy: -267.475 Base-Backbone interact. energy: -1.651 local terms energy: -304.587289 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: 38.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1637.675655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.675655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.960843 (E_RNA) where: Base-Base interactions energy: -1161.943 where: short stacking energy: -476.815 Base-Backbone interact. energy: 0.385 local terms energy: -520.403280 where: bonds (distance) C4'-P energy: -85.543 bonds (distance) P-C4' energy: -101.881 flat angles C4'-P-C4' energy: -102.733 flat angles P-C4'-P energy: -74.414 tors. eta vs tors. theta energy: -155.833 Dist. restrs. and SS energy: 44.285 (S_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: 271 Temperature: 0.950000 Total energy: -1582.254565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.254565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.885856 (E_RNA) where: Base-Base interactions energy: -1109.514 where: short stacking energy: -471.422 Base-Backbone interact. energy: -1.289 local terms energy: -504.083103 where: bonds (distance) C4'-P energy: -85.711 bonds (distance) P-C4' energy: -95.519 flat angles C4'-P-C4' energy: -102.288 flat angles P-C4'-P energy: -62.843 tors. eta vs tors. theta energy: -157.722 Dist. restrs. and SS energy: 32.631 (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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1523.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.387792 (E_RNA) where: Base-Base interactions energy: -1092.593 where: short stacking energy: -448.698 Base-Backbone interact. energy: 1.123 local terms energy: -473.917098 where: bonds (distance) C4'-P energy: -84.142 bonds (distance) P-C4' energy: -81.228 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -141.585 Dist. restrs. and SS energy: 42.124 (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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1473.708909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.708909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.357356 (E_RNA) where: Base-Base interactions energy: -1059.019 where: short stacking energy: -439.503 Base-Backbone interact. energy: -1.156 local terms energy: -457.182726 where: bonds (distance) C4'-P energy: -73.185 bonds (distance) P-C4' energy: -83.534 flat angles C4'-P-C4' energy: -101.183 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -146.922 Dist. restrs. and SS energy: 43.648 (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: 271 Temperature: 1.100000 Total energy: -1479.610104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.610104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.553951 (E_RNA) where: Base-Base interactions energy: -1047.533 where: short stacking energy: -438.132 Base-Backbone interact. energy: -1.453 local terms energy: -459.567796 where: bonds (distance) C4'-P energy: -76.783 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -91.947 flat angles P-C4'-P energy: -64.076 tors. eta vs tors. theta energy: -143.687 Dist. restrs. and SS energy: 28.944 (S_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: 271 Temperature: 1.150000 Total energy: -1378.907657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.907657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.109190 (E_RNA) where: Base-Base interactions energy: -962.256 where: short stacking energy: -406.266 Base-Backbone interact. energy: -0.693 local terms energy: -451.160533 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -89.659 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -137.327 Dist. restrs. and SS energy: 35.202 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1381.850287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.850287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.557118 (E_RNA) where: Base-Base interactions energy: -973.821 where: short stacking energy: -395.211 Base-Backbone interact. energy: -0.490 local terms energy: -442.246364 where: bonds (distance) C4'-P energy: -83.669 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -147.165 Dist. restrs. and SS energy: 34.707 (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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1294.622844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.622844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655711 (E_RNA) where: Base-Base interactions energy: -938.979 where: short stacking energy: -404.279 Base-Backbone interact. energy: 2.069 local terms energy: -393.745604 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -81.946 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -128.568 Dist. restrs. and SS energy: 36.033 (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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1111.812397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.225219 (E_RNA) where: Base-Base interactions energy: -778.425 where: short stacking energy: -301.918 Base-Backbone interact. energy: 0.150 local terms energy: -372.950819 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -82.828 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -101.325 Dist. restrs. and SS energy: 39.413 (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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1007.560880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.560880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.802103 (E_RNA) where: Base-Base interactions energy: -704.035 where: short stacking energy: -281.772 Base-Backbone interact. energy: 2.000 local terms energy: -357.766830 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 52.241 (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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1621.457518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.457518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.082604 (E_RNA) where: Base-Base interactions energy: -1169.356 where: short stacking energy: -481.673 Base-Backbone interact. energy: -1.197 local terms energy: -495.529878 where: bonds (distance) C4'-P energy: -87.853 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -163.925 Dist. restrs. and SS energy: 44.625 (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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1580.476290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.476290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.923122 (E_RNA) where: Base-Base interactions energy: -1103.823 where: short stacking energy: -463.775 Base-Backbone interact. energy: 0.130 local terms energy: -505.230207 where: bonds (distance) C4'-P energy: -90.936 bonds (distance) P-C4' energy: -93.608 flat angles C4'-P-C4' energy: -102.151 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -154.891 Dist. restrs. and SS energy: 28.447 (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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1518.347533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.347533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.428096 (E_RNA) where: Base-Base interactions energy: -1063.211 where: short stacking energy: -433.427 Base-Backbone interact. energy: -1.308 local terms energy: -492.909634 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -80.414 flat angles C4'-P-C4' energy: -101.890 flat angles P-C4'-P energy: -73.310 tors. eta vs tors. theta energy: -150.383 Dist. restrs. and SS energy: 39.081 (S_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: 272 Temperature: 1.050000 Total energy: -1489.872278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.872278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.740658 (E_RNA) where: Base-Base interactions energy: -1060.332 where: short stacking energy: -453.640 Base-Backbone interact. energy: -1.157 local terms energy: -474.251799 where: bonds (distance) C4'-P energy: -74.840 bonds (distance) P-C4' energy: -91.762 flat angles C4'-P-C4' energy: -105.283 flat angles P-C4'-P energy: -62.190 tors. eta vs tors. theta energy: -140.177 Dist. restrs. and SS energy: 45.868 (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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1393.635142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.635142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.518139 (E_RNA) where: Base-Base interactions energy: -999.380 where: short stacking energy: -417.622 Base-Backbone interact. energy: 1.038 local terms energy: -431.176100 where: bonds (distance) C4'-P energy: -74.848 bonds (distance) P-C4' energy: -84.195 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -131.225 Dist. restrs. and SS energy: 35.883 (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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1403.716219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.716219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.221739 (E_RNA) where: Base-Base interactions energy: -985.254 where: short stacking energy: -407.985 Base-Backbone interact. energy: 2.263 local terms energy: -453.230080 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -87.458 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -145.591 Dist. restrs. and SS energy: 32.506 (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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1419.082115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.082115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.778029 (E_RNA) where: Base-Base interactions energy: -1021.357 where: short stacking energy: -444.918 Base-Backbone interact. energy: -1.107 local terms energy: -430.313960 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -96.101 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -149.145 Dist. restrs. and SS energy: 33.696 (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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1318.432334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.940958 (E_RNA) where: Base-Base interactions energy: -952.083 where: short stacking energy: -384.166 Base-Backbone interact. energy: -0.306 local terms energy: -399.551534 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -133.637 Dist. restrs. and SS energy: 33.509 (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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1142.038342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.038342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.925634 (E_RNA) where: Base-Base interactions energy: -789.357 where: short stacking energy: -323.271 Base-Backbone interact. energy: -1.258 local terms energy: -397.310701 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -104.919 Dist. restrs. and SS energy: 45.887 (S_DIST_RNA) chem. 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: -1026.682809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.682809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.955972 (E_RNA) where: Base-Base interactions energy: -726.382 where: short stacking energy: -310.685 Base-Backbone interact. energy: -0.767 local terms energy: -345.806789 where: bonds (distance) C4'-P energy: -71.396 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: 46.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1624.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.630453 (E_RNA) where: Base-Base interactions energy: -1159.819 where: short stacking energy: -479.553 Base-Backbone interact. energy: -0.282 local terms energy: -506.529178 where: bonds (distance) C4'-P energy: -85.720 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -103.063 flat angles P-C4'-P energy: -67.244 tors. eta vs tors. theta energy: -160.281 Dist. restrs. and SS energy: 41.689 (S_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: 273 Temperature: 0.950000 Total energy: -1570.352427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.352427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.862522 (E_RNA) where: Base-Base interactions energy: -1100.215 where: short stacking energy: -469.286 Base-Backbone interact. energy: -0.487 local terms energy: -497.160677 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -92.236 flat angles C4'-P-C4' energy: -102.148 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -157.514 Dist. restrs. and SS energy: 27.510 (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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1526.735705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.735705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.997154 (E_RNA) where: Base-Base interactions energy: -1081.444 where: short stacking energy: -441.946 Base-Backbone interact. energy: -0.922 local terms energy: -478.631744 where: bonds (distance) C4'-P energy: -74.595 bonds (distance) P-C4' energy: -87.862 flat angles C4'-P-C4' energy: -100.782 flat angles P-C4'-P energy: -69.743 tors. eta vs tors. theta energy: -145.649 Dist. restrs. and SS energy: 34.261 (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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1474.356983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.356983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.343286 (E_RNA) where: Base-Base interactions energy: -1054.983 where: short stacking energy: -451.861 Base-Backbone interact. energy: -0.653 local terms energy: -462.706388 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -81.945 flat angles C4'-P-C4' energy: -99.576 flat angles P-C4'-P energy: -63.061 tors. eta vs tors. theta energy: -144.818 Dist. restrs. and SS energy: 43.986 (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: 273 Temperature: 1.100000 Total energy: -1439.874373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.874373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.361356 (E_RNA) where: Base-Base interactions energy: -1007.021 where: short stacking energy: -402.917 Base-Backbone interact. energy: 0.437 local terms energy: -465.777019 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -75.522 flat angles C4'-P-C4' energy: -99.702 flat angles P-C4'-P energy: -74.113 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: 32.487 (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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1423.793114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.793114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.271961 (E_RNA) where: Base-Base interactions energy: -1025.055 where: short stacking energy: -427.497 Base-Backbone interact. energy: -1.196 local terms energy: -429.021483 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -89.280 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -143.802 Dist. restrs. and SS energy: 31.479 (S_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: 273 Temperature: 1.200000 Total energy: -1390.921168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.921168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.670251 (E_RNA) where: Base-Base interactions energy: -983.916 where: short stacking energy: -416.705 Base-Backbone interact. energy: -0.442 local terms energy: -441.312253 where: bonds (distance) C4'-P energy: -71.097 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -96.640 flat angles P-C4'-P energy: -64.555 tors. eta vs tors. theta energy: -146.275 Dist. restrs. and SS energy: 34.749 (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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1286.828225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.828225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.398482 (E_RNA) where: Base-Base interactions energy: -901.712 where: short stacking energy: -385.594 Base-Backbone interact. energy: -1.761 local terms energy: -419.925478 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -89.818 flat angles C4'-P-C4' energy: -82.690 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -125.771 Dist. restrs. and SS energy: 36.570 (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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1135.761364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.761364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.169558 (E_RNA) where: Base-Base interactions energy: -800.095 where: short stacking energy: -329.275 Base-Backbone interact. energy: -1.834 local terms energy: -382.239820 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -116.113 Dist. restrs. and SS energy: 48.408 (S_DIST_RNA) chem. 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: -964.812559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.812559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.492166 (E_RNA) where: Base-Base interactions energy: -669.938 where: short stacking energy: -284.274 Base-Backbone interact. energy: -2.125 local terms energy: -352.428781 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -76.459 flat angles P-C4'-P energy: -51.377 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: 59.680 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1612.314749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.314749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.771997 (E_RNA) where: Base-Base interactions energy: -1111.206 where: short stacking energy: -467.500 Base-Backbone interact. energy: -1.861 local terms energy: -528.705312 where: bonds (distance) C4'-P energy: -89.946 bonds (distance) P-C4' energy: -89.300 flat angles C4'-P-C4' energy: -111.623 flat angles P-C4'-P energy: -78.034 tors. eta vs tors. theta energy: -159.802 Dist. restrs. and SS energy: 29.457 (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: 274 Temperature: 0.950000 Total energy: -1621.076767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.076767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.439649 (E_RNA) where: Base-Base interactions energy: -1145.369 where: short stacking energy: -466.355 Base-Backbone interact. energy: 0.599 local terms energy: -523.669589 where: bonds (distance) C4'-P energy: -96.677 bonds (distance) P-C4' energy: -94.409 flat angles C4'-P-C4' energy: -102.686 flat angles P-C4'-P energy: -66.787 tors. eta vs tors. theta energy: -163.110 Dist. restrs. and SS energy: 47.363 (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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1520.834283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.834283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.894715 (E_RNA) where: Base-Base interactions energy: -1056.465 where: short stacking energy: -431.878 Base-Backbone interact. energy: -2.603 local terms energy: -497.826269 where: bonds (distance) C4'-P energy: -88.802 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -93.566 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -150.575 Dist. restrs. and SS energy: 36.060 (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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1511.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.347490 (E_RNA) where: Base-Base interactions energy: -1074.660 where: short stacking energy: -445.772 Base-Backbone interact. energy: -2.635 local terms energy: -476.053109 where: bonds (distance) C4'-P energy: -82.196 bonds (distance) P-C4' energy: -86.311 flat angles C4'-P-C4' energy: -93.643 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -146.920 Dist. restrs. and SS energy: 41.413 (S_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: 274 Temperature: 1.100000 Total energy: -1461.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.312742 (E_RNA) where: Base-Base interactions energy: -1025.176 where: short stacking energy: -437.956 Base-Backbone interact. energy: 1.516 local terms energy: -469.652855 where: bonds (distance) C4'-P energy: -73.549 bonds (distance) P-C4' energy: -76.110 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -153.499 Dist. restrs. and SS energy: 31.817 (S_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: 274 Temperature: 1.150000 Total energy: -1416.502471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.502471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.157273 (E_RNA) where: Base-Base interactions energy: -1005.631 where: short stacking energy: -408.335 Base-Backbone interact. energy: -2.158 local terms energy: -441.368442 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -103.360 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -136.348 Dist. restrs. and SS energy: 32.655 (S_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: 274 Temperature: 1.200000 Total energy: -1409.092951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.092951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.760848 (E_RNA) where: Base-Base interactions energy: -1003.091 where: short stacking energy: -411.064 Base-Backbone interact. energy: 1.545 local terms energy: -441.215625 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -86.794 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -142.292 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1300.016621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.016621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.176373 (E_RNA) where: Base-Base interactions energy: -919.326 where: short stacking energy: -371.776 Base-Backbone interact. energy: 1.431 local terms energy: -420.281451 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -89.415 flat angles C4'-P-C4' energy: -91.297 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 38.160 (S_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: 274 Temperature: 1.300000 Total energy: -1134.478094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.478094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.340466 (E_RNA) where: Base-Base interactions energy: -817.126 where: short stacking energy: -324.378 Base-Backbone interact. energy: -0.976 local terms energy: -361.238639 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -75.905 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -111.920 Dist. restrs. and SS energy: 44.862 (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: 274 Temperature: 1.350000 Total energy: -982.154148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.154148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.636475 (E_RNA) where: Base-Base interactions energy: -674.648 where: short stacking energy: -285.119 Base-Backbone interact. energy: -3.101 local terms energy: -349.887232 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 45.482 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1598.167060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.167060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.583280 (E_RNA) where: Base-Base interactions energy: -1128.538 where: short stacking energy: -469.116 Base-Backbone interact. energy: -2.036 local terms energy: -498.009086 where: bonds (distance) C4'-P energy: -88.788 bonds (distance) P-C4' energy: -84.335 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -67.856 tors. eta vs tors. theta energy: -158.804 Dist. restrs. and SS energy: 30.416 (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: 275 Temperature: 0.950000 Total energy: -1601.192159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.192159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.059399 (E_RNA) where: Base-Base interactions energy: -1139.978 where: short stacking energy: -482.016 Base-Backbone interact. energy: -1.307 local terms energy: -502.774602 where: bonds (distance) C4'-P energy: -76.421 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -105.504 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -160.453 Dist. restrs. and SS energy: 42.867 (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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1507.169219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.169219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.589842 (E_RNA) where: Base-Base interactions energy: -1062.624 where: short stacking energy: -439.547 Base-Backbone interact. energy: -0.422 local terms energy: -483.544267 where: bonds (distance) C4'-P energy: -83.900 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -107.838 flat angles P-C4'-P energy: -71.843 tors. eta vs tors. theta energy: -145.287 Dist. restrs. and SS energy: 39.421 (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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1508.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.259972 (E_RNA) where: Base-Base interactions energy: -1077.779 where: short stacking energy: -433.150 Base-Backbone interact. energy: -1.241 local terms energy: -471.240055 where: bonds (distance) C4'-P energy: -88.746 bonds (distance) P-C4' energy: -88.587 flat angles C4'-P-C4' energy: -99.766 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -138.207 Dist. restrs. and SS energy: 41.992 (S_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: 275 Temperature: 1.100000 Total energy: -1440.519486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.519486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.252490 (E_RNA) where: Base-Base interactions energy: -1025.376 where: short stacking energy: -420.618 Base-Backbone interact. energy: -0.904 local terms energy: -445.972507 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -72.001 flat angles C4'-P-C4' energy: -91.537 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -141.089 Dist. restrs. and SS energy: 31.733 (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: 275 Temperature: 1.150000 Total energy: -1417.334540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.334540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.174952 (E_RNA) where: Base-Base interactions energy: -994.691 where: short stacking energy: -414.508 Base-Backbone interact. energy: -1.225 local terms energy: -455.258482 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -79.107 flat angles C4'-P-C4' energy: -94.289 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -144.709 Dist. restrs. and SS energy: 33.840 (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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1335.341807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.341807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.979355 (E_RNA) where: Base-Base interactions energy: -949.242 where: short stacking energy: -377.360 Base-Backbone interact. energy: 1.255 local terms energy: -420.992613 where: bonds (distance) C4'-P energy: -75.395 bonds (distance) P-C4' energy: -85.800 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -129.572 Dist. restrs. and SS energy: 33.638 (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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1287.444612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.444612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.452682 (E_RNA) where: Base-Base interactions energy: -876.378 where: short stacking energy: -368.147 Base-Backbone interact. energy: 0.001 local terms energy: -461.075513 where: bonds (distance) C4'-P energy: -84.223 bonds (distance) P-C4' energy: -86.814 flat angles C4'-P-C4' energy: -90.172 flat angles P-C4'-P energy: -67.908 tors. eta vs tors. theta energy: -131.960 Dist. restrs. and SS energy: 50.008 (S_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: 275 Temperature: 1.300000 Total energy: -1149.403521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.403521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.054158 (E_RNA) where: Base-Base interactions energy: -831.477 where: short stacking energy: -343.562 Base-Backbone interact. energy: -0.535 local terms energy: -358.042330 where: bonds (distance) C4'-P energy: -71.580 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -110.542 Dist. restrs. and SS energy: 40.651 (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: 275 Temperature: 1.350000 Total energy: -1039.295845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.295845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.524416 (E_RNA) where: Base-Base interactions energy: -729.965 where: short stacking energy: -303.387 Base-Backbone interact. energy: 3.211 local terms energy: -358.770974 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -45.478 tors. eta vs tors. theta energy: -102.602 Dist. restrs. and SS energy: 46.229 (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: 276 Temperature: 0.900000 Total energy: -1642.584647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.584647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.686924 (E_RNA) where: Base-Base interactions energy: -1160.331 where: short stacking energy: -488.753 Base-Backbone interact. energy: 2.113 local terms energy: -528.469264 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -83.660 flat angles C4'-P-C4' energy: -108.918 flat angles P-C4'-P energy: -82.668 tors. eta vs tors. theta energy: -165.874 Dist. restrs. and SS energy: 44.102 (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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1562.327091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.327091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.003313 (E_RNA) where: Base-Base interactions energy: -1102.267 where: short stacking energy: -442.648 Base-Backbone interact. energy: -1.212 local terms energy: -489.525014 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -77.464 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -69.600 tors. eta vs tors. theta energy: -153.603 Dist. restrs. and SS energy: 30.676 (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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1521.792564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.792564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.534602 (E_RNA) where: Base-Base interactions energy: -1084.379 where: short stacking energy: -437.444 Base-Backbone interact. energy: -1.062 local terms energy: -474.093590 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -100.083 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -148.260 Dist. restrs. and SS energy: 37.742 (S_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: 276 Temperature: 1.050000 Total energy: -1491.623301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.623301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.746434 (E_RNA) where: Base-Base interactions energy: -1071.025 where: short stacking energy: -448.580 Base-Backbone interact. energy: -0.859 local terms energy: -466.861542 where: bonds (distance) C4'-P energy: -73.544 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -97.405 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -142.249 Dist. restrs. and SS energy: 47.123 (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: 276 Temperature: 1.100000 Total energy: -1441.832049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.832049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.697827 (E_RNA) where: Base-Base interactions energy: -1019.488 where: short stacking energy: -434.792 Base-Backbone interact. energy: -1.677 local terms energy: -452.532291 where: bonds (distance) C4'-P energy: -77.651 bonds (distance) P-C4' energy: -74.438 flat angles C4'-P-C4' energy: -95.803 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: -143.936 Dist. restrs. and SS energy: 31.866 (S_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: 276 Temperature: 1.150000 Total energy: -1425.255578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.255578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.507925 (E_RNA) where: Base-Base interactions energy: -1021.663 where: short stacking energy: -423.779 Base-Backbone interact. energy: -0.941 local terms energy: -434.904009 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -79.267 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -139.960 Dist. restrs. and SS energy: 32.252 (S_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: 276 Temperature: 1.200000 Total energy: -1357.281475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.116787 (E_RNA) where: Base-Base interactions energy: -961.521 where: short stacking energy: -392.555 Base-Backbone interact. energy: -1.809 local terms energy: -431.786646 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: -124.532 Dist. restrs. and SS energy: 37.835 (S_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: 276 Temperature: 1.250000 Total energy: -1256.129252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.129252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.880937 (E_RNA) where: Base-Base interactions energy: -907.223 where: short stacking energy: -364.997 Base-Backbone interact. energy: -2.035 local terms energy: -387.622867 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -128.885 Dist. restrs. and SS energy: 40.752 (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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1082.668147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.668147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.992022 (E_RNA) where: Base-Base interactions energy: -784.844 where: short stacking energy: -328.036 Base-Backbone interact. energy: 4.237 local terms energy: -355.385691 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -90.247 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -102.410 Dist. restrs. and SS energy: 53.324 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1024.972827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.972827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.133387 (E_RNA) where: Base-Base interactions energy: -729.797 where: short stacking energy: -284.405 Base-Backbone interact. energy: -0.761 local terms energy: -342.575610 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: 48.161 (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: 277 Temperature: 0.900000 Total energy: -1639.077143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.077143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.834183 (E_RNA) where: Base-Base interactions energy: -1160.392 where: short stacking energy: -482.451 Base-Backbone interact. energy: -0.922 local terms energy: -519.520130 where: bonds (distance) C4'-P energy: -86.564 bonds (distance) P-C4' energy: -85.651 flat angles C4'-P-C4' energy: -108.459 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -162.690 Dist. restrs. and SS energy: 41.757 (S_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: 277 Temperature: 0.950000 Total energy: -1562.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.797964 (E_RNA) where: Base-Base interactions energy: -1077.456 where: short stacking energy: -463.612 Base-Backbone interact. energy: 3.333 local terms energy: -522.674621 where: bonds (distance) C4'-P energy: -95.363 bonds (distance) P-C4' energy: -94.112 flat angles C4'-P-C4' energy: -102.363 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -155.405 Dist. restrs. and SS energy: 34.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1548.252650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.252650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.633620 (E_RNA) where: Base-Base interactions energy: -1092.112 where: short stacking energy: -461.394 Base-Backbone interact. energy: 0.747 local terms energy: -491.268484 where: bonds (distance) C4'-P energy: -81.981 bonds (distance) P-C4' energy: -86.690 flat angles C4'-P-C4' energy: -100.070 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -157.878 Dist. restrs. and SS energy: 34.381 (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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1483.242532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.242532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.226798 (E_RNA) where: Base-Base interactions energy: -1040.362 where: short stacking energy: -426.157 Base-Backbone interact. energy: 0.844 local terms energy: -474.708976 where: bonds (distance) C4'-P energy: -86.620 bonds (distance) P-C4' energy: -70.520 flat angles C4'-P-C4' energy: -105.700 flat angles P-C4'-P energy: -66.409 tors. eta vs tors. theta energy: -145.459 Dist. restrs. and SS energy: 30.984 (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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1440.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.435633 (E_RNA) where: Base-Base interactions energy: -1040.558 where: short stacking energy: -423.625 Base-Backbone interact. energy: 0.052 local terms energy: -441.928904 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -96.614 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -132.060 Dist. restrs. and SS energy: 42.312 (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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1401.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.355875 (E_RNA) where: Base-Base interactions energy: -1007.065 where: short stacking energy: -420.590 Base-Backbone interact. energy: 4.020 local terms energy: -427.311557 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -83.830 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -143.708 Dist. restrs. and SS energy: 28.664 (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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1363.896177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.896177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.894003 (E_RNA) where: Base-Base interactions energy: -983.729 where: short stacking energy: -401.974 Base-Backbone interact. energy: -0.203 local terms energy: -414.961988 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -67.429 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -135.767 Dist. restrs. and SS energy: 34.998 (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: 277 Temperature: 1.250000 Total energy: -1259.072865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.072865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.817537 (E_RNA) where: Base-Base interactions energy: -903.413 where: short stacking energy: -350.890 Base-Backbone interact. energy: 0.383 local terms energy: -386.786915 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -116.804 Dist. restrs. and SS energy: 30.745 (S_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: 277 Temperature: 1.300000 Total energy: -1143.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.417864 (E_RNA) where: Base-Base interactions energy: -801.759 where: short stacking energy: -318.969 Base-Backbone interact. energy: -0.859 local terms energy: -392.799817 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -95.112 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -112.089 Dist. restrs. and SS energy: 52.373 (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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -999.230159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.230159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.372261 (E_RNA) where: Base-Base interactions energy: -685.141 where: short stacking energy: -292.193 Base-Backbone interact. energy: 0.153 local terms energy: -358.385096 where: bonds (distance) C4'-P energy: -77.303 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -105.095 Dist. restrs. and SS energy: 44.142 (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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1651.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.950034 (E_RNA) where: Base-Base interactions energy: -1180.754 where: short stacking energy: -497.488 Base-Backbone interact. energy: 1.850 local terms energy: -519.046915 where: bonds (distance) C4'-P energy: -84.064 bonds (distance) P-C4' energy: -100.855 flat angles C4'-P-C4' energy: -105.570 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -165.143 Dist. restrs. and SS energy: 46.467 (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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1563.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.593732 (E_RNA) where: Base-Base interactions energy: -1101.754 where: short stacking energy: -459.779 Base-Backbone interact. energy: -2.377 local terms energy: -496.462860 where: bonds (distance) C4'-P energy: -87.378 bonds (distance) P-C4' energy: -76.762 flat angles C4'-P-C4' energy: -97.846 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -152.505 Dist. restrs. and SS energy: 37.075 (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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1526.793247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.793247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.482060 (E_RNA) where: Base-Base interactions energy: -1075.694 where: short stacking energy: -446.422 Base-Backbone interact. energy: -1.485 local terms energy: -480.303222 where: bonds (distance) C4'-P energy: -83.104 bonds (distance) P-C4' energy: -78.000 flat angles C4'-P-C4' energy: -97.094 flat angles P-C4'-P energy: -70.910 tors. eta vs tors. theta energy: -151.195 Dist. restrs. and SS energy: 30.689 (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: 278 Temperature: 1.050000 Total energy: -1509.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.752314 (E_RNA) where: Base-Base interactions energy: -1081.257 where: short stacking energy: -457.774 Base-Backbone interact. energy: -1.948 local terms energy: -460.547832 where: bonds (distance) C4'-P energy: -79.769 bonds (distance) P-C4' energy: -82.906 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -63.948 tors. eta vs tors. theta energy: -147.139 Dist. restrs. and SS energy: 33.842 (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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1451.014243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.014243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.324246 (E_RNA) where: Base-Base interactions energy: -1050.022 where: short stacking energy: -434.984 Base-Backbone interact. energy: 3.287 local terms energy: -448.589484 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -71.821 flat angles C4'-P-C4' energy: -86.290 flat angles P-C4'-P energy: -68.368 tors. eta vs tors. theta energy: -140.478 Dist. restrs. and SS energy: 44.310 (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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1444.907536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.907536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.417482 (E_RNA) where: Base-Base interactions energy: -1026.032 where: short stacking energy: -443.348 Base-Backbone interact. energy: -0.417 local terms energy: -450.968983 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -98.238 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -153.570 Dist. restrs. and SS energy: 32.510 (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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1320.185990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.185990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.689009 (E_RNA) where: Base-Base interactions energy: -944.904 where: short stacking energy: -402.545 Base-Backbone interact. energy: 0.976 local terms energy: -415.761446 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -76.028 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -134.294 Dist. restrs. and SS energy: 39.503 (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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1267.490802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.490802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.149822 (E_RNA) where: Base-Base interactions energy: -899.984 where: short stacking energy: -359.831 Base-Backbone interact. energy: 0.439 local terms energy: -404.604133 where: bonds (distance) C4'-P energy: -76.508 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -67.692 flat angles P-C4'-P energy: -64.413 tors. eta vs tors. theta energy: -120.661 Dist. restrs. and SS energy: 36.659 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1127.514086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.514086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.984231 (E_RNA) where: Base-Base interactions energy: -796.903 where: short stacking energy: -329.037 Base-Backbone interact. energy: -1.143 local terms energy: -378.938235 where: bonds (distance) C4'-P energy: -74.377 bonds (distance) P-C4' energy: -71.570 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -106.424 Dist. restrs. and SS energy: 49.470 (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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -990.731014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.731014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.390533 (E_RNA) where: Base-Base interactions energy: -713.813 where: short stacking energy: -301.103 Base-Backbone interact. energy: -1.666 local terms energy: -320.911437 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -89.896 Dist. restrs. and SS energy: 45.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1650.273095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.068209 (E_RNA) where: Base-Base interactions energy: -1181.513 where: short stacking energy: -500.736 Base-Backbone interact. energy: -1.463 local terms energy: -513.091984 where: bonds (distance) C4'-P energy: -82.673 bonds (distance) P-C4' energy: -89.006 flat angles C4'-P-C4' energy: -110.043 flat angles P-C4'-P energy: -70.310 tors. eta vs tors. theta energy: -161.060 Dist. restrs. and SS energy: 45.795 (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: 279 Temperature: 0.950000 Total energy: -1562.515750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.515750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.485940 (E_RNA) where: Base-Base interactions energy: -1092.419 where: short stacking energy: -462.905 Base-Backbone interact. energy: -0.129 local terms energy: -501.938014 where: bonds (distance) C4'-P energy: -84.374 bonds (distance) P-C4' energy: -95.051 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -61.683 tors. eta vs tors. theta energy: -154.552 Dist. restrs. and SS energy: 31.970 (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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1519.660332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.660332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.817410 (E_RNA) where: Base-Base interactions energy: -1061.952 where: short stacking energy: -467.582 Base-Backbone interact. energy: 6.769 local terms energy: -497.633946 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -105.956 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -151.430 Dist. restrs. and SS energy: 33.157 (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: 279 Temperature: 1.050000 Total energy: -1510.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.084365 (E_RNA) where: Base-Base interactions energy: -1067.961 where: short stacking energy: -439.726 Base-Backbone interact. energy: -1.448 local terms energy: -482.675355 where: bonds (distance) C4'-P energy: -91.061 bonds (distance) P-C4' energy: -80.108 flat angles C4'-P-C4' energy: -96.248 flat angles P-C4'-P energy: -70.847 tors. eta vs tors. theta energy: -144.411 Dist. restrs. and SS energy: 41.653 (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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1470.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.360957 (E_RNA) where: Base-Base interactions energy: -1031.612 where: short stacking energy: -429.564 Base-Backbone interact. energy: -1.213 local terms energy: -472.535096 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -81.466 flat angles C4'-P-C4' energy: -100.125 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -150.661 Dist. restrs. and SS energy: 34.740 (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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1433.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.397706 (E_RNA) where: Base-Base interactions energy: -1027.350 where: short stacking energy: -439.628 Base-Backbone interact. energy: -0.315 local terms energy: -445.733376 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -91.892 flat angles P-C4'-P energy: -66.443 tors. eta vs tors. theta energy: -148.574 Dist. restrs. and SS energy: 40.031 (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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1331.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.907951 (E_RNA) where: Base-Base interactions energy: -924.852 where: short stacking energy: -387.105 Base-Backbone interact. energy: 2.741 local terms energy: -447.797229 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -89.507 flat angles C4'-P-C4' energy: -92.409 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -128.753 Dist. restrs. and SS energy: 38.809 (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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1239.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.465253 (E_RNA) where: Base-Base interactions energy: -874.166 where: short stacking energy: -349.733 Base-Backbone interact. energy: -1.215 local terms energy: -405.083827 where: bonds (distance) C4'-P energy: -73.474 bonds (distance) P-C4' energy: -81.105 flat angles C4'-P-C4' energy: -83.247 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -112.115 Dist. restrs. and SS energy: 40.540 (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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1091.147329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.147329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.619403 (E_RNA) where: Base-Base interactions energy: -806.073 where: short stacking energy: -302.777 Base-Backbone interact. energy: -0.318 local terms energy: -336.228587 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 51.472 (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: 279 Temperature: 1.350000 Total energy: -997.332578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.332578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.837908 (E_RNA) where: Base-Base interactions energy: -663.513 where: short stacking energy: -292.966 Base-Backbone interact. energy: -2.053 local terms energy: -374.271480 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -76.650 flat angles P-C4'-P energy: -50.459 tors. eta vs tors. theta energy: -95.129 Dist. restrs. and SS energy: 42.505 (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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1636.057115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.057115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.188922 (E_RNA) where: Base-Base interactions energy: -1164.767 where: short stacking energy: -491.891 Base-Backbone interact. energy: -1.414 local terms energy: -514.007500 where: bonds (distance) C4'-P energy: -85.593 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -106.274 flat angles P-C4'-P energy: -73.975 tors. eta vs tors. theta energy: -163.891 Dist. restrs. and SS energy: 44.132 (S_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: 280 Temperature: 0.950000 Total energy: -1572.751473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.751473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.474912 (E_RNA) where: Base-Base interactions energy: -1104.529 where: short stacking energy: -450.251 Base-Backbone interact. energy: -0.645 local terms energy: -496.301378 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -92.517 flat angles C4'-P-C4' energy: -109.013 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -158.157 Dist. restrs. and SS energy: 28.723 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1502.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.207482 (E_RNA) where: Base-Base interactions energy: -1071.220 where: short stacking energy: -445.152 Base-Backbone interact. energy: 0.646 local terms energy: -474.633986 where: bonds (distance) C4'-P energy: -83.400 bonds (distance) P-C4' energy: -76.759 flat angles C4'-P-C4' energy: -97.035 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -148.185 Dist. restrs. and SS energy: 42.906 (S_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: 280 Temperature: 1.050000 Total energy: -1507.275185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.275185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.638552 (E_RNA) where: Base-Base interactions energy: -1062.093 where: short stacking energy: -441.702 Base-Backbone interact. energy: 4.531 local terms energy: -486.076875 where: bonds (distance) C4'-P energy: -83.936 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -89.359 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -146.787 Dist. restrs. and SS energy: 36.363 (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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1455.752549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.752549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.184784 (E_RNA) where: Base-Base interactions energy: -1026.050 where: short stacking energy: -417.672 Base-Backbone interact. energy: -2.537 local terms energy: -459.597595 where: bonds (distance) C4'-P energy: -83.957 bonds (distance) P-C4' energy: -83.583 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -144.052 Dist. restrs. and SS energy: 32.432 (S_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: 280 Temperature: 1.150000 Total energy: -1440.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.936216 (E_RNA) where: Base-Base interactions energy: -1035.032 where: short stacking energy: -439.107 Base-Backbone interact. energy: 2.833 local terms energy: -439.737259 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -88.889 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -150.475 Dist. restrs. and SS energy: 31.213 (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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1344.794721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.794721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.548814 (E_RNA) where: Base-Base interactions energy: -935.977 where: short stacking energy: -376.372 Base-Backbone interact. energy: -1.239 local terms energy: -447.332782 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -97.137 flat angles P-C4'-P energy: -71.691 tors. eta vs tors. theta energy: -127.251 Dist. restrs. and SS energy: 39.754 (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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1243.562084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.562084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.126576 (E_RNA) where: Base-Base interactions energy: -883.445 where: short stacking energy: -371.752 Base-Backbone interact. energy: -0.605 local terms energy: -403.076784 where: bonds (distance) C4'-P energy: -72.661 bonds (distance) P-C4' energy: -74.691 flat angles C4'-P-C4' energy: -79.877 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 43.564 (S_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: 280 Temperature: 1.300000 Total energy: -1094.240339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.240339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.863578 (E_RNA) where: Base-Base interactions energy: -759.704 where: short stacking energy: -334.678 Base-Backbone interact. energy: -1.676 local terms energy: -380.482944 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -107.934 Dist. restrs. and SS energy: 47.623 (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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1020.211723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.697150 (E_RNA) where: Base-Base interactions energy: -704.480 where: short stacking energy: -276.888 Base-Backbone interact. energy: -1.951 local terms energy: -352.266274 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -78.536 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 38.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1653.674826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.674826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.575389 (E_RNA) where: Base-Base interactions energy: -1162.965 where: short stacking energy: -481.738 Base-Backbone interact. energy: -1.289 local terms energy: -534.321682 where: bonds (distance) C4'-P energy: -87.724 bonds (distance) P-C4' energy: -85.259 flat angles C4'-P-C4' energy: -117.503 flat angles P-C4'-P energy: -79.009 tors. eta vs tors. theta energy: -164.827 Dist. restrs. and SS energy: 44.901 (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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1566.566081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.566081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.521801 (E_RNA) where: Base-Base interactions energy: -1108.592 where: short stacking energy: -473.477 Base-Backbone interact. energy: -1.413 local terms energy: -490.516169 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -103.992 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -153.014 Dist. restrs. and SS energy: 33.956 (S_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: 281 Temperature: 1.000000 Total energy: -1505.274231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.274231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.409797 (E_RNA) where: Base-Base interactions energy: -1070.737 where: short stacking energy: -456.172 Base-Backbone interact. energy: -0.462 local terms energy: -480.211102 where: bonds (distance) C4'-P energy: -91.324 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -94.933 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -138.488 Dist. restrs. and SS energy: 46.136 (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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1480.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.745366 (E_RNA) where: Base-Base interactions energy: -1026.461 where: short stacking energy: -419.807 Base-Backbone interact. energy: 2.496 local terms energy: -488.780178 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -106.005 flat angles P-C4'-P energy: -68.756 tors. eta vs tors. theta energy: -148.793 Dist. restrs. and SS energy: 32.650 (S_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: 281 Temperature: 1.100000 Total energy: -1478.588562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.588562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.868276 (E_RNA) where: Base-Base interactions energy: -1042.564 where: short stacking energy: -426.460 Base-Backbone interact. energy: -4.117 local terms energy: -468.187698 where: bonds (distance) C4'-P energy: -73.091 bonds (distance) P-C4' energy: -87.626 flat angles C4'-P-C4' energy: -102.229 flat angles P-C4'-P energy: -64.641 tors. eta vs tors. theta energy: -140.600 Dist. restrs. and SS energy: 36.280 (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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1441.409870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.048455 (E_RNA) where: Base-Base interactions energy: -1034.741 where: short stacking energy: -413.119 Base-Backbone interact. energy: -0.435 local terms energy: -438.872320 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -78.300 flat angles C4'-P-C4' energy: -92.493 flat angles P-C4'-P energy: -54.645 tors. eta vs tors. theta energy: -140.641 Dist. restrs. and SS energy: 32.639 (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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1350.698351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.698351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.665339 (E_RNA) where: Base-Base interactions energy: -974.073 where: short stacking energy: -396.368 Base-Backbone interact. energy: -1.062 local terms energy: -418.529685 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -96.721 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -131.659 Dist. restrs. and SS energy: 42.967 (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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1243.548566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.548566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.756305 (E_RNA) where: Base-Base interactions energy: -857.232 where: short stacking energy: -372.375 Base-Backbone interact. energy: -0.550 local terms energy: -427.974509 where: bonds (distance) C4'-P energy: -79.990 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -66.592 tors. eta vs tors. theta energy: -125.684 Dist. restrs. and SS energy: 42.208 (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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1175.031264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.031264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.664943 (E_RNA) where: Base-Base interactions energy: -846.361 where: short stacking energy: -342.691 Base-Backbone interact. energy: 1.989 local terms energy: -379.292319 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 48.634 (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: 281 Temperature: 1.350000 Total energy: -970.442564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.995159 (E_RNA) where: Base-Base interactions energy: -676.454 where: short stacking energy: -291.701 Base-Backbone interact. energy: 2.974 local terms energy: -349.514538 where: bonds (distance) C4'-P energy: -68.651 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -75.895 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 52.553 (S_DIST_RNA) chem. 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: -1637.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.187491 (E_RNA) where: Base-Base interactions energy: -1153.595 where: short stacking energy: -477.441 Base-Backbone interact. energy: -1.141 local terms energy: -525.452050 where: bonds (distance) C4'-P energy: -87.957 bonds (distance) P-C4' energy: -93.064 flat angles C4'-P-C4' energy: -109.361 flat angles P-C4'-P energy: -71.351 tors. eta vs tors. theta energy: -163.718 Dist. restrs. and SS energy: 42.570 (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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1566.710017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.710017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.075165 (E_RNA) where: Base-Base interactions energy: -1116.171 where: short stacking energy: -469.135 Base-Backbone interact. energy: -1.123 local terms energy: -480.780543 where: bonds (distance) C4'-P energy: -83.431 bonds (distance) P-C4' energy: -81.431 flat angles C4'-P-C4' energy: -107.879 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -157.750 Dist. restrs. and SS energy: 31.365 (S_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: 282 Temperature: 1.000000 Total energy: -1536.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.133250 (E_RNA) where: Base-Base interactions energy: -1096.461 where: short stacking energy: -439.564 Base-Backbone interact. energy: 0.344 local terms energy: -474.016224 where: bonds (distance) C4'-P energy: -83.615 bonds (distance) P-C4' energy: -87.442 flat angles C4'-P-C4' energy: -99.662 flat angles P-C4'-P energy: -60.463 tors. eta vs tors. theta energy: -142.834 Dist. restrs. and SS energy: 33.977 (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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1492.943672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.943672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.647345 (E_RNA) where: Base-Base interactions energy: -1091.151 where: short stacking energy: -452.039 Base-Backbone interact. energy: 2.409 local terms energy: -448.904886 where: bonds (distance) C4'-P energy: -78.140 bonds (distance) P-C4' energy: -77.461 flat angles C4'-P-C4' energy: -97.044 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -140.335 Dist. restrs. and SS energy: 44.704 (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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1482.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.473627 (E_RNA) where: Base-Base interactions energy: -1049.237 where: short stacking energy: -429.339 Base-Backbone interact. energy: -2.340 local terms energy: -467.896113 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -97.395 flat angles P-C4'-P energy: -72.341 tors. eta vs tors. theta energy: -142.887 Dist. restrs. and SS energy: 36.807 (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: 282 Temperature: 1.150000 Total energy: -1456.012630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.012630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.046467 (E_RNA) where: Base-Base interactions energy: -1046.296 where: short stacking energy: -436.632 Base-Backbone interact. energy: 0.117 local terms energy: -441.867276 where: bonds (distance) C4'-P energy: -78.150 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -86.354 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -144.703 Dist. restrs. and SS energy: 32.034 (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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1293.993630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.993630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.089466 (E_RNA) where: Base-Base interactions energy: -962.575 where: short stacking energy: -396.813 Base-Backbone interact. energy: 0.451 local terms energy: -366.965373 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -73.124 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -131.388 Dist. restrs. and SS energy: 35.096 (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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1246.000410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.000410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.426651 (E_RNA) where: Base-Base interactions energy: -855.548 where: short stacking energy: -357.549 Base-Backbone interact. energy: -0.875 local terms energy: -432.003155 where: bonds (distance) C4'-P energy: -89.000 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -92.289 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -118.199 Dist. restrs. and SS energy: 42.426 (S_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: 282 Temperature: 1.300000 Total energy: -1154.338592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.338592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.336446 (E_RNA) where: Base-Base interactions energy: -819.727 where: short stacking energy: -322.525 Base-Backbone interact. energy: -0.918 local terms energy: -379.692057 where: bonds (distance) C4'-P energy: -65.516 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -91.832 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -99.260 Dist. restrs. and SS energy: 45.998 (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: 282 Temperature: 1.350000 Total energy: -1004.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.744125 (E_RNA) where: Base-Base interactions energy: -681.135 where: short stacking energy: -285.050 Base-Backbone interact. energy: -0.003 local terms energy: -365.606253 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -85.687 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -94.344 Dist. restrs. and SS energy: 42.411 (S_DIST_RNA) chem. 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: -1643.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.061886 (E_RNA) where: Base-Base interactions energy: -1159.060 where: short stacking energy: -475.673 Base-Backbone interact. energy: 1.857 local terms energy: -526.858908 where: bonds (distance) C4'-P energy: -91.485 bonds (distance) P-C4' energy: -95.232 flat angles C4'-P-C4' energy: -102.512 flat angles P-C4'-P energy: -76.913 tors. eta vs tors. theta energy: -160.717 Dist. restrs. and SS energy: 40.314 (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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1571.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.838319 (E_RNA) where: Base-Base interactions energy: -1111.788 where: short stacking energy: -459.046 Base-Backbone interact. energy: -1.054 local terms energy: -491.996264 where: bonds (distance) C4'-P energy: -85.839 bonds (distance) P-C4' energy: -91.523 flat angles C4'-P-C4' energy: -94.946 flat angles P-C4'-P energy: -70.116 tors. eta vs tors. theta energy: -149.573 Dist. restrs. and SS energy: 33.391 (S_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: 283 Temperature: 1.000000 Total energy: -1527.909939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.909939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.762505 (E_RNA) where: Base-Base interactions energy: -1075.400 where: short stacking energy: -455.407 Base-Backbone interact. energy: -0.806 local terms energy: -482.556160 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -86.326 flat angles C4'-P-C4' energy: -105.451 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -149.185 Dist. restrs. and SS energy: 30.853 (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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1501.340031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.340031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.109058 (E_RNA) where: Base-Base interactions energy: -1048.665 where: short stacking energy: -446.707 Base-Backbone interact. energy: -2.727 local terms energy: -487.717431 where: bonds (distance) C4'-P energy: -81.415 bonds (distance) P-C4' energy: -81.244 flat angles C4'-P-C4' energy: -103.915 flat angles P-C4'-P energy: -66.311 tors. eta vs tors. theta energy: -154.832 Dist. restrs. and SS energy: 37.769 (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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1436.006437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.006437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.434228 (E_RNA) where: Base-Base interactions energy: -1039.178 where: short stacking energy: -425.761 Base-Backbone interact. energy: -1.063 local terms energy: -438.192940 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -135.859 Dist. restrs. and SS energy: 42.428 (S_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: 283 Temperature: 1.150000 Total energy: -1443.549266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.549266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.121247 (E_RNA) where: Base-Base interactions energy: -1039.571 where: short stacking energy: -432.828 Base-Backbone interact. energy: -1.409 local terms energy: -433.141035 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -83.102 flat angles C4'-P-C4' energy: -87.783 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -146.885 Dist. restrs. and SS energy: 30.572 (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: 283 Temperature: 1.200000 Total energy: -1322.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.192344 (E_RNA) where: Base-Base interactions energy: -936.006 where: short stacking energy: -384.547 Base-Backbone interact. energy: 0.166 local terms energy: -431.351797 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -132.310 Dist. restrs. and SS energy: 44.392 (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: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1278.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.333079 (E_RNA) where: Base-Base interactions energy: -938.494 where: short stacking energy: -377.321 Base-Backbone interact. energy: -0.804 local terms energy: -381.035539 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -63.589 flat angles C4'-P-C4' energy: -89.215 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -121.372 Dist. restrs. and SS energy: 42.138 (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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1073.289369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.289369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.880256 (E_RNA) where: Base-Base interactions energy: -746.969 where: short stacking energy: -307.394 Base-Backbone interact. energy: 3.030 local terms energy: -375.942148 where: bonds (distance) C4'-P energy: -82.980 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -68.818 flat angles P-C4'-P energy: -55.743 tors. eta vs tors. theta energy: -88.611 Dist. restrs. and SS energy: 46.591 (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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1013.240890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.240890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.004140 (E_RNA) where: Base-Base interactions energy: -704.821 where: short stacking energy: -299.518 Base-Backbone interact. energy: 0.422 local terms energy: -350.605218 where: bonds (distance) C4'-P energy: -77.324 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -92.033 Dist. restrs. and SS energy: 41.763 (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: 284 Temperature: 0.900000 Total energy: -1644.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.871389 (E_RNA) where: Base-Base interactions energy: -1172.950 where: short stacking energy: -482.590 Base-Backbone interact. energy: -1.329 local terms energy: -519.592755 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -94.669 flat angles C4'-P-C4' energy: -109.737 flat angles P-C4'-P energy: -70.172 tors. eta vs tors. theta energy: -166.921 Dist. restrs. and SS energy: 49.668 (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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1573.935607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.935607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.047853 (E_RNA) where: Base-Base interactions energy: -1120.500 where: short stacking energy: -457.271 Base-Backbone interact. energy: -2.119 local terms energy: -484.429298 where: bonds (distance) C4'-P energy: -79.407 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -102.417 flat angles P-C4'-P energy: -79.598 tors. eta vs tors. theta energy: -149.031 Dist. restrs. and SS energy: 33.112 (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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1535.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.735583 (E_RNA) where: Base-Base interactions energy: -1081.759 where: short stacking energy: -444.756 Base-Backbone interact. energy: 0.359 local terms energy: -488.335217 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -97.683 flat angles C4'-P-C4' energy: -100.329 flat angles P-C4'-P energy: -76.349 tors. eta vs tors. theta energy: -146.033 Dist. restrs. and SS energy: 34.570 (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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1476.810565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.810565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.608457 (E_RNA) where: Base-Base interactions energy: -1065.090 where: short stacking energy: -436.151 Base-Backbone interact. energy: -1.274 local terms energy: -451.244406 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -91.489 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -148.956 Dist. restrs. and SS energy: 40.798 (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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1512.608075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.608075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.743033 (E_RNA) where: Base-Base interactions energy: -1081.491 where: short stacking energy: -449.843 Base-Backbone interact. energy: 0.877 local terms energy: -465.129853 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -90.460 flat angles C4'-P-C4' energy: -87.685 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -151.309 Dist. restrs. and SS energy: 33.135 (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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1405.071452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.071452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.693673 (E_RNA) where: Base-Base interactions energy: -996.816 where: short stacking energy: -408.261 Base-Backbone interact. energy: 0.769 local terms energy: -450.646396 where: bonds (distance) C4'-P energy: -87.902 bonds (distance) P-C4' energy: -86.076 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -145.140 Dist. restrs. and SS energy: 41.622 (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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1319.716468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.716468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.415362 (E_RNA) where: Base-Base interactions energy: -918.734 where: short stacking energy: -372.332 Base-Backbone interact. energy: -1.405 local terms energy: -441.276201 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -81.349 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -126.548 Dist. restrs. and SS energy: 41.699 (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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1258.971682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.971682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.122450 (E_RNA) where: Base-Base interactions energy: -884.858 where: short stacking energy: -359.598 Base-Backbone interact. energy: -0.856 local terms energy: -405.408448 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -79.797 flat angles P-C4'-P energy: -55.875 tors. eta vs tors. theta energy: -122.874 Dist. restrs. and SS energy: 32.151 (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: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1061.911456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.911456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.292908 (E_RNA) where: Base-Base interactions energy: -758.695 where: short stacking energy: -310.289 Base-Backbone interact. energy: 1.066 local terms energy: -346.663779 where: bonds (distance) C4'-P energy: -75.520 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 42.381 (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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1036.019558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.019558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.775663 (E_RNA) where: Base-Base interactions energy: -749.640 where: short stacking energy: -294.861 Base-Backbone interact. energy: -1.242 local terms energy: -326.893561 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: 41.756 (S_DIST_RNA) chem. 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: -1650.252945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.252945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.050950 (E_RNA) where: Base-Base interactions energy: -1167.051 where: short stacking energy: -498.451 Base-Backbone interact. energy: -1.119 local terms energy: -529.880590 where: bonds (distance) C4'-P energy: -95.054 bonds (distance) P-C4' energy: -93.555 flat angles C4'-P-C4' energy: -102.997 flat angles P-C4'-P energy: -77.163 tors. eta vs tors. theta energy: -161.113 Dist. restrs. and SS energy: 47.798 (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: 285 Temperature: 0.950000 Total energy: -1555.881545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.881545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.695795 (E_RNA) where: Base-Base interactions energy: -1086.147 where: short stacking energy: -449.457 Base-Backbone interact. energy: -2.221 local terms energy: -500.328436 where: bonds (distance) C4'-P energy: -92.006 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -100.134 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -156.631 Dist. restrs. and SS energy: 32.814 (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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1509.727170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.200330 (E_RNA) where: Base-Base interactions energy: -1066.778 where: short stacking energy: -450.507 Base-Backbone interact. energy: 3.123 local terms energy: -480.544548 where: bonds (distance) C4'-P energy: -75.046 bonds (distance) P-C4' energy: -84.421 flat angles C4'-P-C4' energy: -107.000 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -139.545 Dist. restrs. and SS energy: 34.473 (S_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: 285 Temperature: 1.050000 Total energy: -1540.322760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.322760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.986499 (E_RNA) where: Base-Base interactions energy: -1078.110 where: short stacking energy: -447.180 Base-Backbone interact. energy: 1.304 local terms energy: -494.181048 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -78.067 flat angles C4'-P-C4' energy: -104.465 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -157.450 Dist. restrs. and SS energy: 30.664 (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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1455.105579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.105579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.048216 (E_RNA) where: Base-Base interactions energy: -1039.096 where: short stacking energy: -413.654 Base-Backbone interact. energy: -1.718 local terms energy: -453.234215 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -102.812 flat angles P-C4'-P energy: -51.202 tors. eta vs tors. theta energy: -143.282 Dist. restrs. and SS energy: 38.943 (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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1364.490771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.490771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.284844 (E_RNA) where: Base-Base interactions energy: -975.536 where: short stacking energy: -422.020 Base-Backbone interact. energy: -0.926 local terms energy: -429.823427 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -93.415 flat angles P-C4'-P energy: -59.949 tors. eta vs tors. theta energy: -140.819 Dist. restrs. and SS energy: 41.794 (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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1306.300178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.300178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.602802 (E_RNA) where: Base-Base interactions energy: -915.496 where: short stacking energy: -362.173 Base-Backbone interact. energy: 0.052 local terms energy: -422.158526 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -127.354 Dist. restrs. and SS energy: 31.303 (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: 285 Temperature: 1.250000 Total energy: -1261.677264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.677264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.587772 (E_RNA) where: Base-Base interactions energy: -901.050 where: short stacking energy: -372.865 Base-Backbone interact. energy: -0.017 local terms energy: -404.520696 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -83.869 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -123.165 Dist. restrs. and SS energy: 43.911 (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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1108.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.435077 (E_RNA) where: Base-Base interactions energy: -790.581 where: short stacking energy: -329.429 Base-Backbone interact. energy: -1.070 local terms energy: -366.783194 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -110.734 Dist. restrs. and SS energy: 50.215 (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: 285 Temperature: 1.350000 Total energy: -1046.645114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.645114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.436759 (E_RNA) where: Base-Base interactions energy: -738.212 where: short stacking energy: -290.374 Base-Backbone interact. energy: 1.661 local terms energy: -353.885927 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -92.076 Dist. restrs. and SS energy: 43.792 (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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1648.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.819871 (E_RNA) where: Base-Base interactions energy: -1165.124 where: short stacking energy: -480.870 Base-Backbone interact. energy: -0.299 local terms energy: -528.396832 where: bonds (distance) C4'-P energy: -89.097 bonds (distance) P-C4' energy: -89.117 flat angles C4'-P-C4' energy: -112.426 flat angles P-C4'-P energy: -79.567 tors. eta vs tors. theta energy: -158.189 Dist. restrs. and SS energy: 45.670 (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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1577.594604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.594604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.070600 (E_RNA) where: Base-Base interactions energy: -1119.259 where: short stacking energy: -460.975 Base-Backbone interact. energy: -1.196 local terms energy: -488.616047 where: bonds (distance) C4'-P energy: -77.795 bonds (distance) P-C4' energy: -87.911 flat angles C4'-P-C4' energy: -105.628 flat angles P-C4'-P energy: -63.599 tors. eta vs tors. theta energy: -153.682 Dist. restrs. and SS energy: 31.476 (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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1539.417530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.417530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.572323 (E_RNA) where: Base-Base interactions energy: -1091.085 where: short stacking energy: -467.766 Base-Backbone interact. energy: -0.584 local terms energy: -478.904067 where: bonds (distance) C4'-P energy: -73.849 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -92.939 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -155.968 Dist. restrs. and SS energy: 31.155 (S_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: 286 Temperature: 1.050000 Total energy: -1477.195989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.195989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.311006 (E_RNA) where: Base-Base interactions energy: -1030.184 where: short stacking energy: -439.386 Base-Backbone interact. energy: 0.513 local terms energy: -481.639708 where: bonds (distance) C4'-P energy: -81.096 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -105.648 flat angles P-C4'-P energy: -77.720 tors. eta vs tors. theta energy: -141.878 Dist. restrs. and SS energy: 34.115 (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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1461.597402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.597402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.902263 (E_RNA) where: Base-Base interactions energy: -1031.303 where: short stacking energy: -439.613 Base-Backbone interact. energy: -2.880 local terms energy: -468.718824 where: bonds (distance) C4'-P energy: -85.945 bonds (distance) P-C4' energy: -83.363 flat angles C4'-P-C4' energy: -100.737 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -141.670 Dist. restrs. and SS energy: 41.305 (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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1402.035377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.035377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.499119 (E_RNA) where: Base-Base interactions energy: -1014.758 where: short stacking energy: -418.973 Base-Backbone interact. energy: -0.997 local terms energy: -425.744210 where: bonds (distance) C4'-P energy: -82.202 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -134.158 Dist. restrs. and SS energy: 39.464 (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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1308.911389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.911389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.901175 (E_RNA) where: Base-Base interactions energy: -907.662 where: short stacking energy: -378.960 Base-Backbone interact. energy: -0.205 local terms energy: -440.034368 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -75.903 flat angles C4'-P-C4' energy: -91.016 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -142.776 Dist. restrs. and SS energy: 38.990 (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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1227.828295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.828295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.146693 (E_RNA) where: Base-Base interactions energy: -880.818 where: short stacking energy: -363.353 Base-Backbone interact. energy: -1.574 local terms energy: -380.754058 where: bonds (distance) C4'-P energy: -69.654 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -54.190 tors. eta vs tors. theta energy: -116.794 Dist. restrs. and SS energy: 35.318 (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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1072.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.945689 (E_RNA) where: Base-Base interactions energy: -745.367 where: short stacking energy: -288.737 Base-Backbone interact. energy: -1.190 local terms energy: -374.388585 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 48.623 (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: 286 Temperature: 1.350000 Total energy: -1073.129834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.129834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.238831 (E_RNA) where: Base-Base interactions energy: -778.900 where: short stacking energy: -308.280 Base-Backbone interact. energy: -0.108 local terms energy: -336.230614 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -92.767 Dist. restrs. and SS energy: 42.109 (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: 287 Temperature: 0.900000 Total energy: -1649.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.557188 (E_RNA) where: Base-Base interactions energy: -1171.027 where: short stacking energy: -490.339 Base-Backbone interact. energy: -1.207 local terms energy: -524.323299 where: bonds (distance) C4'-P energy: -88.676 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -112.495 flat angles P-C4'-P energy: -77.411 tors. eta vs tors. theta energy: -160.853 Dist. restrs. and SS energy: 46.614 (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: 287 Temperature: 0.950000 Total energy: -1575.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.300171 (E_RNA) where: Base-Base interactions energy: -1115.948 where: short stacking energy: -457.979 Base-Backbone interact. energy: -0.416 local terms energy: -489.936579 where: bonds (distance) C4'-P energy: -75.713 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -103.006 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -159.839 Dist. restrs. and SS energy: 30.679 (S_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: 287 Temperature: 1.000000 Total energy: -1563.882802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.882802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.871948 (E_RNA) where: Base-Base interactions energy: -1103.016 where: short stacking energy: -469.860 Base-Backbone interact. energy: -1.221 local terms energy: -492.635435 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -97.812 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -160.371 Dist. restrs. and SS energy: 32.989 (S_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: 287 Temperature: 1.050000 Total energy: -1478.109578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.109578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.188725 (E_RNA) where: Base-Base interactions energy: -1039.132 where: short stacking energy: -422.061 Base-Backbone interact. energy: -1.243 local terms energy: -466.813895 where: bonds (distance) C4'-P energy: -79.453 bonds (distance) P-C4' energy: -85.010 flat angles C4'-P-C4' energy: -94.040 flat angles P-C4'-P energy: -65.841 tors. eta vs tors. theta energy: -142.470 Dist. restrs. and SS energy: 29.079 (S_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: 287 Temperature: 1.100000 Total energy: -1464.069308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.069308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.771877 (E_RNA) where: Base-Base interactions energy: -1036.293 where: short stacking energy: -424.583 Base-Backbone interact. energy: -2.403 local terms energy: -459.076432 where: bonds (distance) C4'-P energy: -81.139 bonds (distance) P-C4' energy: -77.007 flat angles C4'-P-C4' energy: -96.550 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -139.941 Dist. restrs. and SS energy: 33.703 (S_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: 287 Temperature: 1.150000 Total energy: -1395.122669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.122669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.168078 (E_RNA) where: Base-Base interactions energy: -1002.228 where: short stacking energy: -410.072 Base-Backbone interact. energy: 1.965 local terms energy: -431.905921 where: bonds (distance) C4'-P energy: -69.260 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -97.798 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -133.535 Dist. restrs. and SS energy: 37.045 (S_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: 287 Temperature: 1.200000 Total energy: -1339.099084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.099084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.679889 (E_RNA) where: Base-Base interactions energy: -971.471 where: short stacking energy: -416.676 Base-Backbone interact. energy: -1.775 local terms energy: -409.434215 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -88.308 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -131.243 Dist. restrs. and SS energy: 43.581 (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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1207.643188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.643188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.848573 (E_RNA) where: Base-Base interactions energy: -879.401 where: short stacking energy: -357.091 Base-Backbone interact. energy: 0.506 local terms energy: -369.953723 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -83.361 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -119.696 Dist. restrs. and SS energy: 41.205 (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: 287 Temperature: 1.300000 Total energy: -1111.538498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.829208 (E_RNA) where: Base-Base interactions energy: -773.215 where: short stacking energy: -323.867 Base-Backbone interact. energy: -0.824 local terms energy: -390.790062 where: bonds (distance) C4'-P energy: -75.775 bonds (distance) P-C4' energy: -69.214 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -106.757 Dist. restrs. and SS energy: 53.291 (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: 287 Temperature: 1.350000 Total energy: -1093.605518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.605518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.004793 (E_RNA) where: Base-Base interactions energy: -775.011 where: short stacking energy: -308.630 Base-Backbone interact. energy: 0.228 local terms energy: -365.221442 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -103.465 Dist. restrs. and SS energy: 46.399 (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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1644.489262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.489262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.612535 (E_RNA) where: Base-Base interactions energy: -1171.089 where: short stacking energy: -496.887 Base-Backbone interact. energy: 2.049 local terms energy: -522.571805 where: bonds (distance) C4'-P energy: -93.320 bonds (distance) P-C4' energy: -84.359 flat angles C4'-P-C4' energy: -100.131 flat angles P-C4'-P energy: -76.201 tors. eta vs tors. theta energy: -168.561 Dist. restrs. and SS energy: 47.123 (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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1566.349357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.349357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.098482 (E_RNA) where: Base-Base interactions energy: -1104.283 where: short stacking energy: -470.513 Base-Backbone interact. energy: -2.129 local terms energy: -488.686205 where: bonds (distance) C4'-P energy: -86.497 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -95.837 flat angles P-C4'-P energy: -75.719 tors. eta vs tors. theta energy: -157.745 Dist. restrs. and SS energy: 28.749 (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: 288 Temperature: 1.000000 Total energy: -1581.353199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.014820 (E_RNA) where: Base-Base interactions energy: -1114.686 where: short stacking energy: -477.213 Base-Backbone interact. energy: 0.787 local terms energy: -499.116016 where: bonds (distance) C4'-P energy: -82.032 bonds (distance) P-C4' energy: -93.379 flat angles C4'-P-C4' energy: -92.184 flat angles P-C4'-P energy: -68.348 tors. eta vs tors. theta energy: -163.173 Dist. restrs. and SS energy: 31.662 (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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1467.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.543057 (E_RNA) where: Base-Base interactions energy: -1045.753 where: short stacking energy: -414.044 Base-Backbone interact. energy: -0.644 local terms energy: -454.146137 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -81.852 flat angles C4'-P-C4' energy: -97.485 flat angles P-C4'-P energy: -65.667 tors. eta vs tors. theta energy: -136.869 Dist. restrs. and SS energy: 33.171 (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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1436.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.031415 (E_RNA) where: Base-Base interactions energy: -1058.874 where: short stacking energy: -422.531 Base-Backbone interact. energy: -2.833 local terms energy: -415.323876 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -88.864 flat angles P-C4'-P energy: -72.676 tors. eta vs tors. theta energy: -129.854 Dist. restrs. and SS energy: 40.822 (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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1367.466797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.466797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.291090 (E_RNA) where: Base-Base interactions energy: -981.050 where: short stacking energy: -415.138 Base-Backbone interact. energy: 5.231 local terms energy: -425.471650 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -90.450 flat angles P-C4'-P energy: -52.937 tors. eta vs tors. theta energy: -140.394 Dist. restrs. and SS energy: 33.824 (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: 288 Temperature: 1.200000 Total energy: -1267.366475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.366475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.779679 (E_RNA) where: Base-Base interactions energy: -912.426 where: short stacking energy: -359.081 Base-Backbone interact. energy: -2.281 local terms energy: -392.072904 where: bonds (distance) C4'-P energy: -64.214 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -66.313 tors. eta vs tors. theta energy: -118.352 Dist. restrs. and SS energy: 39.413 (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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1256.468034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.468034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.050321 (E_RNA) where: Base-Base interactions energy: -888.359 where: short stacking energy: -372.702 Base-Backbone interact. energy: 2.650 local terms energy: -405.341666 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 34.582 (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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1156.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.667835 (E_RNA) where: Base-Base interactions energy: -793.719 where: short stacking energy: -345.039 Base-Backbone interact. energy: -0.831 local terms energy: -412.118606 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -76.103 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -105.667 Dist. restrs. and SS energy: 49.709 (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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1087.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.626270 (E_RNA) where: Base-Base interactions energy: -755.008 where: short stacking energy: -319.286 Base-Backbone interact. energy: 1.564 local terms energy: -384.181963 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -77.054 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -104.516 Dist. restrs. and SS energy: 50.352 (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: 289 Temperature: 0.900000 Total energy: -1639.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.036271 (E_RNA) where: Base-Base interactions energy: -1169.975 where: short stacking energy: -484.490 Base-Backbone interact. energy: -0.698 local terms energy: -515.363740 where: bonds (distance) C4'-P energy: -83.453 bonds (distance) P-C4' energy: -94.895 flat angles C4'-P-C4' energy: -103.645 flat angles P-C4'-P energy: -70.137 tors. eta vs tors. theta energy: -163.235 Dist. restrs. and SS energy: 46.500 (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: 289 Temperature: 0.950000 Total energy: -1602.124294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.124294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.207203 (E_RNA) where: Base-Base interactions energy: -1114.640 where: short stacking energy: -467.096 Base-Backbone interact. energy: -0.714 local terms energy: -517.853102 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -97.749 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -160.981 Dist. restrs. and SS energy: 31.083 (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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1551.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.077591 (E_RNA) where: Base-Base interactions energy: -1106.262 where: short stacking energy: -462.561 Base-Backbone interact. energy: -1.003 local terms energy: -471.812456 where: bonds (distance) C4'-P energy: -88.065 bonds (distance) P-C4' energy: -68.441 flat angles C4'-P-C4' energy: -96.836 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -159.325 Dist. restrs. and SS energy: 27.411 (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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1492.853354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.853354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.608912 (E_RNA) where: Base-Base interactions energy: -1072.490 where: short stacking energy: -422.885 Base-Backbone interact. energy: -1.803 local terms energy: -458.315964 where: bonds (distance) C4'-P energy: -77.910 bonds (distance) P-C4' energy: -79.750 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -71.313 tors. eta vs tors. theta energy: -144.363 Dist. restrs. and SS energy: 39.756 (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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1435.633633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.633633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.715471 (E_RNA) where: Base-Base interactions energy: -1008.567 where: short stacking energy: -388.101 Base-Backbone interact. energy: -1.754 local terms energy: -455.394304 where: bonds (distance) C4'-P energy: -87.077 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -100.399 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 30.082 (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: 289 Temperature: 1.150000 Total energy: -1377.157730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.157730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.736403 (E_RNA) where: Base-Base interactions energy: -976.845 where: short stacking energy: -406.930 Base-Backbone interact. energy: 3.328 local terms energy: -435.219147 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -87.433 flat angles P-C4'-P energy: -68.619 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 31.579 (S_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: 289 Temperature: 1.200000 Total energy: -1287.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.317182 (E_RNA) where: Base-Base interactions energy: -904.313 where: short stacking energy: -370.698 Base-Backbone interact. energy: -0.054 local terms energy: -418.949941 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -88.637 flat angles P-C4'-P energy: -60.502 tors. eta vs tors. theta energy: -120.516 Dist. restrs. and SS energy: 36.209 (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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1240.015250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.015250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.893636 (E_RNA) where: Base-Base interactions energy: -861.573 where: short stacking energy: -334.610 Base-Backbone interact. energy: -0.706 local terms energy: -424.614560 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -83.418 flat angles P-C4'-P energy: -63.702 tors. eta vs tors. theta energy: -109.939 Dist. restrs. and SS energy: 46.878 (S_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: 289 Temperature: 1.300000 Total energy: -1089.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.986265 (E_RNA) where: Base-Base interactions energy: -800.318 where: short stacking energy: -301.948 Base-Backbone interact. energy: 2.483 local terms energy: -341.151413 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -94.899 Dist. restrs. and SS energy: 49.183 (S_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: 289 Temperature: 1.350000 Total energy: -1120.948278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.948278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.296384 (E_RNA) where: Base-Base interactions energy: -789.590 where: short stacking energy: -340.631 Base-Backbone interact. energy: 2.712 local terms energy: -375.419105 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -84.405 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -104.461 Dist. restrs. and SS energy: 41.348 (S_DIST_RNA) chem. 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: -1650.595876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.595876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.374354 (E_RNA) where: Base-Base interactions energy: -1173.457 where: short stacking energy: -507.422 Base-Backbone interact. energy: -2.004 local terms energy: -520.913071 where: bonds (distance) C4'-P energy: -91.670 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -108.166 flat angles P-C4'-P energy: -69.379 tors. eta vs tors. theta energy: -166.642 Dist. restrs. and SS energy: 45.778 (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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1614.040176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.040176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.971980 (E_RNA) where: Base-Base interactions energy: -1154.798 where: short stacking energy: -506.542 Base-Backbone interact. energy: -0.645 local terms energy: -491.529517 where: bonds (distance) C4'-P energy: -68.784 bonds (distance) P-C4' energy: -87.621 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -162.780 Dist. restrs. and SS energy: 32.932 (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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1528.319948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.319948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.740522 (E_RNA) where: Base-Base interactions energy: -1069.912 where: short stacking energy: -452.106 Base-Backbone interact. energy: 2.471 local terms energy: -499.299667 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -93.211 flat angles C4'-P-C4' energy: -96.070 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -149.694 Dist. restrs. and SS energy: 38.421 (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: 290 Temperature: 1.050000 Total energy: -1523.396028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.396028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.042510 (E_RNA) where: Base-Base interactions energy: -1073.952 where: short stacking energy: -441.933 Base-Backbone interact. energy: -0.524 local terms energy: -477.566675 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -87.237 flat angles C4'-P-C4' energy: -102.071 flat angles P-C4'-P energy: -61.286 tors. eta vs tors. theta energy: -154.263 Dist. restrs. and SS energy: 28.646 (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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1441.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.581415 (E_RNA) where: Base-Base interactions energy: -1030.245 where: short stacking energy: -414.284 Base-Backbone interact. energy: -1.162 local terms energy: -446.174523 where: bonds (distance) C4'-P energy: -86.175 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -84.035 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -138.251 Dist. restrs. and SS energy: 35.936 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1398.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.561850 (E_RNA) where: Base-Base interactions energy: -992.650 where: short stacking energy: -396.224 Base-Backbone interact. energy: -2.104 local terms energy: -439.808723 where: bonds (distance) C4'-P energy: -79.485 bonds (distance) P-C4' energy: -78.276 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -129.221 Dist. restrs. and SS energy: 35.928 (S_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: 290 Temperature: 1.200000 Total energy: -1303.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.991630 (E_RNA) where: Base-Base interactions energy: -944.475 where: short stacking energy: -393.971 Base-Backbone interact. energy: -1.221 local terms energy: -398.296028 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -79.380 flat angles C4'-P-C4' energy: -93.880 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -123.192 Dist. restrs. and SS energy: 40.472 (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: 290 Temperature: 1.250000 Total energy: -1226.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.417770 (E_RNA) where: Base-Base interactions energy: -867.594 where: short stacking energy: -355.918 Base-Backbone interact. energy: 1.666 local terms energy: -400.490331 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -121.388 Dist. restrs. and SS energy: 39.453 (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: 290 Temperature: 1.300000 Total energy: -1088.956153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.956153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.417875 (E_RNA) where: Base-Base interactions energy: -802.339 where: short stacking energy: -328.693 Base-Backbone interact. energy: -1.007 local terms energy: -340.071922 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -103.857 Dist. restrs. and SS energy: 54.462 (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: 290 Temperature: 1.350000 Total energy: -1029.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.876690 (E_RNA) where: Base-Base interactions energy: -691.879 where: short stacking energy: -288.244 Base-Backbone interact. energy: -1.231 local terms energy: -382.766671 where: bonds (distance) C4'-P energy: -75.509 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -80.690 flat angles P-C4'-P energy: -50.176 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 46.501 (S_DIST_RNA) chem. 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: -1649.861009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.861009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.156410 (E_RNA) where: Base-Base interactions energy: -1173.403 where: short stacking energy: -480.111 Base-Backbone interact. energy: -1.552 local terms energy: -520.200785 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -93.830 flat angles C4'-P-C4' energy: -107.575 flat angles P-C4'-P energy: -75.564 tors. eta vs tors. theta energy: -164.084 Dist. restrs. and SS energy: 45.295 (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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1613.756791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.756791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.979423 (E_RNA) where: Base-Base interactions energy: -1141.695 where: short stacking energy: -485.379 Base-Backbone interact. energy: -1.102 local terms energy: -502.182098 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -101.262 flat angles P-C4'-P energy: -72.456 tors. eta vs tors. theta energy: -156.763 Dist. restrs. and SS energy: 31.223 (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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1538.716385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.716385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.596987 (E_RNA) where: Base-Base interactions energy: -1090.387 where: short stacking energy: -463.957 Base-Backbone interact. energy: -1.371 local terms energy: -484.838584 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -99.017 flat angles C4'-P-C4' energy: -102.351 flat angles P-C4'-P energy: -69.511 tors. eta vs tors. theta energy: -143.440 Dist. restrs. and SS energy: 37.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1496.136522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.136522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.876202 (E_RNA) where: Base-Base interactions energy: -1082.343 where: short stacking energy: -444.322 Base-Backbone interact. energy: -0.733 local terms energy: -440.800305 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -89.220 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -143.991 Dist. restrs. and SS energy: 27.740 (S_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: 291 Temperature: 1.100000 Total energy: -1411.315217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.315217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.953793 (E_RNA) where: Base-Base interactions energy: -1000.198 where: short stacking energy: -422.481 Base-Backbone interact. energy: 0.430 local terms energy: -443.185827 where: bonds (distance) C4'-P energy: -79.896 bonds (distance) P-C4' energy: -79.733 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -138.178 Dist. restrs. and SS energy: 31.639 (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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1390.723565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.723565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.797855 (E_RNA) where: Base-Base interactions energy: -990.002 where: short stacking energy: -404.652 Base-Backbone interact. energy: -0.440 local terms energy: -431.355939 where: bonds (distance) C4'-P energy: -79.764 bonds (distance) P-C4' energy: -71.353 flat angles C4'-P-C4' energy: -90.797 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -138.770 Dist. restrs. and SS energy: 31.074 (S_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: 291 Temperature: 1.200000 Total energy: -1293.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.021938 (E_RNA) where: Base-Base interactions energy: -920.237 where: short stacking energy: -384.674 Base-Backbone interact. energy: -2.634 local terms energy: -413.151077 where: bonds (distance) C4'-P energy: -85.980 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: 42.277 (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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1205.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.581345 (E_RNA) where: Base-Base interactions energy: -840.190 where: short stacking energy: -353.827 Base-Backbone interact. energy: -1.504 local terms energy: -410.886934 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -93.852 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -122.398 Dist. restrs. and SS energy: 47.019 (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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1066.439423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.439423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.729711 (E_RNA) where: Base-Base interactions energy: -757.294 where: short stacking energy: -301.270 Base-Backbone interact. energy: -0.577 local terms energy: -371.858845 where: bonds (distance) C4'-P energy: -78.135 bonds (distance) P-C4' energy: -65.719 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -91.389 Dist. restrs. and SS energy: 63.290 (S_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: 291 Temperature: 1.350000 Total energy: -1057.119074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.119074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.997827 (E_RNA) where: Base-Base interactions energy: -733.295 where: short stacking energy: -310.473 Base-Backbone interact. energy: -1.209 local terms energy: -377.493847 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -56.152 tors. eta vs tors. theta energy: -91.605 Dist. restrs. and SS energy: 54.879 (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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1645.529949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.529949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.178849 (E_RNA) where: Base-Base interactions energy: -1166.103 where: short stacking energy: -489.574 Base-Backbone interact. energy: -0.688 local terms energy: -511.387735 where: bonds (distance) C4'-P energy: -78.860 bonds (distance) P-C4' energy: -92.411 flat angles C4'-P-C4' energy: -100.956 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -161.828 Dist. restrs. and SS energy: 32.649 (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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1611.451102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.451102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.161358 (E_RNA) where: Base-Base interactions energy: -1124.403 where: short stacking energy: -476.431 Base-Backbone interact. energy: 1.434 local terms energy: -533.192670 where: bonds (distance) C4'-P energy: -88.349 bonds (distance) P-C4' energy: -91.197 flat angles C4'-P-C4' energy: -109.204 flat angles P-C4'-P energy: -83.582 tors. eta vs tors. theta energy: -160.861 Dist. restrs. and SS energy: 44.710 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1536.389593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.389593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.678463 (E_RNA) where: Base-Base interactions energy: -1085.707 where: short stacking energy: -442.062 Base-Backbone interact. energy: -3.375 local terms energy: -480.596000 where: bonds (distance) C4'-P energy: -94.165 bonds (distance) P-C4' energy: -83.888 flat angles C4'-P-C4' energy: -99.645 flat angles P-C4'-P energy: -54.822 tors. eta vs tors. theta energy: -148.076 Dist. restrs. and SS energy: 33.289 (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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1510.340436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.340436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.799650 (E_RNA) where: Base-Base interactions energy: -1049.826 where: short stacking energy: -438.056 Base-Backbone interact. energy: -1.548 local terms energy: -498.425680 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -81.483 flat angles C4'-P-C4' energy: -107.634 flat angles P-C4'-P energy: -74.176 tors. eta vs tors. theta energy: -155.263 Dist. restrs. and SS energy: 39.459 (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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1396.676024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.154448 (E_RNA) where: Base-Base interactions energy: -973.464 where: short stacking energy: -399.106 Base-Backbone interact. energy: -0.282 local terms energy: -456.408068 where: bonds (distance) C4'-P energy: -85.684 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -138.824 Dist. restrs. and SS energy: 33.478 (S_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: -1406.579313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.579313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.167575 (E_RNA) where: Base-Base interactions energy: -1014.093 where: short stacking energy: -432.689 Base-Backbone interact. energy: 6.237 local terms energy: -440.311826 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -76.305 flat angles P-C4'-P energy: -58.269 tors. eta vs tors. theta energy: -141.194 Dist. restrs. and SS energy: 41.588 (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: 292 Temperature: 1.200000 Total energy: -1354.391691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.391691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.001502 (E_RNA) where: Base-Base interactions energy: -979.064 where: short stacking energy: -404.911 Base-Backbone interact. energy: 1.279 local terms energy: -423.216453 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -94.111 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -134.032 Dist. restrs. and SS energy: 46.610 (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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1226.588391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.588391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.786899 (E_RNA) where: Base-Base interactions energy: -852.014 where: short stacking energy: -361.644 Base-Backbone interact. energy: -0.077 local terms energy: -413.696156 where: bonds (distance) C4'-P energy: -81.199 bonds (distance) P-C4' energy: -83.227 flat angles C4'-P-C4' energy: -73.490 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -115.931 Dist. restrs. and SS energy: 39.199 (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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1118.558995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.558995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.018769 (E_RNA) where: Base-Base interactions energy: -778.981 where: short stacking energy: -313.033 Base-Backbone interact. energy: -1.680 local terms energy: -392.358019 where: bonds (distance) C4'-P energy: -81.745 bonds (distance) P-C4' energy: -75.562 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: 54.460 (S_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: 292 Temperature: 1.350000 Total energy: -1018.597407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.597407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.937611 (E_RNA) where: Base-Base interactions energy: -717.542 where: short stacking energy: -296.827 Base-Backbone interact. energy: 1.472 local terms energy: -362.867550 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -89.186 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -90.853 Dist. restrs. and SS energy: 60.340 (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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1658.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.756471 (E_RNA) where: Base-Base interactions energy: -1172.966 where: short stacking energy: -499.708 Base-Backbone interact. energy: -1.114 local terms energy: -514.676115 where: bonds (distance) C4'-P energy: -89.591 bonds (distance) P-C4' energy: -83.559 flat angles C4'-P-C4' energy: -101.855 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -163.695 Dist. restrs. and SS energy: 30.463 (S_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: 293 Temperature: 0.950000 Total energy: -1628.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.592469 (E_RNA) where: Base-Base interactions energy: -1164.430 where: short stacking energy: -493.679 Base-Backbone interact. energy: -0.793 local terms energy: -509.369939 where: bonds (distance) C4'-P energy: -78.572 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -108.162 flat angles P-C4'-P energy: -71.542 tors. eta vs tors. theta energy: -167.794 Dist. restrs. and SS energy: 46.323 (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: 293 Temperature: 1.000000 Total energy: -1546.044732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.044732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.573675 (E_RNA) where: Base-Base interactions energy: -1079.626 where: short stacking energy: -436.370 Base-Backbone interact. energy: -1.267 local terms energy: -498.681024 where: bonds (distance) C4'-P energy: -82.631 bonds (distance) P-C4' energy: -99.237 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -148.573 Dist. restrs. and SS energy: 33.529 (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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1510.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.748213 (E_RNA) where: Base-Base interactions energy: -1042.959 where: short stacking energy: -426.797 Base-Backbone interact. energy: -1.522 local terms energy: -504.267443 where: bonds (distance) C4'-P energy: -98.440 bonds (distance) P-C4' energy: -91.944 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: -145.028 Dist. restrs. and SS energy: 38.534 (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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1448.880039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.880039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.342738 (E_RNA) where: Base-Base interactions energy: -1034.583 where: short stacking energy: -405.426 Base-Backbone interact. energy: -0.865 local terms energy: -451.894775 where: bonds (distance) C4'-P energy: -82.533 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -94.169 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -132.280 Dist. restrs. and SS energy: 38.463 (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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1408.359590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.359590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.323872 (E_RNA) where: Base-Base interactions energy: -1012.917 where: short stacking energy: -426.233 Base-Backbone interact. energy: -1.470 local terms energy: -435.937170 where: bonds (distance) C4'-P energy: -81.223 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -136.873 Dist. restrs. and SS energy: 41.964 (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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1358.593031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.593031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.415583 (E_RNA) where: Base-Base interactions energy: -967.018 where: short stacking energy: -377.284 Base-Backbone interact. energy: -1.361 local terms energy: -427.036661 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -93.291 flat angles P-C4'-P energy: -56.885 tors. eta vs tors. theta energy: -132.559 Dist. restrs. and SS energy: 36.823 (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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1244.726941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.726941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.653510 (E_RNA) where: Base-Base interactions energy: -884.445 where: short stacking energy: -364.259 Base-Backbone interact. energy: -0.061 local terms energy: -401.148260 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -79.180 flat angles C4'-P-C4' energy: -83.644 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -116.372 Dist. restrs. and SS energy: 40.927 (S_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: 293 Temperature: 1.300000 Total energy: -1139.970099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.970099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.117144 (E_RNA) where: Base-Base interactions energy: -810.086 where: short stacking energy: -314.782 Base-Backbone interact. energy: -0.462 local terms energy: -373.569346 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -81.541 flat angles P-C4'-P energy: -53.156 tors. eta vs tors. theta energy: -102.027 Dist. restrs. and SS energy: 44.147 (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: 293 Temperature: 1.350000 Total energy: -1048.847438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.847438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.388330 (E_RNA) where: Base-Base interactions energy: -765.811 where: short stacking energy: -295.221 Base-Backbone interact. energy: 0.162 local terms energy: -330.738702 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -78.074 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 47.541 (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: 294 Temperature: 0.900000 Total energy: -1640.740747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.740747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.046854 (E_RNA) where: Base-Base interactions energy: -1177.827 where: short stacking energy: -479.560 Base-Backbone interact. energy: -0.458 local terms energy: -498.761466 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -107.139 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -157.747 Dist. restrs. and SS energy: 36.306 (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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1611.162188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.162188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.300618 (E_RNA) where: Base-Base interactions energy: -1136.411 where: short stacking energy: -485.286 Base-Backbone interact. energy: 0.340 local terms energy: -518.229911 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -106.147 flat angles P-C4'-P energy: -73.187 tors. eta vs tors. theta energy: -165.494 Dist. restrs. and SS energy: 43.138 (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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1526.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.834749 (E_RNA) where: Base-Base interactions energy: -1091.400 where: short stacking energy: -442.187 Base-Backbone interact. energy: -2.770 local terms energy: -458.665574 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -74.205 flat angles C4'-P-C4' energy: -98.100 flat angles P-C4'-P energy: -62.057 tors. eta vs tors. theta energy: -152.008 Dist. restrs. and SS energy: 26.447 (S_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: 294 Temperature: 1.050000 Total energy: -1510.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.628561 (E_RNA) where: Base-Base interactions energy: -1075.149 where: short stacking energy: -434.801 Base-Backbone interact. energy: -0.291 local terms energy: -476.188430 where: bonds (distance) C4'-P energy: -94.533 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -98.651 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -150.082 Dist. restrs. and SS energy: 41.463 (S_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: -1398.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.797018 (E_RNA) where: Base-Base interactions energy: -982.771 where: short stacking energy: -396.073 Base-Backbone interact. energy: -0.682 local terms energy: -450.343959 where: bonds (distance) C4'-P energy: -94.873 bonds (distance) P-C4' energy: -73.799 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -67.834 tors. eta vs tors. theta energy: -133.759 Dist. restrs. and SS energy: 34.960 (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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1442.888296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.888296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.049980 (E_RNA) where: Base-Base interactions energy: -1036.826 where: short stacking energy: -430.741 Base-Backbone interact. energy: 1.949 local terms energy: -447.173082 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -86.238 flat angles C4'-P-C4' energy: -95.413 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -136.369 Dist. restrs. and SS energy: 39.162 (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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1352.146972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.146972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.824612 (E_RNA) where: Base-Base interactions energy: -966.701 where: short stacking energy: -379.832 Base-Backbone interact. energy: 6.541 local terms energy: -425.665021 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -130.226 Dist. restrs. and SS energy: 33.678 (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: 294 Temperature: 1.250000 Total energy: -1218.896726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.896726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.840448 (E_RNA) where: Base-Base interactions energy: -861.867 where: short stacking energy: -351.297 Base-Backbone interact. energy: 0.272 local terms energy: -399.246072 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -85.322 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -115.991 Dist. restrs. and SS energy: 41.944 (S_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: 294 Temperature: 1.300000 Total energy: -1130.903663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.903663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.982657 (E_RNA) where: Base-Base interactions energy: -806.042 where: short stacking energy: -330.635 Base-Backbone interact. energy: -0.999 local terms energy: -368.941701 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -85.298 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -99.902 Dist. restrs. and SS energy: 45.079 (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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1030.293661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.293661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.866329 (E_RNA) where: Base-Base interactions energy: -771.493 where: short stacking energy: -318.515 Base-Backbone interact. energy: -1.381 local terms energy: -315.992056 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -102.414 Dist. restrs. and SS energy: 58.573 (S_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: 295 Temperature: 0.900000 Total energy: -1646.420419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.420419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.633765 (E_RNA) where: Base-Base interactions energy: -1167.220 where: short stacking energy: -499.280 Base-Backbone interact. energy: -0.871 local terms energy: -519.543031 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -89.571 flat angles C4'-P-C4' energy: -108.388 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -161.839 Dist. restrs. and SS energy: 41.213 (S_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: 295 Temperature: 0.950000 Total energy: -1628.995271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.995271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.913651 (E_RNA) where: Base-Base interactions energy: -1164.032 where: short stacking energy: -475.757 Base-Backbone interact. energy: 0.117 local terms energy: -509.998859 where: bonds (distance) C4'-P energy: -96.733 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -105.544 flat angles P-C4'-P energy: -62.711 tors. eta vs tors. theta energy: -157.501 Dist. restrs. and SS energy: 44.918 (S_DIST_RNA) chem. 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: -1546.848374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.848374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.811497 (E_RNA) where: Base-Base interactions energy: -1073.298 where: short stacking energy: -450.969 Base-Backbone interact. energy: 0.853 local terms energy: -501.366458 where: bonds (distance) C4'-P energy: -84.592 bonds (distance) P-C4' energy: -93.915 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -155.432 Dist. restrs. and SS energy: 26.963 (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: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1514.540269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.540269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.417352 (E_RNA) where: Base-Base interactions energy: -1072.621 where: short stacking energy: -450.172 Base-Backbone interact. energy: 2.025 local terms energy: -484.821999 where: bonds (distance) C4'-P energy: -80.578 bonds (distance) P-C4' energy: -75.643 flat angles C4'-P-C4' energy: -107.482 flat angles P-C4'-P energy: -74.123 tors. eta vs tors. theta energy: -146.997 Dist. restrs. and SS energy: 40.877 (S_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: -1402.376782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.376782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.037465 (E_RNA) where: Base-Base interactions energy: -982.309 where: short stacking energy: -399.569 Base-Backbone interact. energy: -0.948 local terms energy: -455.780247 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -82.421 flat angles C4'-P-C4' energy: -89.944 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -135.870 Dist. restrs. and SS energy: 36.661 (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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1410.192945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.192945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.802429 (E_RNA) where: Base-Base interactions energy: -1007.919 where: short stacking energy: -418.234 Base-Backbone interact. energy: 1.783 local terms energy: -444.666877 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -95.122 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -134.691 Dist. restrs. and SS energy: 40.609 (S_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: 295 Temperature: 1.200000 Total energy: -1314.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.316970 (E_RNA) where: Base-Base interactions energy: -926.946 where: short stacking energy: -369.215 Base-Backbone interact. energy: -0.639 local terms energy: -422.731901 where: bonds (distance) C4'-P energy: -66.099 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -95.331 flat angles P-C4'-P energy: -57.664 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 35.999 (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: 295 Temperature: 1.250000 Total energy: -1236.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.142084 (E_RNA) where: Base-Base interactions energy: -864.935 where: short stacking energy: -340.551 Base-Backbone interact. energy: -2.361 local terms energy: -405.846660 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -80.740 flat angles P-C4'-P energy: -62.378 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 36.395 (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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1106.590255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.590255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.762446 (E_RNA) where: Base-Base interactions energy: -782.612 where: short stacking energy: -320.072 Base-Backbone interact. energy: -2.073 local terms energy: -369.076947 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -85.479 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: 47.172 (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: 295 Temperature: 1.350000 Total energy: -1043.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.178655 (E_RNA) where: Base-Base interactions energy: -702.304 where: short stacking energy: -302.489 Base-Backbone interact. energy: 0.617 local terms energy: -391.491363 where: bonds (distance) C4'-P energy: -76.756 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -77.833 flat angles P-C4'-P energy: -57.193 tors. eta vs tors. theta energy: -100.872 Dist. restrs. and SS energy: 49.186 (S_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: 296 Temperature: 0.900000 Total energy: -1647.096745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.096745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.998643 (E_RNA) where: Base-Base interactions energy: -1159.786 where: short stacking energy: -500.777 Base-Backbone interact. energy: -1.638 local terms energy: -522.574769 where: bonds (distance) C4'-P energy: -82.994 bonds (distance) P-C4' energy: -95.212 flat angles C4'-P-C4' energy: -104.309 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -172.702 Dist. restrs. and SS energy: 36.902 (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: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1630.072126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.072126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.043939 (E_RNA) where: Base-Base interactions energy: -1145.812 where: short stacking energy: -497.095 Base-Backbone interact. energy: -1.234 local terms energy: -523.998470 where: bonds (distance) C4'-P energy: -79.686 bonds (distance) P-C4' energy: -95.326 flat angles C4'-P-C4' energy: -109.747 flat angles P-C4'-P energy: -75.054 tors. eta vs tors. theta energy: -164.185 Dist. restrs. and SS energy: 40.972 (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: 296 Temperature: 1.000000 Total energy: -1544.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.829104 (E_RNA) where: Base-Base interactions energy: -1091.327 where: short stacking energy: -455.914 Base-Backbone interact. energy: -0.204 local terms energy: -482.298114 where: bonds (distance) C4'-P energy: -80.264 bonds (distance) P-C4' energy: -92.808 flat angles C4'-P-C4' energy: -87.050 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -146.811 Dist. restrs. and SS energy: 29.319 (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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1503.171737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.171737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.330720 (E_RNA) where: Base-Base interactions energy: -1058.471 where: short stacking energy: -442.047 Base-Backbone interact. energy: -4.070 local terms energy: -476.788996 where: bonds (distance) C4'-P energy: -91.468 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -95.407 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -147.749 Dist. restrs. and SS energy: 36.159 (S_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: -1409.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.494127 (E_RNA) where: Base-Base interactions energy: -998.014 where: short stacking energy: -414.890 Base-Backbone interact. energy: -0.598 local terms energy: -444.883071 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -97.085 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -137.420 Dist. restrs. and SS energy: 34.099 (S_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: 296 Temperature: 1.150000 Total energy: -1401.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.761190 (E_RNA) where: Base-Base interactions energy: -1014.906 where: short stacking energy: -405.858 Base-Backbone interact. energy: 1.418 local terms energy: -431.272443 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -89.794 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -127.790 Dist. restrs. and SS energy: 43.669 (S_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: 296 Temperature: 1.200000 Total energy: -1309.116971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.116971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.117252 (E_RNA) where: Base-Base interactions energy: -931.794 where: short stacking energy: -392.186 Base-Backbone interact. energy: -0.688 local terms energy: -416.635089 where: bonds (distance) C4'-P energy: -81.814 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -52.775 tors. eta vs tors. theta energy: -131.375 Dist. restrs. and SS energy: 40.000 (S_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: 296 Temperature: 1.250000 Total energy: -1214.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.679462 (E_RNA) where: Base-Base interactions energy: -832.858 where: short stacking energy: -339.571 Base-Backbone interact. energy: -0.111 local terms energy: -424.710476 where: bonds (distance) C4'-P energy: -77.464 bonds (distance) P-C4' energy: -84.469 flat angles C4'-P-C4' energy: -88.567 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -119.248 Dist. restrs. and SS energy: 42.700 (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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1121.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.193499 (E_RNA) where: Base-Base interactions energy: -796.361 where: short stacking energy: -335.039 Base-Backbone interact. energy: -0.478 local terms energy: -375.355066 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -73.880 flat angles C4'-P-C4' energy: -72.667 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -100.467 Dist. restrs. and SS energy: 50.325 (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: 296 Temperature: 1.350000 Total energy: -1082.156335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.960941 (E_RNA) where: Base-Base interactions energy: -727.853 where: short stacking energy: -299.685 Base-Backbone interact. energy: -0.135 local terms energy: -386.973262 where: bonds (distance) C4'-P energy: -70.462 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -50.120 tors. eta vs tors. theta energy: -106.075 Dist. restrs. and SS energy: 32.805 (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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1640.149722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.149722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.365684 (E_RNA) where: Base-Base interactions energy: -1151.371 where: short stacking energy: -480.093 Base-Backbone interact. energy: -0.640 local terms energy: -521.355307 where: bonds (distance) C4'-P energy: -87.498 bonds (distance) P-C4' energy: -93.778 flat angles C4'-P-C4' energy: -97.658 flat angles P-C4'-P energy: -79.747 tors. eta vs tors. theta energy: -162.674 Dist. restrs. and SS energy: 33.216 (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: 297 Temperature: 0.950000 Total energy: -1643.342871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.342871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.745304 (E_RNA) where: Base-Base interactions energy: -1180.060 where: short stacking energy: -496.487 Base-Backbone interact. energy: -1.932 local terms energy: -506.753120 where: bonds (distance) C4'-P energy: -85.510 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -103.149 flat angles P-C4'-P energy: -65.611 tors. eta vs tors. theta energy: -165.858 Dist. restrs. and SS energy: 45.402 (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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1552.605368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.605368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.504700 (E_RNA) where: Base-Base interactions energy: -1081.698 where: short stacking energy: -431.972 Base-Backbone interact. energy: -0.713 local terms energy: -498.093893 where: bonds (distance) C4'-P energy: -88.178 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -104.399 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -155.863 Dist. restrs. and SS energy: 27.899 (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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1493.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.720380 (E_RNA) where: Base-Base interactions energy: -1057.682 where: short stacking energy: -435.052 Base-Backbone interact. energy: 1.504 local terms energy: -474.542583 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -95.781 flat angles P-C4'-P energy: -72.421 tors. eta vs tors. theta energy: -150.992 Dist. restrs. and SS energy: 37.378 (S_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: -1428.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.092745 (E_RNA) where: Base-Base interactions energy: -1016.177 where: short stacking energy: -431.957 Base-Backbone interact. energy: -0.005 local terms energy: -449.910658 where: bonds (distance) C4'-P energy: -83.035 bonds (distance) P-C4' energy: -84.150 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -147.152 Dist. restrs. and SS energy: 37.109 (S_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: 297 Temperature: 1.150000 Total energy: -1356.885101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.885101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.953314 (E_RNA) where: Base-Base interactions energy: -984.493 where: short stacking energy: -404.374 Base-Backbone interact. energy: 0.131 local terms energy: -419.591373 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -71.372 flat angles C4'-P-C4' energy: -85.230 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -139.049 Dist. restrs. and SS energy: 47.068 (S_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: 297 Temperature: 1.200000 Total energy: -1333.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.225180 (E_RNA) where: Base-Base interactions energy: -949.859 where: short stacking energy: -394.144 Base-Backbone interact. energy: -1.634 local terms energy: -422.732164 where: bonds (distance) C4'-P energy: -82.132 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -91.155 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -130.014 Dist. restrs. and SS energy: 41.072 (S_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: 297 Temperature: 1.250000 Total energy: -1216.773637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.773637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.810066 (E_RNA) where: Base-Base interactions energy: -865.723 where: short stacking energy: -338.529 Base-Backbone interact. energy: 1.034 local terms energy: -392.120882 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -77.515 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -112.444 Dist. restrs. and SS energy: 40.036 (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: 297 Temperature: 1.300000 Total energy: -1152.944586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.944586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.916781 (E_RNA) where: Base-Base interactions energy: -800.952 where: short stacking energy: -331.977 Base-Backbone interact. energy: -4.146 local terms energy: -400.818201 where: bonds (distance) C4'-P energy: -74.199 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -88.721 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -108.777 Dist. restrs. and SS energy: 52.972 (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: 297 Temperature: 1.350000 Total energy: -1073.350299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.350299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.142188 (E_RNA) where: Base-Base interactions energy: -740.309 where: short stacking energy: -321.197 Base-Backbone interact. energy: -1.257 local terms energy: -374.576277 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -95.273 Dist. restrs. and SS energy: 42.792 (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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1651.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.798929 (E_RNA) where: Base-Base interactions energy: -1186.314 where: short stacking energy: -499.863 Base-Backbone interact. energy: -1.278 local terms energy: -494.206944 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -89.263 flat angles C4'-P-C4' energy: -103.074 flat angles P-C4'-P energy: -66.622 tors. eta vs tors. theta energy: -159.036 Dist. restrs. and SS energy: 30.555 (S_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: -1614.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.760305 (E_RNA) where: Base-Base interactions energy: -1138.392 where: short stacking energy: -468.416 Base-Backbone interact. energy: -1.599 local terms energy: -514.768719 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -91.396 flat angles C4'-P-C4' energy: -102.056 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -165.126 Dist. restrs. and SS energy: 40.252 (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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1552.027217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.027217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.773601 (E_RNA) where: Base-Base interactions energy: -1076.638 where: short stacking energy: -459.086 Base-Backbone interact. energy: -2.910 local terms energy: -500.226439 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -89.725 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -70.215 tors. eta vs tors. theta energy: -152.367 Dist. restrs. and SS energy: 27.746 (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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1513.675639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.675639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.238316 (E_RNA) where: Base-Base interactions energy: -1065.246 where: short stacking energy: -440.038 Base-Backbone interact. energy: -0.998 local terms energy: -489.994488 where: bonds (distance) C4'-P energy: -100.234 bonds (distance) P-C4' energy: -84.413 flat angles C4'-P-C4' energy: -93.155 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -147.404 Dist. restrs. and SS energy: 42.563 (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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1415.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.895712 (E_RNA) where: Base-Base interactions energy: -1006.381 where: short stacking energy: -419.241 Base-Backbone interact. energy: 0.227 local terms energy: -448.742102 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -98.222 flat angles P-C4'-P energy: -69.660 tors. eta vs tors. theta energy: -139.953 Dist. restrs. and SS energy: 39.252 (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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1380.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.166447 (E_RNA) where: Base-Base interactions energy: -953.200 where: short stacking energy: -400.695 Base-Backbone interact. energy: 1.629 local terms energy: -458.595108 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -95.269 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -142.535 Dist. restrs. and SS energy: 29.816 (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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1306.500311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.500311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.980561 (E_RNA) where: Base-Base interactions energy: -905.110 where: short stacking energy: -367.985 Base-Backbone interact. energy: 0.395 local terms energy: -440.265469 where: bonds (distance) C4'-P energy: -70.537 bonds (distance) P-C4' energy: -81.973 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -131.843 Dist. restrs. and SS energy: 38.480 (S_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: 298 Temperature: 1.250000 Total energy: -1214.646837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.236533 (E_RNA) where: Base-Base interactions energy: -834.405 where: short stacking energy: -321.277 Base-Backbone interact. energy: -1.085 local terms energy: -419.746267 where: bonds (distance) C4'-P energy: -79.791 bonds (distance) P-C4' energy: -68.366 flat angles C4'-P-C4' energy: -94.274 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -110.212 Dist. restrs. and SS energy: 40.590 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1086.631063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.631063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.701918 (E_RNA) where: Base-Base interactions energy: -784.434 where: short stacking energy: -318.048 Base-Backbone interact. energy: -1.608 local terms energy: -357.659671 where: bonds (distance) C4'-P energy: -71.933 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -102.798 Dist. restrs. and SS energy: 57.071 (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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1103.889315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.889315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.269361 (E_RNA) where: Base-Base interactions energy: -803.234 where: short stacking energy: -333.414 Base-Backbone interact. energy: -3.795 local terms energy: -351.240208 where: bonds (distance) C4'-P energy: -77.592 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -95.632 Dist. restrs. and SS energy: 54.380 (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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1641.452561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.452561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.855360 (E_RNA) where: Base-Base interactions energy: -1141.432 where: short stacking energy: -484.321 Base-Backbone interact. energy: -0.934 local terms energy: -530.489158 where: bonds (distance) C4'-P energy: -95.583 bonds (distance) P-C4' energy: -83.991 flat angles C4'-P-C4' energy: -101.017 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -166.540 Dist. restrs. and SS energy: 31.403 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1609.708934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.708934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.006396 (E_RNA) where: Base-Base interactions energy: -1154.010 where: short stacking energy: -500.241 Base-Backbone interact. energy: -0.399 local terms energy: -498.596682 where: bonds (distance) C4'-P energy: -90.460 bonds (distance) P-C4' energy: -79.667 flat angles C4'-P-C4' energy: -96.109 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -156.665 Dist. restrs. and SS energy: 43.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1559.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.403933 (E_RNA) where: Base-Base interactions energy: -1102.934 where: short stacking energy: -440.516 Base-Backbone interact. energy: -1.000 local terms energy: -486.469870 where: bonds (distance) C4'-P energy: -85.678 bonds (distance) P-C4' energy: -89.193 flat angles C4'-P-C4' energy: -94.195 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -147.476 Dist. restrs. and SS energy: 30.427 (S_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: 299 Temperature: 1.050000 Total energy: -1522.513291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.513291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.084917 (E_RNA) where: Base-Base interactions energy: -1077.080 where: short stacking energy: -451.068 Base-Backbone interact. energy: -2.912 local terms energy: -481.093236 where: bonds (distance) C4'-P energy: -86.573 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -153.343 Dist. restrs. and SS energy: 38.572 (S_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: 299 Temperature: 1.100000 Total energy: -1433.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.664129 (E_RNA) where: Base-Base interactions energy: -1007.551 where: short stacking energy: -427.039 Base-Backbone interact. energy: 0.703 local terms energy: -466.816465 where: bonds (distance) C4'-P energy: -78.213 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -142.407 Dist. restrs. and SS energy: 40.204 (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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1411.953079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.953079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.752890 (E_RNA) where: Base-Base interactions energy: -978.313 where: short stacking energy: -413.480 Base-Backbone interact. energy: -1.432 local terms energy: -465.008044 where: bonds (distance) C4'-P energy: -76.155 bonds (distance) P-C4' energy: -85.718 flat angles C4'-P-C4' energy: -103.144 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -137.273 Dist. restrs. and SS energy: 32.800 (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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1301.953630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.953630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.334819 (E_RNA) where: Base-Base interactions energy: -923.420 where: short stacking energy: -362.415 Base-Backbone interact. energy: -0.404 local terms energy: -413.510830 where: bonds (distance) C4'-P energy: -76.122 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -91.554 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -124.954 Dist. restrs. and SS energy: 35.381 (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: 299 Temperature: 1.250000 Total energy: -1252.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.618698 (E_RNA) where: Base-Base interactions energy: -888.229 where: short stacking energy: -357.903 Base-Backbone interact. energy: -0.204 local terms energy: -392.185514 where: bonds (distance) C4'-P energy: -71.202 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -120.208 Dist. restrs. and SS energy: 28.199 (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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1094.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.321537 (E_RNA) where: Base-Base interactions energy: -759.194 where: short stacking energy: -292.716 Base-Backbone interact. energy: -2.040 local terms energy: -384.088202 where: bonds (distance) C4'-P energy: -80.422 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: 50.792 (S_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: 299 Temperature: 1.350000 Total energy: -1097.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.311629 (E_RNA) where: Base-Base interactions energy: -786.409 where: short stacking energy: -341.744 Base-Backbone interact. energy: 4.837 local terms energy: -362.739395 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -74.201 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -110.799 Dist. restrs. and SS energy: 46.419 (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: 300 Temperature: 0.900000 Total energy: -1655.661533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.661533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.427749 (E_RNA) where: Base-Base interactions energy: -1176.934 where: short stacking energy: -502.340 Base-Backbone interact. energy: -0.886 local terms energy: -522.607562 where: bonds (distance) C4'-P energy: -101.150 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -104.395 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -165.525 Dist. restrs. and SS energy: 44.766 (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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1601.310593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.268816 (E_RNA) where: Base-Base interactions energy: -1123.013 where: short stacking energy: -472.868 Base-Backbone interact. energy: -1.353 local terms energy: -507.902938 where: bonds (distance) C4'-P energy: -92.424 bonds (distance) P-C4' energy: -78.654 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -160.650 Dist. restrs. and SS energy: 30.958 (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: 300 Temperature: 1.000000 Total energy: -1537.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.241562 (E_RNA) where: Base-Base interactions energy: -1076.074 where: short stacking energy: -444.987 Base-Backbone interact. energy: -2.094 local terms energy: -485.073380 where: bonds (distance) C4'-P energy: -86.526 bonds (distance) P-C4' energy: -83.194 flat angles C4'-P-C4' energy: -102.453 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -148.546 Dist. restrs. and SS energy: 25.594 (S_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: 300 Temperature: 1.050000 Total energy: -1503.654179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.654179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.118431 (E_RNA) where: Base-Base interactions energy: -1051.083 where: short stacking energy: -441.442 Base-Backbone interact. energy: -1.243 local terms energy: -489.792043 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -100.764 flat angles P-C4'-P energy: -65.533 tors. eta vs tors. theta energy: -153.867 Dist. restrs. and SS energy: 38.464 (S_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: 300 Temperature: 1.100000 Total energy: -1433.395072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.395072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.404191 (E_RNA) where: Base-Base interactions energy: -1013.696 where: short stacking energy: -452.799 Base-Backbone interact. energy: 0.416 local terms energy: -459.124904 where: bonds (distance) C4'-P energy: -80.828 bonds (distance) P-C4' energy: -89.287 flat angles C4'-P-C4' energy: -86.872 flat angles P-C4'-P energy: -55.768 tors. eta vs tors. theta energy: -146.369 Dist. restrs. and SS energy: 39.009 (S_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: 300 Temperature: 1.150000 Total energy: -1385.754994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.754994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.019880 (E_RNA) where: Base-Base interactions energy: -997.752 where: short stacking energy: -415.475 Base-Backbone interact. energy: -0.983 local terms energy: -428.284298 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -87.005 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -142.796 Dist. restrs. and SS energy: 41.265 (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: 300 Temperature: 1.200000 Total energy: -1355.644608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.644608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.232690 (E_RNA) where: Base-Base interactions energy: -999.442 where: short stacking energy: -414.460 Base-Backbone interact. energy: -2.185 local terms energy: -390.606214 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -73.040 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -132.434 Dist. restrs. and SS energy: 36.588 (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: 300 Temperature: 1.250000 Total energy: -1242.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.423326 (E_RNA) where: Base-Base interactions energy: -866.986 where: short stacking energy: -357.703 Base-Backbone interact. energy: -1.022 local terms energy: -410.414946 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -82.661 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 35.551 (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: 300 Temperature: 1.300000 Total energy: -1127.253567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.253567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.793938 (E_RNA) where: Base-Base interactions energy: -790.063 where: short stacking energy: -306.467 Base-Backbone interact. energy: 0.496 local terms energy: -385.226956 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -81.880 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -109.650 Dist. restrs. and SS energy: 47.540 (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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1052.069226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.069226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.811139 (E_RNA) where: Base-Base interactions energy: -743.768 where: short stacking energy: -315.705 Base-Backbone interact. energy: 1.424 local terms energy: -362.467127 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -52.865 tors. eta vs tors. theta energy: -104.212 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1651.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.903651 (E_RNA) where: Base-Base interactions energy: -1173.206 where: short stacking energy: -490.669 Base-Backbone interact. energy: -0.476 local terms energy: -522.222385 where: bonds (distance) C4'-P energy: -89.742 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -104.390 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -165.345 Dist. restrs. and SS energy: 44.556 (S_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: 301 Temperature: 0.950000 Total energy: -1628.340518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.340518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.112063 (E_RNA) where: Base-Base interactions energy: -1145.926 where: short stacking energy: -483.021 Base-Backbone interact. energy: -0.556 local terms energy: -512.630582 where: bonds (distance) C4'-P energy: -93.083 bonds (distance) P-C4' energy: -75.693 flat angles C4'-P-C4' energy: -107.823 flat angles P-C4'-P energy: -70.817 tors. eta vs tors. theta energy: -165.214 Dist. restrs. and SS energy: 30.772 (S_DIST_RNA) chem. 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: -1531.308117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.308117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.958396 (E_RNA) where: Base-Base interactions energy: -1064.713 where: short stacking energy: -449.334 Base-Backbone interact. energy: 0.164 local terms energy: -498.410254 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -82.112 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -69.376 tors. eta vs tors. theta energy: -160.550 Dist. restrs. and SS energy: 31.650 (S_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: 301 Temperature: 1.050000 Total energy: -1498.616235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.616235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.591794 (E_RNA) where: Base-Base interactions energy: -1074.773 where: short stacking energy: -443.084 Base-Backbone interact. energy: -1.763 local terms energy: -462.056686 where: bonds (distance) C4'-P energy: -88.578 bonds (distance) P-C4' energy: -74.948 flat angles C4'-P-C4' energy: -94.316 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -148.612 Dist. restrs. and SS energy: 39.976 (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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1434.367327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.367327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.362319 (E_RNA) where: Base-Base interactions energy: -1024.547 where: short stacking energy: -413.363 Base-Backbone interact. energy: -0.277 local terms energy: -451.538734 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -77.989 flat angles C4'-P-C4' energy: -91.653 flat angles P-C4'-P energy: -63.455 tors. eta vs tors. theta energy: -142.192 Dist. restrs. and SS energy: 41.995 (S_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: 301 Temperature: 1.150000 Total energy: -1354.404657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.404657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.515288 (E_RNA) where: Base-Base interactions energy: -972.501 where: short stacking energy: -382.636 Base-Backbone interact. energy: -1.880 local terms energy: -413.133775 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -127.523 Dist. restrs. and SS energy: 33.111 (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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1352.062741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.295878 (E_RNA) where: Base-Base interactions energy: -967.710 where: short stacking energy: -418.283 Base-Backbone interact. energy: -1.425 local terms energy: -421.161274 where: bonds (distance) C4'-P energy: -65.181 bonds (distance) P-C4' energy: -76.140 flat angles C4'-P-C4' energy: -90.863 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -138.388 Dist. restrs. and SS energy: 38.233 (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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1239.599162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.599162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.717682 (E_RNA) where: Base-Base interactions energy: -879.101 where: short stacking energy: -366.273 Base-Backbone interact. energy: 1.048 local terms energy: -402.663748 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -129.183 Dist. restrs. and SS energy: 41.119 (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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1123.403445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.403445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.338899 (E_RNA) where: Base-Base interactions energy: -793.917 where: short stacking energy: -323.195 Base-Backbone interact. energy: -1.570 local terms energy: -380.852549 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -83.044 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -95.940 Dist. restrs. and SS energy: 52.935 (S_DIST_RNA) chem. 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: -1054.765433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.765433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.980282 (E_RNA) where: Base-Base interactions energy: -755.173 where: short stacking energy: -294.942 Base-Backbone interact. energy: -1.456 local terms energy: -348.351445 where: bonds (distance) C4'-P energy: -78.493 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -76.602 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: 50.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1648.423665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.423665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.689683 (E_RNA) where: Base-Base interactions energy: -1160.898 where: short stacking energy: -489.519 Base-Backbone interact. energy: -0.479 local terms energy: -529.311918 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -92.318 flat angles C4'-P-C4' energy: -104.413 flat angles P-C4'-P energy: -82.824 tors. eta vs tors. theta energy: -161.422 Dist. restrs. and SS energy: 42.266 (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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1591.288959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.288959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.840706 (E_RNA) where: Base-Base interactions energy: -1121.220 where: short stacking energy: -470.203 Base-Backbone interact. energy: -0.908 local terms energy: -503.713344 where: bonds (distance) C4'-P energy: -83.565 bonds (distance) P-C4' energy: -94.828 flat angles C4'-P-C4' energy: -95.627 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -159.032 Dist. restrs. and SS energy: 34.552 (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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1529.570483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.943463 (E_RNA) where: Base-Base interactions energy: -1058.556 where: short stacking energy: -447.628 Base-Backbone interact. energy: -1.966 local terms energy: -499.421344 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -84.904 flat angles C4'-P-C4' energy: -103.640 flat angles P-C4'-P energy: -72.604 tors. eta vs tors. theta energy: -150.229 Dist. restrs. and SS energy: 30.373 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1487.130472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.130472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.965196 (E_RNA) where: Base-Base interactions energy: -1082.946 where: short stacking energy: -447.017 Base-Backbone interact. energy: -2.624 local terms energy: -444.395278 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -94.379 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -145.546 Dist. restrs. and SS energy: 42.835 (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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1409.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.403124 (E_RNA) where: Base-Base interactions energy: -992.249 where: short stacking energy: -403.086 Base-Backbone interact. energy: -0.460 local terms energy: -452.694590 where: bonds (distance) C4'-P energy: -90.824 bonds (distance) P-C4' energy: -86.119 flat angles C4'-P-C4' energy: -94.299 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -134.204 Dist. restrs. and SS energy: 36.017 (S_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: 302 Temperature: 1.150000 Total energy: -1384.013009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.013009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.297875 (E_RNA) where: Base-Base interactions energy: -985.679 where: short stacking energy: -398.107 Base-Backbone interact. energy: -0.829 local terms energy: -439.790201 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -90.021 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -142.274 Dist. restrs. and SS energy: 42.285 (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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1300.496230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.908214 (E_RNA) where: Base-Base interactions energy: -924.743 where: short stacking energy: -389.056 Base-Backbone interact. energy: 1.034 local terms energy: -411.199080 where: bonds (distance) C4'-P energy: -79.852 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -85.886 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -121.256 Dist. restrs. and SS energy: 34.412 (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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1221.946996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.404949 (E_RNA) where: Base-Base interactions energy: -869.493 where: short stacking energy: -352.383 Base-Backbone interact. energy: -0.487 local terms energy: -392.424635 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -92.945 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -112.828 Dist. restrs. and SS energy: 40.458 (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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1178.414061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.414061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.794774 (E_RNA) where: Base-Base interactions energy: -816.695 where: short stacking energy: -322.531 Base-Backbone interact. energy: -0.019 local terms energy: -401.080644 where: bonds (distance) C4'-P energy: -73.995 bonds (distance) P-C4' energy: -82.357 flat angles C4'-P-C4' energy: -80.037 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: 39.381 (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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1037.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.989011 (E_RNA) where: Base-Base interactions energy: -746.577 where: short stacking energy: -320.317 Base-Backbone interact. energy: -0.861 local terms energy: -337.551301 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -79.941 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: 47.192 (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: 303 Temperature: 0.900000 Total energy: -1652.222270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.222270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.384275 (E_RNA) where: Base-Base interactions energy: -1176.835 where: short stacking energy: -483.608 Base-Backbone interact. energy: 0.132 local terms energy: -522.680687 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -88.491 flat angles C4'-P-C4' energy: -104.990 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -167.560 Dist. restrs. and SS energy: 47.162 (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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1596.014390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.014390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.837638 (E_RNA) where: Base-Base interactions energy: -1119.098 where: short stacking energy: -478.999 Base-Backbone interact. energy: -1.552 local terms energy: -506.187727 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -92.596 flat angles C4'-P-C4' energy: -108.570 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -161.241 Dist. restrs. and SS energy: 30.823 (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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1544.764402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.764402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.375615 (E_RNA) where: Base-Base interactions energy: -1083.331 where: short stacking energy: -454.948 Base-Backbone interact. energy: -1.158 local terms energy: -491.886476 where: bonds (distance) C4'-P energy: -74.754 bonds (distance) P-C4' energy: -83.514 flat angles C4'-P-C4' energy: -113.880 flat angles P-C4'-P energy: -67.680 tors. eta vs tors. theta energy: -152.059 Dist. restrs. and SS energy: 31.611 (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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1479.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.390199 (E_RNA) where: Base-Base interactions energy: -1053.300 where: short stacking energy: -418.897 Base-Backbone interact. energy: -0.292 local terms energy: -462.797779 where: bonds (distance) C4'-P energy: -83.953 bonds (distance) P-C4' energy: -78.505 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -143.646 Dist. restrs. and SS energy: 37.326 (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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1403.185291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.185291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.561377 (E_RNA) where: Base-Base interactions energy: -992.350 where: short stacking energy: -411.464 Base-Backbone interact. energy: -0.068 local terms energy: -443.143165 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -138.168 Dist. restrs. and SS energy: 32.376 (S_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: 303 Temperature: 1.150000 Total energy: -1365.657506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.657506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.981795 (E_RNA) where: Base-Base interactions energy: -957.572 where: short stacking energy: -412.212 Base-Backbone interact. energy: 0.872 local terms energy: -453.282389 where: bonds (distance) C4'-P energy: -92.083 bonds (distance) P-C4' energy: -76.643 flat angles C4'-P-C4' energy: -87.598 flat angles P-C4'-P energy: -61.486 tors. eta vs tors. theta energy: -135.473 Dist. restrs. and SS energy: 44.324 (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: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1312.400306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.779585 (E_RNA) where: Base-Base interactions energy: -925.302 where: short stacking energy: -372.267 Base-Backbone interact. energy: 0.510 local terms energy: -425.987161 where: bonds (distance) C4'-P energy: -84.250 bonds (distance) P-C4' energy: -79.259 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -120.702 Dist. restrs. and SS energy: 38.379 (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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1232.871410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.871410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.108451 (E_RNA) where: Base-Base interactions energy: -900.724 where: short stacking energy: -375.669 Base-Backbone interact. energy: 0.743 local terms energy: -374.127357 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -72.385 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -111.552 Dist. restrs. and SS energy: 41.237 (S_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: 303 Temperature: 1.300000 Total energy: -1159.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.498600 (E_RNA) where: Base-Base interactions energy: -829.600 where: short stacking energy: -347.345 Base-Backbone interact. energy: -0.686 local terms energy: -372.212755 where: bonds (distance) C4'-P energy: -80.213 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -78.962 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -104.348 Dist. restrs. and SS energy: 43.027 (S_DIST_RNA) chem. 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: -1006.906098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.906098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.771963 (E_RNA) where: Base-Base interactions energy: -725.470 where: short stacking energy: -309.198 Base-Backbone interact. energy: -1.527 local terms energy: -332.775052 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -58.060 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 52.866 (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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1638.241502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.241502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.058969 (E_RNA) where: Base-Base interactions energy: -1157.304 where: short stacking energy: -490.704 Base-Backbone interact. energy: -0.084 local terms energy: -511.670575 where: bonds (distance) C4'-P energy: -83.957 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -105.002 flat angles P-C4'-P energy: -77.410 tors. eta vs tors. theta energy: -167.212 Dist. restrs. and SS energy: 30.817 (S_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: 304 Temperature: 0.950000 Total energy: -1618.957897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.957897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.957822 (E_RNA) where: Base-Base interactions energy: -1144.692 where: short stacking energy: -483.296 Base-Backbone interact. energy: -0.805 local terms energy: -518.460621 where: bonds (distance) C4'-P energy: -91.513 bonds (distance) P-C4' energy: -95.452 flat angles C4'-P-C4' energy: -107.528 flat angles P-C4'-P energy: -58.591 tors. eta vs tors. theta energy: -165.376 Dist. restrs. and SS energy: 45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1555.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.352835 (E_RNA) where: Base-Base interactions energy: -1087.499 where: short stacking energy: -465.306 Base-Backbone interact. energy: -0.891 local terms energy: -495.962834 where: bonds (distance) C4'-P energy: -101.097 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -92.228 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -160.713 Dist. restrs. and SS energy: 29.322 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1489.963811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.963811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.407465 (E_RNA) where: Base-Base interactions energy: -1076.158 where: short stacking energy: -446.244 Base-Backbone interact. energy: 0.189 local terms energy: -455.437717 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -87.836 flat angles C4'-P-C4' energy: -96.220 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -148.957 Dist. restrs. and SS energy: 41.444 (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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1404.795909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.795909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.013950 (E_RNA) where: Base-Base interactions energy: -972.316 where: short stacking energy: -417.384 Base-Backbone interact. energy: 1.111 local terms energy: -469.809137 where: bonds (distance) C4'-P energy: -74.562 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -102.484 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -139.607 Dist. restrs. and SS energy: 36.218 (S_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: 304 Temperature: 1.150000 Total energy: -1391.584894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.584894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.082815 (E_RNA) where: Base-Base interactions energy: -976.605 where: short stacking energy: -411.952 Base-Backbone interact. energy: -0.505 local terms energy: -459.973425 where: bonds (distance) C4'-P energy: -88.307 bonds (distance) P-C4' energy: -81.106 flat angles C4'-P-C4' energy: -97.924 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -134.374 Dist. restrs. and SS energy: 45.498 (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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1323.434249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.434249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.283420 (E_RNA) where: Base-Base interactions energy: -953.165 where: short stacking energy: -381.043 Base-Backbone interact. energy: -0.502 local terms energy: -405.616409 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -68.685 flat angles C4'-P-C4' energy: -81.515 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -135.148 Dist. restrs. and SS energy: 35.849 (S_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: 304 Temperature: 1.250000 Total energy: -1251.742801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.742801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.380513 (E_RNA) where: Base-Base interactions energy: -874.990 where: short stacking energy: -355.028 Base-Backbone interact. energy: 0.165 local terms energy: -413.555952 where: bonds (distance) C4'-P energy: -69.712 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -120.829 Dist. restrs. and SS energy: 36.638 (S_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: -1070.952862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.952862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.913384 (E_RNA) where: Base-Base interactions energy: -747.711 where: short stacking energy: -305.359 Base-Backbone interact. energy: -0.361 local terms energy: -368.841691 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -69.726 flat angles C4'-P-C4' energy: -84.281 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -100.967 Dist. restrs. and SS energy: 45.961 (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: 304 Temperature: 1.350000 Total energy: -1122.900205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.900205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.413954 (E_RNA) where: Base-Base interactions energy: -822.036 where: short stacking energy: -338.978 Base-Backbone interact. energy: 1.820 local terms energy: -357.197451 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -84.893 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -101.147 Dist. restrs. and SS energy: 54.514 (S_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: 305 Temperature: 0.900000 Total energy: -1642.012735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.012735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.644605 (E_RNA) where: Base-Base interactions energy: -1155.154 where: short stacking energy: -497.116 Base-Backbone interact. energy: -0.846 local terms energy: -518.644166 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -84.516 flat angles C4'-P-C4' energy: -115.218 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -165.993 Dist. restrs. and SS energy: 32.632 (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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1620.365658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.365658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.156104 (E_RNA) where: Base-Base interactions energy: -1145.030 where: short stacking energy: -480.751 Base-Backbone interact. energy: -0.662 local terms energy: -514.464394 where: bonds (distance) C4'-P energy: -79.228 bonds (distance) P-C4' energy: -99.193 flat angles C4'-P-C4' energy: -102.246 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -158.764 Dist. restrs. and SS energy: 39.790 (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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1551.338862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.497119 (E_RNA) where: Base-Base interactions energy: -1071.428 where: short stacking energy: -457.852 Base-Backbone interact. energy: -2.437 local terms energy: -507.631806 where: bonds (distance) C4'-P energy: -96.928 bonds (distance) P-C4' energy: -84.612 flat angles C4'-P-C4' energy: -102.738 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -153.908 Dist. restrs. and SS energy: 30.158 (S_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: 305 Temperature: 1.050000 Total energy: -1486.342748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.342748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.200864 (E_RNA) where: Base-Base interactions energy: -1068.477 where: short stacking energy: -428.334 Base-Backbone interact. energy: 0.014 local terms energy: -454.738098 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -101.329 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -136.699 Dist. restrs. and SS energy: 36.858 (S_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: -1436.857172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.857172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.061254 (E_RNA) where: Base-Base interactions energy: -1017.504 where: short stacking energy: -432.737 Base-Backbone interact. energy: -0.737 local terms energy: -461.819809 where: bonds (distance) C4'-P energy: -81.675 bonds (distance) P-C4' energy: -77.653 flat angles C4'-P-C4' energy: -99.054 flat angles P-C4'-P energy: -62.554 tors. eta vs tors. theta energy: -140.884 Dist. restrs. and SS energy: 43.204 (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: 305 Temperature: 1.150000 Total energy: -1396.892304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.892304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.623550 (E_RNA) where: Base-Base interactions energy: -983.398 where: short stacking energy: -401.906 Base-Backbone interact. energy: 0.190 local terms energy: -462.416067 where: bonds (distance) C4'-P energy: -69.538 bonds (distance) P-C4' energy: -80.901 flat angles C4'-P-C4' energy: -99.847 flat angles P-C4'-P energy: -68.196 tors. eta vs tors. theta energy: -143.933 Dist. restrs. and SS energy: 48.731 (S_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: 305 Temperature: 1.200000 Total energy: -1343.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.167625 (E_RNA) where: Base-Base interactions energy: -973.631 where: short stacking energy: -401.819 Base-Backbone interact. energy: -0.667 local terms energy: -403.869761 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -97.175 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -129.724 Dist. restrs. and SS energy: 34.541 (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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1245.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.474479 (E_RNA) where: Base-Base interactions energy: -891.922 where: short stacking energy: -364.835 Base-Backbone interact. energy: -0.924 local terms energy: -391.628402 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -90.252 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -126.842 Dist. restrs. and SS energy: 39.067 (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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1125.803534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.803534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.583324 (E_RNA) where: Base-Base interactions energy: -800.451 where: short stacking energy: -325.625 Base-Backbone interact. energy: -3.651 local terms energy: -375.480685 where: bonds (distance) C4'-P energy: -81.801 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -91.829 Dist. restrs. and SS energy: 53.780 (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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1126.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.950391 (E_RNA) where: Base-Base interactions energy: -804.392 where: short stacking energy: -305.991 Base-Backbone interact. energy: 8.815 local terms energy: -374.373307 where: bonds (distance) C4'-P energy: -66.118 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -57.457 tors. eta vs tors. theta energy: -103.461 Dist. restrs. and SS energy: 43.662 (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: 306 Temperature: 0.900000 Total energy: -1633.555216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.924406 (E_RNA) where: Base-Base interactions energy: -1147.805 where: short stacking energy: -477.926 Base-Backbone interact. energy: -0.483 local terms energy: -525.636294 where: bonds (distance) C4'-P energy: -89.537 bonds (distance) P-C4' energy: -84.386 flat angles C4'-P-C4' energy: -110.682 flat angles P-C4'-P energy: -73.549 tors. eta vs tors. theta energy: -167.483 Dist. restrs. and SS energy: 40.369 (S_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: 306 Temperature: 0.950000 Total energy: -1610.933916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.167858 (E_RNA) where: Base-Base interactions energy: -1117.111 where: short stacking energy: -462.291 Base-Backbone interact. energy: -1.341 local terms energy: -523.715980 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -90.707 flat angles C4'-P-C4' energy: -102.108 flat angles P-C4'-P energy: -75.329 tors. eta vs tors. theta energy: -162.653 Dist. restrs. and SS energy: 31.234 (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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1542.326256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.326256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.743739 (E_RNA) where: Base-Base interactions energy: -1075.941 where: short stacking energy: -435.739 Base-Backbone interact. energy: -0.287 local terms energy: -497.515904 where: bonds (distance) C4'-P energy: -88.647 bonds (distance) P-C4' energy: -85.945 flat angles C4'-P-C4' energy: -109.438 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -154.190 Dist. restrs. and SS energy: 31.417 (S_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: 306 Temperature: 1.050000 Total energy: -1505.686549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.686549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.900235 (E_RNA) where: Base-Base interactions energy: -1057.057 where: short stacking energy: -454.715 Base-Backbone interact. energy: 0.621 local terms energy: -487.463254 where: bonds (distance) C4'-P energy: -88.823 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -99.861 flat angles P-C4'-P energy: -73.459 tors. eta vs tors. theta energy: -149.453 Dist. restrs. and SS energy: 38.214 (S_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: 306 Temperature: 1.100000 Total energy: -1426.347248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.347248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.982491 (E_RNA) where: Base-Base interactions energy: -1020.106 where: short stacking energy: -414.672 Base-Backbone interact. energy: -0.911 local terms energy: -449.965582 where: bonds (distance) C4'-P energy: -85.523 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -92.724 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -135.134 Dist. restrs. and SS energy: 44.635 (S_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: 306 Temperature: 1.150000 Total energy: -1389.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.606376 (E_RNA) where: Base-Base interactions energy: -993.654 where: short stacking energy: -411.007 Base-Backbone interact. energy: -0.462 local terms energy: -430.490591 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -71.219 flat angles C4'-P-C4' energy: -90.793 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -137.574 Dist. restrs. and SS energy: 34.775 (S_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: 306 Temperature: 1.200000 Total energy: -1336.933297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.933297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.943206 (E_RNA) where: Base-Base interactions energy: -925.922 where: short stacking energy: -400.550 Base-Backbone interact. energy: -1.267 local terms energy: -447.753995 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -106.496 flat angles P-C4'-P energy: -65.727 tors. eta vs tors. theta energy: -137.590 Dist. restrs. and SS energy: 38.010 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1214.157636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.157636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.703101 (E_RNA) where: Base-Base interactions energy: -873.687 where: short stacking energy: -349.209 Base-Backbone interact. energy: -1.083 local terms energy: -385.932726 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -113.455 Dist. restrs. and SS energy: 46.545 (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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1106.425237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.425237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.383465 (E_RNA) where: Base-Base interactions energy: -780.527 where: short stacking energy: -313.817 Base-Backbone interact. energy: 0.762 local terms energy: -371.618064 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -72.346 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -101.472 Dist. restrs. and SS energy: 44.958 (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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1121.751692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.751692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.341893 (E_RNA) where: Base-Base interactions energy: -797.787 where: short stacking energy: -319.213 Base-Backbone interact. energy: -0.418 local terms energy: -376.136845 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -68.362 flat angles C4'-P-C4' energy: -85.609 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -99.718 Dist. restrs. and SS energy: 52.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1656.464443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.464443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.210457 (E_RNA) where: Base-Base interactions energy: -1179.529 where: short stacking energy: -491.361 Base-Backbone interact. energy: 2.004 local terms energy: -522.686318 where: bonds (distance) C4'-P energy: -74.584 bonds (distance) P-C4' energy: -96.438 flat angles C4'-P-C4' energy: -108.128 flat angles P-C4'-P energy: -74.564 tors. eta vs tors. theta energy: -168.972 Dist. restrs. and SS energy: 43.746 (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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1618.085279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.234553 (E_RNA) where: Base-Base interactions energy: -1132.560 where: short stacking energy: -478.295 Base-Backbone interact. energy: -0.729 local terms energy: -515.945612 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -100.691 flat angles P-C4'-P energy: -74.256 tors. eta vs tors. theta energy: -165.401 Dist. restrs. and SS energy: 31.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1523.258331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.258331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.643234 (E_RNA) where: Base-Base interactions energy: -1067.425 where: short stacking energy: -437.123 Base-Backbone interact. energy: -2.588 local terms energy: -482.631042 where: bonds (distance) C4'-P energy: -85.597 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -91.365 flat angles P-C4'-P energy: -70.185 tors. eta vs tors. theta energy: -151.817 Dist. restrs. and SS energy: 29.385 (S_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: 307 Temperature: 1.050000 Total energy: -1504.472680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.472680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.881406 (E_RNA) where: Base-Base interactions energy: -1062.002 where: short stacking energy: -449.128 Base-Backbone interact. energy: -1.304 local terms energy: -479.575370 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -93.367 flat angles P-C4'-P energy: -76.995 tors. eta vs tors. theta energy: -146.766 Dist. restrs. and SS energy: 38.409 (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: 307 Temperature: 1.100000 Total energy: -1422.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.877512 (E_RNA) where: Base-Base interactions energy: -1007.723 where: short stacking energy: -420.036 Base-Backbone interact. energy: -1.102 local terms energy: -457.053145 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -148.232 Dist. restrs. and SS energy: 43.593 (S_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: 307 Temperature: 1.150000 Total energy: -1424.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.771472 (E_RNA) where: Base-Base interactions energy: -1026.698 where: short stacking energy: -430.819 Base-Backbone interact. energy: 0.808 local terms energy: -434.881403 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -102.544 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -139.353 Dist. restrs. and SS energy: 36.105 (S_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: 307 Temperature: 1.200000 Total energy: -1335.784845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.784845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.506486 (E_RNA) where: Base-Base interactions energy: -937.966 where: short stacking energy: -382.902 Base-Backbone interact. energy: 0.659 local terms energy: -430.200077 where: bonds (distance) C4'-P energy: -66.366 bonds (distance) P-C4' energy: -70.619 flat angles C4'-P-C4' energy: -92.351 flat angles P-C4'-P energy: -66.361 tors. eta vs tors. theta energy: -134.503 Dist. restrs. and SS energy: 31.722 (S_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: 307 Temperature: 1.250000 Total energy: -1209.856773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.856773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.386893 (E_RNA) where: Base-Base interactions energy: -821.897 where: short stacking energy: -359.739 Base-Backbone interact. energy: -1.266 local terms energy: -425.224081 where: bonds (distance) C4'-P energy: -72.343 bonds (distance) P-C4' energy: -78.259 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -121.119 Dist. restrs. and SS energy: 38.530 (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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1190.716273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.716273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.999644 (E_RNA) where: Base-Base interactions energy: -839.396 where: short stacking energy: -342.019 Base-Backbone interact. energy: 1.658 local terms energy: -395.261123 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -121.950 Dist. restrs. and SS energy: 42.283 (S_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: 307 Temperature: 1.350000 Total energy: -1103.268736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.268736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.364754 (E_RNA) where: Base-Base interactions energy: -773.127 where: short stacking energy: -318.487 Base-Backbone interact. energy: -2.194 local terms energy: -381.043592 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -88.530 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: 53.096 (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: 308 Temperature: 0.900000 Total energy: -1635.171783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.171783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.798991 (E_RNA) where: Base-Base interactions energy: -1153.570 where: short stacking energy: -476.664 Base-Backbone interact. energy: -1.345 local terms energy: -524.883960 where: bonds (distance) C4'-P energy: -85.919 bonds (distance) P-C4' energy: -95.365 flat angles C4'-P-C4' energy: -110.012 flat angles P-C4'-P energy: -75.468 tors. eta vs tors. theta energy: -158.119 Dist. restrs. and SS energy: 44.627 (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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1605.951563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.951563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.728334 (E_RNA) where: Base-Base interactions energy: -1123.091 where: short stacking energy: -486.635 Base-Backbone interact. energy: -0.943 local terms energy: -512.694106 where: bonds (distance) C4'-P energy: -84.432 bonds (distance) P-C4' energy: -87.054 flat angles C4'-P-C4' energy: -101.297 flat angles P-C4'-P energy: -75.195 tors. eta vs tors. theta energy: -164.716 Dist. restrs. and SS energy: 30.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1541.767944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.767944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.690068 (E_RNA) where: Base-Base interactions energy: -1102.907 where: short stacking energy: -450.937 Base-Backbone interact. energy: -1.749 local terms energy: -468.033440 where: bonds (distance) C4'-P energy: -81.826 bonds (distance) P-C4' energy: -81.553 flat angles C4'-P-C4' energy: -99.033 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -148.197 Dist. restrs. and SS energy: 30.922 (S_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: 308 Temperature: 1.050000 Total energy: -1490.312441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.312441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.031069 (E_RNA) where: Base-Base interactions energy: -1082.595 where: short stacking energy: -445.491 Base-Backbone interact. energy: -0.911 local terms energy: -448.525089 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -95.334 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -141.811 Dist. restrs. and SS energy: 41.719 (S_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: -1388.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.023271 (E_RNA) where: Base-Base interactions energy: -980.676 where: short stacking energy: -413.465 Base-Backbone interact. energy: -0.088 local terms energy: -438.259191 where: bonds (distance) C4'-P energy: -82.521 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -66.425 tors. eta vs tors. theta energy: -124.510 Dist. restrs. and SS energy: 30.465 (S_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: 308 Temperature: 1.150000 Total energy: -1385.030123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.030123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.119302 (E_RNA) where: Base-Base interactions energy: -987.263 where: short stacking energy: -407.789 Base-Backbone interact. energy: 0.308 local terms energy: -443.164491 where: bonds (distance) C4'-P energy: -73.627 bonds (distance) P-C4' energy: -77.222 flat angles C4'-P-C4' energy: -87.802 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -142.914 Dist. restrs. and SS energy: 45.089 (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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1315.607292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.607292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.652725 (E_RNA) where: Base-Base interactions energy: -927.083 where: short stacking energy: -394.206 Base-Backbone interact. energy: -1.372 local terms energy: -429.197623 where: bonds (distance) C4'-P energy: -81.409 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -136.486 Dist. restrs. and SS energy: 42.045 (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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1188.656755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.656755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.454056 (E_RNA) where: Base-Base interactions energy: -862.199 where: short stacking energy: -354.608 Base-Backbone interact. energy: -1.409 local terms energy: -368.846379 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -74.311 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -120.275 Dist. restrs. and SS energy: 43.797 (S_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: 308 Temperature: 1.300000 Total energy: -1214.608256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.608256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.308303 (E_RNA) where: Base-Base interactions energy: -859.742 where: short stacking energy: -353.091 Base-Backbone interact. energy: -1.171 local terms energy: -398.394925 where: bonds (distance) C4'-P energy: -76.239 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -79.698 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -117.835 Dist. restrs. and SS energy: 44.700 (S_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: 308 Temperature: 1.350000 Total energy: -1087.770675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.770675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.986944 (E_RNA) where: Base-Base interactions energy: -815.818 where: short stacking energy: -327.359 Base-Backbone interact. energy: 0.510 local terms energy: -318.678673 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -100.004 Dist. restrs. and SS energy: 46.216 (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: 309 Temperature: 0.900000 Total energy: -1637.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.263467 (E_RNA) where: Base-Base interactions energy: -1169.914 where: short stacking energy: -476.962 Base-Backbone interact. energy: -1.112 local terms energy: -511.237871 where: bonds (distance) C4'-P energy: -84.609 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -112.329 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -157.434 Dist. restrs. and SS energy: 44.442 (S_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: 309 Temperature: 0.950000 Total energy: -1609.090481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.728325 (E_RNA) where: Base-Base interactions energy: -1135.602 where: short stacking energy: -487.516 Base-Backbone interact. energy: -0.701 local terms energy: -503.425591 where: bonds (distance) C4'-P energy: -84.825 bonds (distance) P-C4' energy: -78.695 flat angles C4'-P-C4' energy: -111.505 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -165.207 Dist. restrs. and SS energy: 30.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1561.266613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.266613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.550301 (E_RNA) where: Base-Base interactions energy: -1124.405 where: short stacking energy: -466.476 Base-Backbone interact. energy: -0.292 local terms energy: -467.852810 where: bonds (distance) C4'-P energy: -86.811 bonds (distance) P-C4' energy: -75.393 flat angles C4'-P-C4' energy: -80.407 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -152.278 Dist. restrs. and SS energy: 31.284 (S_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: 309 Temperature: 1.050000 Total energy: -1477.373382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.373382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.788753 (E_RNA) where: Base-Base interactions energy: -1042.568 where: short stacking energy: -435.963 Base-Backbone interact. energy: 0.918 local terms energy: -478.138107 where: bonds (distance) C4'-P energy: -84.330 bonds (distance) P-C4' energy: -77.439 flat angles C4'-P-C4' energy: -103.418 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -140.722 Dist. restrs. and SS energy: 42.415 (S_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: -1380.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.452622 (E_RNA) where: Base-Base interactions energy: -1002.536 where: short stacking energy: -402.271 Base-Backbone interact. energy: -1.619 local terms energy: -416.297349 where: bonds (distance) C4'-P energy: -76.035 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -125.063 Dist. restrs. and SS energy: 40.062 (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: 309 Temperature: 1.150000 Total energy: -1321.062823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.062823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.590777 (E_RNA) where: Base-Base interactions energy: -907.046 where: short stacking energy: -371.958 Base-Backbone interact. energy: -1.906 local terms energy: -450.638190 where: bonds (distance) C4'-P energy: -77.724 bonds (distance) P-C4' energy: -87.853 flat angles C4'-P-C4' energy: -93.327 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 38.528 (S_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: 309 Temperature: 1.200000 Total energy: -1366.828303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.828303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.045864 (E_RNA) where: Base-Base interactions energy: -995.072 where: short stacking energy: -411.513 Base-Backbone interact. energy: -1.990 local terms energy: -409.983885 where: bonds (distance) C4'-P energy: -70.725 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -93.724 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -131.341 Dist. restrs. and SS energy: 40.218 (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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1181.019316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.019316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.985329 (E_RNA) where: Base-Base interactions energy: -835.951 where: short stacking energy: -333.643 Base-Backbone interact. energy: 4.419 local terms energy: -391.453396 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -94.143 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -109.985 Dist. restrs. and SS energy: 41.966 (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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1172.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.231640 (E_RNA) where: Base-Base interactions energy: -838.065 where: short stacking energy: -322.985 Base-Backbone interact. energy: -0.625 local terms energy: -377.541656 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -71.983 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -106.383 Dist. restrs. and SS energy: 44.054 (S_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: 309 Temperature: 1.350000 Total energy: -1148.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.269156 (E_RNA) where: Base-Base interactions energy: -842.373 where: short stacking energy: -343.197 Base-Backbone interact. energy: 0.862 local terms energy: -354.758043 where: bonds (distance) C4'-P energy: -63.372 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 47.457 (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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1630.814935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.814935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.124663 (E_RNA) where: Base-Base interactions energy: -1157.295 where: short stacking energy: -477.375 Base-Backbone interact. energy: -1.659 local terms energy: -516.169960 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -90.014 flat angles C4'-P-C4' energy: -98.630 flat angles P-C4'-P energy: -78.163 tors. eta vs tors. theta energy: -159.775 Dist. restrs. and SS energy: 44.310 (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: 310 Temperature: 0.950000 Total energy: -1603.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.869184 (E_RNA) where: Base-Base interactions energy: -1112.653 where: short stacking energy: -475.036 Base-Backbone interact. energy: -0.737 local terms energy: -523.478866 where: bonds (distance) C4'-P energy: -84.834 bonds (distance) P-C4' energy: -93.413 flat angles C4'-P-C4' energy: -104.448 flat angles P-C4'-P energy: -70.875 tors. eta vs tors. theta energy: -169.908 Dist. restrs. and SS energy: 32.925 (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: 310 Temperature: 1.000000 Total energy: -1551.819948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.819948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.882850 (E_RNA) where: Base-Base interactions energy: -1088.146 where: short stacking energy: -447.768 Base-Backbone interact. energy: 2.491 local terms energy: -498.228236 where: bonds (distance) C4'-P energy: -86.074 bonds (distance) P-C4' energy: -80.670 flat angles C4'-P-C4' energy: -100.857 flat angles P-C4'-P energy: -75.220 tors. eta vs tors. theta energy: -155.407 Dist. restrs. and SS energy: 32.063 (S_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: 310 Temperature: 1.050000 Total energy: -1492.018862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.187805 (E_RNA) where: Base-Base interactions energy: -1069.628 where: short stacking energy: -451.287 Base-Backbone interact. energy: 2.073 local terms energy: -461.632819 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -65.227 tors. eta vs tors. theta energy: -146.135 Dist. restrs. and SS energy: 37.169 (S_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: -1429.810655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.810655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.979768 (E_RNA) where: Base-Base interactions energy: -1020.446 where: short stacking energy: -438.195 Base-Backbone interact. energy: -1.670 local terms energy: -454.864052 where: bonds (distance) C4'-P energy: -77.075 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -61.081 tors. eta vs tors. theta energy: -142.936 Dist. restrs. and SS energy: 47.169 (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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1312.836702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.836702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.323175 (E_RNA) where: Base-Base interactions energy: -921.582 where: short stacking energy: -391.595 Base-Backbone interact. energy: -0.567 local terms energy: -429.174316 where: bonds (distance) C4'-P energy: -85.877 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -126.601 Dist. restrs. and SS energy: 38.486 (S_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: 310 Temperature: 1.200000 Total energy: -1303.791011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.791011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.182954 (E_RNA) where: Base-Base interactions energy: -926.372 where: short stacking energy: -398.789 Base-Backbone interact. energy: 1.188 local terms energy: -424.998450 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -85.440 flat angles C4'-P-C4' energy: -89.413 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -130.641 Dist. restrs. and SS energy: 46.392 (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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1133.306455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.306455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.035973 (E_RNA) where: Base-Base interactions energy: -783.623 where: short stacking energy: -310.482 Base-Backbone interact. energy: 4.190 local terms energy: -397.603295 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -85.975 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -109.426 Dist. restrs. and SS energy: 43.730 (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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1134.012398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.012398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.941030 (E_RNA) where: Base-Base interactions energy: -792.124 where: short stacking energy: -307.272 Base-Backbone interact. energy: -2.154 local terms energy: -381.663038 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -106.495 Dist. restrs. and SS energy: 41.929 (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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1132.819593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.819593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.397391 (E_RNA) where: Base-Base interactions energy: -798.757 where: short stacking energy: -361.144 Base-Backbone interact. energy: -0.981 local terms energy: -372.659369 where: bonds (distance) C4'-P energy: -70.508 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -111.457 Dist. restrs. and SS energy: 39.578 (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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1643.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.157124 (E_RNA) where: Base-Base interactions energy: -1175.296 where: short stacking energy: -489.020 Base-Backbone interact. energy: 0.509 local terms energy: -514.369290 where: bonds (distance) C4'-P energy: -87.054 bonds (distance) P-C4' energy: -89.349 flat angles C4'-P-C4' energy: -105.621 flat angles P-C4'-P energy: -66.089 tors. eta vs tors. theta energy: -166.257 Dist. restrs. and SS energy: 45.330 (S_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: -1604.513725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.513725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.007577 (E_RNA) where: Base-Base interactions energy: -1115.965 where: short stacking energy: -478.698 Base-Backbone interact. energy: -0.973 local terms energy: -519.069624 where: bonds (distance) C4'-P energy: -97.113 bonds (distance) P-C4' energy: -77.586 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -161.521 Dist. restrs. and SS energy: 31.494 (S_DIST_RNA) chem. 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: -1561.720522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.720522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.388650 (E_RNA) where: Base-Base interactions energy: -1075.483 where: short stacking energy: -449.901 Base-Backbone interact. energy: -2.030 local terms energy: -512.875415 where: bonds (distance) C4'-P energy: -94.118 bonds (distance) P-C4' energy: -87.167 flat angles C4'-P-C4' energy: -101.477 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -162.482 Dist. restrs. and SS energy: 28.668 (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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1500.315364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.315364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.060937 (E_RNA) where: Base-Base interactions energy: -1049.606 where: short stacking energy: -440.155 Base-Backbone interact. energy: -2.325 local terms energy: -485.130099 where: bonds (distance) C4'-P energy: -81.770 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -97.648 flat angles P-C4'-P energy: -77.325 tors. eta vs tors. theta energy: -149.094 Dist. restrs. and SS energy: 36.746 (S_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: -1407.527350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.527350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.236530 (E_RNA) where: Base-Base interactions energy: -987.302 where: short stacking energy: -410.730 Base-Backbone interact. energy: 0.943 local terms energy: -461.877512 where: bonds (distance) C4'-P energy: -81.398 bonds (distance) P-C4' energy: -94.441 flat angles C4'-P-C4' energy: -89.783 flat angles P-C4'-P energy: -62.109 tors. eta vs tors. theta energy: -134.147 Dist. restrs. and SS energy: 40.709 (S_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: 311 Temperature: 1.150000 Total energy: -1362.230487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.230487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.693946 (E_RNA) where: Base-Base interactions energy: -980.906 where: short stacking energy: -420.625 Base-Backbone interact. energy: -0.373 local terms energy: -424.414951 where: bonds (distance) C4'-P energy: -66.236 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -84.062 flat angles P-C4'-P energy: -71.785 tors. eta vs tors. theta energy: -132.509 Dist. restrs. and SS energy: 43.463 (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: 311 Temperature: 1.200000 Total energy: -1294.930820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.930820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.123659 (E_RNA) where: Base-Base interactions energy: -900.800 where: short stacking energy: -382.752 Base-Backbone interact. energy: -0.269 local terms energy: -431.054761 where: bonds (distance) C4'-P energy: -79.312 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -87.288 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -135.293 Dist. restrs. and SS energy: 37.193 (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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1164.172185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.172185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.822759 (E_RNA) where: Base-Base interactions energy: -851.927 where: short stacking energy: -346.491 Base-Backbone interact. energy: -0.736 local terms energy: -358.159928 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -115.999 Dist. restrs. and SS energy: 46.651 (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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1119.894398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.894398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.142673 (E_RNA) where: Base-Base interactions energy: -796.525 where: short stacking energy: -331.045 Base-Backbone interact. energy: -1.757 local terms energy: -369.860500 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -73.256 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -105.538 Dist. restrs. and SS energy: 48.248 (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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1154.954264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.954264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.722655 (E_RNA) where: Base-Base interactions energy: -803.090 where: short stacking energy: -317.257 Base-Backbone interact. energy: -2.112 local terms energy: -398.520931 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -113.103 Dist. restrs. and SS energy: 48.768 (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: 312 Temperature: 0.900000 Total energy: -1652.222110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.222110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.815781 (E_RNA) where: Base-Base interactions energy: -1176.861 where: short stacking energy: -490.014 Base-Backbone interact. energy: -0.840 local terms energy: -519.115258 where: bonds (distance) C4'-P energy: -82.811 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -106.759 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -161.590 Dist. restrs. and SS energy: 44.594 (S_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: -1591.209607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.209607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.251119 (E_RNA) where: Base-Base interactions energy: -1115.996 where: short stacking energy: -487.995 Base-Backbone interact. energy: -0.476 local terms energy: -508.778689 where: bonds (distance) C4'-P energy: -77.826 bonds (distance) P-C4' energy: -96.934 flat angles C4'-P-C4' energy: -98.180 flat angles P-C4'-P energy: -71.517 tors. eta vs tors. theta energy: -164.322 Dist. restrs. and SS energy: 34.042 (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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1552.220651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.220651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.641443 (E_RNA) where: Base-Base interactions energy: -1078.220 where: short stacking energy: -442.445 Base-Backbone interact. energy: -3.269 local terms energy: -503.152681 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -94.271 flat angles C4'-P-C4' energy: -104.123 flat angles P-C4'-P energy: -63.034 tors. eta vs tors. theta energy: -161.424 Dist. restrs. and SS energy: 32.421 (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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1500.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.580515 (E_RNA) where: Base-Base interactions energy: -1074.606 where: short stacking energy: -449.017 Base-Backbone interact. energy: -1.673 local terms energy: -461.302436 where: bonds (distance) C4'-P energy: -79.957 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -65.685 tors. eta vs tors. theta energy: -141.942 Dist. restrs. and SS energy: 36.717 (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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1420.466462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.466462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.122353 (E_RNA) where: Base-Base interactions energy: -1035.192 where: short stacking energy: -431.206 Base-Backbone interact. energy: -0.271 local terms energy: -427.659362 where: bonds (distance) C4'-P energy: -86.068 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -88.074 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -143.253 Dist. restrs. and SS energy: 42.656 (S_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: -1368.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.168109 (E_RNA) where: Base-Base interactions energy: -974.574 where: short stacking energy: -402.454 Base-Backbone interact. energy: 0.869 local terms energy: -437.463493 where: bonds (distance) C4'-P energy: -78.641 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -87.874 flat angles P-C4'-P energy: -67.380 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 42.260 (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: 312 Temperature: 1.200000 Total energy: -1236.541541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.541541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.514044 (E_RNA) where: Base-Base interactions energy: -869.497 where: short stacking energy: -375.316 Base-Backbone interact. energy: -0.001 local terms energy: -412.015881 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -78.884 flat angles C4'-P-C4' energy: -90.593 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -118.798 Dist. restrs. and SS energy: 44.973 (S_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: -1243.283777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.283777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.099098 (E_RNA) where: Base-Base interactions energy: -881.884 where: short stacking energy: -372.361 Base-Backbone interact. energy: -0.955 local terms energy: -395.260407 where: bonds (distance) C4'-P energy: -70.966 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -123.839 Dist. restrs. and SS energy: 34.815 (S_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: 312 Temperature: 1.300000 Total energy: -1115.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.488019 (E_RNA) where: Base-Base interactions energy: -787.310 where: short stacking energy: -335.075 Base-Backbone interact. energy: -1.295 local terms energy: -369.883093 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -87.957 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -113.025 Dist. restrs. and SS energy: 43.270 (S_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: 312 Temperature: 1.350000 Total energy: -1118.818060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.818060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.238696 (E_RNA) where: Base-Base interactions energy: -789.268 where: short stacking energy: -342.903 Base-Backbone interact. energy: -0.568 local terms energy: -374.402585 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -117.311 Dist. restrs. and SS energy: 45.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1623.101735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.101735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.065903 (E_RNA) where: Base-Base interactions energy: -1175.451 where: short stacking energy: -489.073 Base-Backbone interact. energy: -0.934 local terms energy: -490.680790 where: bonds (distance) C4'-P energy: -78.621 bonds (distance) P-C4' energy: -95.746 flat angles C4'-P-C4' energy: -95.389 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -160.388 Dist. restrs. and SS energy: 43.964 (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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1608.175010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.175010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.323590 (E_RNA) where: Base-Base interactions energy: -1132.977 where: short stacking energy: -483.435 Base-Backbone interact. energy: -4.153 local terms energy: -502.194027 where: bonds (distance) C4'-P energy: -81.417 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -102.748 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -165.925 Dist. restrs. and SS energy: 31.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1541.887393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.887393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.163308 (E_RNA) where: Base-Base interactions energy: -1080.486 where: short stacking energy: -465.430 Base-Backbone interact. energy: -1.578 local terms energy: -491.098797 where: bonds (distance) C4'-P energy: -82.874 bonds (distance) P-C4' energy: -84.582 flat angles C4'-P-C4' energy: -105.239 flat angles P-C4'-P energy: -62.380 tors. eta vs tors. theta energy: -156.023 Dist. restrs. and SS energy: 31.276 (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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1477.679895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.679895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.118699 (E_RNA) where: Base-Base interactions energy: -1057.737 where: short stacking energy: -444.181 Base-Backbone interact. energy: 0.374 local terms energy: -460.755857 where: bonds (distance) C4'-P energy: -69.833 bonds (distance) P-C4' energy: -83.623 flat angles C4'-P-C4' energy: -96.927 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -145.470 Dist. restrs. and SS energy: 40.439 (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: 313 Temperature: 1.100000 Total energy: -1428.320626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.320626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.595501 (E_RNA) where: Base-Base interactions energy: -1022.640 where: short stacking energy: -434.838 Base-Backbone interact. energy: 2.178 local terms energy: -452.133448 where: bonds (distance) C4'-P energy: -83.846 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -138.026 Dist. restrs. and SS energy: 44.275 (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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1297.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.382936 (E_RNA) where: Base-Base interactions energy: -895.933 where: short stacking energy: -368.741 Base-Backbone interact. energy: 1.320 local terms energy: -446.769956 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -81.528 flat angles C4'-P-C4' energy: -91.683 flat angles P-C4'-P energy: -60.461 tors. eta vs tors. theta energy: -135.870 Dist. restrs. and SS energy: 43.529 (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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1331.515039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.515039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.607334 (E_RNA) where: Base-Base interactions energy: -930.366 where: short stacking energy: -405.991 Base-Backbone interact. energy: 0.321 local terms energy: -441.562966 where: bonds (distance) C4'-P energy: -73.969 bonds (distance) P-C4' energy: -84.117 flat angles C4'-P-C4' energy: -102.138 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 40.092 (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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1261.432648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.432648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.602704 (E_RNA) where: Base-Base interactions energy: -884.973 where: short stacking energy: -372.019 Base-Backbone interact. energy: -0.849 local terms energy: -410.781520 where: bonds (distance) C4'-P energy: -73.879 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -130.529 Dist. restrs. and SS energy: 35.170 (S_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: 313 Temperature: 1.300000 Total energy: -1112.460877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.460877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.999047 (E_RNA) where: Base-Base interactions energy: -778.475 where: short stacking energy: -325.042 Base-Backbone interact. energy: 1.148 local terms energy: -368.671889 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -66.092 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -111.221 Dist. restrs. and SS energy: 33.538 (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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1133.779534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.779534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.041644 (E_RNA) where: Base-Base interactions energy: -787.972 where: short stacking energy: -340.132 Base-Backbone interact. energy: 0.078 local terms energy: -390.147492 where: bonds (distance) C4'-P energy: -71.701 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -50.563 tors. eta vs tors. theta energy: -108.317 Dist. restrs. and SS energy: 44.262 (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: 314 Temperature: 0.900000 Total energy: -1632.543894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.543894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.074540 (E_RNA) where: Base-Base interactions energy: -1153.911 where: short stacking energy: -476.273 Base-Backbone interact. energy: 0.269 local terms energy: -524.432715 where: bonds (distance) C4'-P energy: -89.377 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -103.134 flat angles P-C4'-P energy: -80.293 tors. eta vs tors. theta energy: -167.819 Dist. restrs. and SS energy: 45.531 (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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1615.847715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.847715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.587058 (E_RNA) where: Base-Base interactions energy: -1118.750 where: short stacking energy: -474.715 Base-Backbone interact. energy: -1.743 local terms energy: -525.093419 where: bonds (distance) C4'-P energy: -99.113 bonds (distance) P-C4' energy: -91.503 flat angles C4'-P-C4' energy: -96.168 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -160.979 Dist. restrs. and SS energy: 29.739 (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: 314 Temperature: 1.000000 Total energy: -1535.429775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.429775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.126467 (E_RNA) where: Base-Base interactions energy: -1088.711 where: short stacking energy: -451.813 Base-Backbone interact. energy: -0.034 local terms energy: -478.381562 where: bonds (distance) C4'-P energy: -81.880 bonds (distance) P-C4' energy: -75.450 flat angles C4'-P-C4' energy: -105.327 flat angles P-C4'-P energy: -67.537 tors. eta vs tors. theta energy: -148.187 Dist. restrs. and SS energy: 31.697 (S_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: 314 Temperature: 1.050000 Total energy: -1479.685205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.685205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.695027 (E_RNA) where: Base-Base interactions energy: -1033.910 where: short stacking energy: -415.447 Base-Backbone interact. energy: 0.612 local terms energy: -485.397019 where: bonds (distance) C4'-P energy: -95.790 bonds (distance) P-C4' energy: -83.572 flat angles C4'-P-C4' energy: -98.772 flat angles P-C4'-P energy: -71.038 tors. eta vs tors. theta energy: -136.224 Dist. restrs. and SS energy: 39.010 (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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1416.878588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.878588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.781416 (E_RNA) where: Base-Base interactions energy: -1005.991 where: short stacking energy: -408.986 Base-Backbone interact. energy: 2.351 local terms energy: -451.141404 where: bonds (distance) C4'-P energy: -79.861 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -141.978 Dist. restrs. and SS energy: 37.903 (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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1305.114799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.114799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.456934 (E_RNA) where: Base-Base interactions energy: -928.692 where: short stacking energy: -379.696 Base-Backbone interact. energy: 0.024 local terms energy: -417.788970 where: bonds (distance) C4'-P energy: -89.458 bonds (distance) P-C4' energy: -79.569 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -121.311 Dist. restrs. and SS energy: 41.342 (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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1283.007493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.007493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.811634 (E_RNA) where: Base-Base interactions energy: -922.731 where: short stacking energy: -371.125 Base-Backbone interact. energy: -2.114 local terms energy: -399.966651 where: bonds (distance) C4'-P energy: -72.643 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -120.891 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1225.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.920579 (E_RNA) where: Base-Base interactions energy: -860.191 where: short stacking energy: -345.235 Base-Backbone interact. energy: 1.772 local terms energy: -402.501318 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -81.274 flat angles C4'-P-C4' energy: -77.628 flat angles P-C4'-P energy: -58.614 tors. eta vs tors. theta energy: -114.840 Dist. restrs. and SS energy: 35.720 (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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1228.464246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.464246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.175378 (E_RNA) where: Base-Base interactions energy: -877.642 where: short stacking energy: -356.359 Base-Backbone interact. energy: -1.598 local terms energy: -395.935050 where: bonds (distance) C4'-P energy: -65.496 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -88.233 flat angles P-C4'-P energy: -61.080 tors. eta vs tors. theta energy: -118.504 Dist. restrs. and SS energy: 46.711 (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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1075.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.506197 (E_RNA) where: Base-Base interactions energy: -741.328 where: short stacking energy: -315.070 Base-Backbone interact. energy: -1.043 local terms energy: -377.135372 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 43.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1634.458766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.458766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.664184 (E_RNA) where: Base-Base interactions energy: -1157.075 where: short stacking energy: -505.348 Base-Backbone interact. energy: -2.015 local terms energy: -520.574017 where: bonds (distance) C4'-P energy: -91.761 bonds (distance) P-C4' energy: -82.396 flat angles C4'-P-C4' energy: -105.376 flat angles P-C4'-P energy: -78.128 tors. eta vs tors. theta energy: -162.912 Dist. restrs. and SS energy: 45.205 (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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1604.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.200464 (E_RNA) where: Base-Base interactions energy: -1107.160 where: short stacking energy: -462.769 Base-Backbone interact. energy: -1.061 local terms energy: -528.978771 where: bonds (distance) C4'-P energy: -93.595 bonds (distance) P-C4' energy: -96.104 flat angles C4'-P-C4' energy: -104.555 flat angles P-C4'-P energy: -77.564 tors. eta vs tors. theta energy: -157.161 Dist. restrs. and SS energy: 33.085 (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: 315 Temperature: 1.000000 Total energy: -1537.060408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.060408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.748019 (E_RNA) where: Base-Base interactions energy: -1085.456 where: short stacking energy: -454.900 Base-Backbone interact. energy: -1.683 local terms energy: -484.608356 where: bonds (distance) C4'-P energy: -87.919 bonds (distance) P-C4' energy: -78.678 flat angles C4'-P-C4' energy: -89.830 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -154.389 Dist. restrs. and SS energy: 34.688 (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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1496.523132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.523132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.881783 (E_RNA) where: Base-Base interactions energy: -1075.204 where: short stacking energy: -439.122 Base-Backbone interact. energy: 0.727 local terms energy: -461.404010 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -100.748 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -148.281 Dist. restrs. and SS energy: 39.359 (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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1421.067185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.067185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.714594 (E_RNA) where: Base-Base interactions energy: -1038.448 where: short stacking energy: -427.783 Base-Backbone interact. energy: -1.464 local terms energy: -426.802094 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -135.653 Dist. restrs. and SS energy: 45.647 (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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1333.338625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.338625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.268214 (E_RNA) where: Base-Base interactions energy: -949.721 where: short stacking energy: -409.407 Base-Backbone interact. energy: -1.548 local terms energy: -419.999542 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -82.967 flat angles C4'-P-C4' energy: -87.281 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -137.726 Dist. restrs. and SS energy: 37.930 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1263.435568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.435568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.487764 (E_RNA) where: Base-Base interactions energy: -870.452 where: short stacking energy: -357.717 Base-Backbone interact. energy: -1.011 local terms energy: -433.024184 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -89.257 flat angles P-C4'-P energy: -72.893 tors. eta vs tors. theta energy: -129.361 Dist. restrs. and SS energy: 41.052 (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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1235.153670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.153670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.896855 (E_RNA) where: Base-Base interactions energy: -857.900 where: short stacking energy: -358.960 Base-Backbone interact. energy: 1.082 local terms energy: -415.079498 where: bonds (distance) C4'-P energy: -73.630 bonds (distance) P-C4' energy: -89.672 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -122.909 Dist. restrs. and SS energy: 36.743 (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: 315 Temperature: 1.300000 Total energy: -1206.204627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.204627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.463910 (E_RNA) where: Base-Base interactions energy: -867.546 where: short stacking energy: -345.834 Base-Backbone interact. energy: -0.131 local terms energy: -378.786632 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -65.064 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -112.064 Dist. restrs. and SS energy: 40.259 (S_DIST_RNA) chem. 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: -1095.494401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.494401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.894754 (E_RNA) where: Base-Base interactions energy: -761.964 where: short stacking energy: -314.312 Base-Backbone interact. energy: -2.218 local terms energy: -366.712917 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: 35.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1631.637737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.637737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.430329 (E_RNA) where: Base-Base interactions energy: -1153.536 where: short stacking energy: -472.882 Base-Backbone interact. energy: -2.719 local terms energy: -516.175619 where: bonds (distance) C4'-P energy: -86.972 bonds (distance) P-C4' energy: -92.415 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -74.569 tors. eta vs tors. theta energy: -161.218 Dist. restrs. and SS energy: 40.793 (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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1587.253192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.253192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.161601 (E_RNA) where: Base-Base interactions energy: -1101.662 where: short stacking energy: -466.223 Base-Backbone interact. energy: -3.806 local terms energy: -512.693894 where: bonds (distance) C4'-P energy: -93.580 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -97.660 flat angles P-C4'-P energy: -73.250 tors. eta vs tors. theta energy: -165.015 Dist. restrs. and SS energy: 30.908 (S_DIST_RNA) chem. 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: -1534.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.359949 (E_RNA) where: Base-Base interactions energy: -1085.035 where: short stacking energy: -439.358 Base-Backbone interact. energy: -2.052 local terms energy: -478.273342 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -86.504 flat angles C4'-P-C4' energy: -98.545 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -152.124 Dist. restrs. and SS energy: 31.340 (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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1483.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.295717 (E_RNA) where: Base-Base interactions energy: -1052.718 where: short stacking energy: -422.324 Base-Backbone interact. energy: 4.746 local terms energy: -474.323042 where: bonds (distance) C4'-P energy: -79.219 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -96.837 flat angles P-C4'-P energy: -70.103 tors. eta vs tors. theta energy: -144.515 Dist. restrs. and SS energy: 39.042 (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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1422.287357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.287357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.080046 (E_RNA) where: Base-Base interactions energy: -1044.826 where: short stacking energy: -427.937 Base-Backbone interact. energy: -3.039 local terms energy: -419.215411 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -145.167 Dist. restrs. and SS energy: 44.793 (S_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: -1358.471959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.471959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.402741 (E_RNA) where: Base-Base interactions energy: -980.716 where: short stacking energy: -401.072 Base-Backbone interact. energy: -1.902 local terms energy: -418.784354 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -77.329 flat angles C4'-P-C4' energy: -86.072 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -133.509 Dist. restrs. and SS energy: 42.931 (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: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1298.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.280349 (E_RNA) where: Base-Base interactions energy: -934.321 where: short stacking energy: -384.557 Base-Backbone interact. energy: 0.187 local terms energy: -403.146496 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -52.635 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 38.374 (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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1180.570461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.570461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.324325 (E_RNA) where: Base-Base interactions energy: -853.412 where: short stacking energy: -346.509 Base-Backbone interact. energy: 9.435 local terms energy: -389.347162 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -114.296 Dist. restrs. and SS energy: 52.754 (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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1185.281539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.281539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.532490 (E_RNA) where: Base-Base interactions energy: -868.996 where: short stacking energy: -367.583 Base-Backbone interact. energy: -0.651 local terms energy: -353.885710 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -81.092 flat angles C4'-P-C4' energy: -80.215 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -118.454 Dist. restrs. and SS energy: 38.251 (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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1082.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.544309 (E_RNA) where: Base-Base interactions energy: -756.159 where: short stacking energy: -335.985 Base-Backbone interact. energy: -0.031 local terms energy: -365.354256 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -116.642 Dist. restrs. and SS energy: 39.303 (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: 317 Temperature: 0.900000 Total energy: -1641.872108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.872108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.615035 (E_RNA) where: Base-Base interactions energy: -1170.966 where: short stacking energy: -480.272 Base-Backbone interact. energy: -0.113 local terms energy: -510.536546 where: bonds (distance) C4'-P energy: -84.867 bonds (distance) P-C4' energy: -89.328 flat angles C4'-P-C4' energy: -101.915 flat angles P-C4'-P energy: -69.512 tors. eta vs tors. theta energy: -164.914 Dist. restrs. and SS energy: 39.743 (S_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: -1616.852647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.852647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.075888 (E_RNA) where: Base-Base interactions energy: -1130.519 where: short stacking energy: -472.280 Base-Backbone interact. energy: -2.104 local terms energy: -516.452700 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -87.996 flat angles C4'-P-C4' energy: -101.955 flat angles P-C4'-P energy: -83.221 tors. eta vs tors. theta energy: -164.570 Dist. restrs. and SS energy: 32.223 (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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1558.074304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.074304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.960319 (E_RNA) where: Base-Base interactions energy: -1102.699 where: short stacking energy: -446.604 Base-Backbone interact. energy: 3.974 local terms energy: -490.234886 where: bonds (distance) C4'-P energy: -76.786 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -105.836 flat angles P-C4'-P energy: -72.770 tors. eta vs tors. theta energy: -151.873 Dist. restrs. and SS energy: 30.886 (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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1511.571142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.571142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.406914 (E_RNA) where: Base-Base interactions energy: -1076.365 where: short stacking energy: -431.321 Base-Backbone interact. energy: -0.612 local terms energy: -470.430698 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -95.148 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -70.299 tors. eta vs tors. theta energy: -144.018 Dist. restrs. and SS energy: 35.836 (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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1434.880473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.880473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.273191 (E_RNA) where: Base-Base interactions energy: -1013.362 where: short stacking energy: -430.353 Base-Backbone interact. energy: -3.033 local terms energy: -466.877964 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -87.266 flat angles C4'-P-C4' energy: -93.224 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -148.086 Dist. restrs. and SS energy: 48.393 (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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1345.058503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.058503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.290662 (E_RNA) where: Base-Base interactions energy: -939.632 where: short stacking energy: -399.877 Base-Backbone interact. energy: -1.543 local terms energy: -440.115425 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -82.094 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -133.929 Dist. restrs. and SS energy: 36.232 (S_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: 317 Temperature: 1.200000 Total energy: -1262.768957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.768957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.003068 (E_RNA) where: Base-Base interactions energy: -883.877 where: short stacking energy: -370.454 Base-Backbone interact. energy: -4.205 local terms energy: -412.921646 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -133.212 Dist. restrs. and SS energy: 38.234 (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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1192.604718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.604718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.033293 (E_RNA) where: Base-Base interactions energy: -847.031 where: short stacking energy: -352.110 Base-Backbone interact. energy: -2.307 local terms energy: -399.695188 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -78.787 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -116.440 Dist. restrs. and SS energy: 56.429 (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: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1136.741853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.741853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.151266 (E_RNA) where: Base-Base interactions energy: -820.065 where: short stacking energy: -335.917 Base-Backbone interact. energy: -1.594 local terms energy: -363.491959 where: bonds (distance) C4'-P energy: -70.737 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -94.152 Dist. restrs. and SS energy: 48.409 (S_DIST_RNA) chem. 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: -1078.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.281670 (E_RNA) where: Base-Base interactions energy: -765.255 where: short stacking energy: -323.283 Base-Backbone interact. energy: -0.640 local terms energy: -356.386296 where: bonds (distance) C4'-P energy: -65.137 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -110.408 Dist. restrs. and SS energy: 43.839 (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: 318 Temperature: 0.900000 Total energy: -1646.299410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.299410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.392941 (E_RNA) where: Base-Base interactions energy: -1160.012 where: short stacking energy: -482.471 Base-Backbone interact. energy: -0.472 local terms energy: -516.908948 where: bonds (distance) C4'-P energy: -91.306 bonds (distance) P-C4' energy: -86.671 flat angles C4'-P-C4' energy: -96.409 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -162.653 Dist. restrs. and SS energy: 31.094 (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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1630.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.177932 (E_RNA) where: Base-Base interactions energy: -1150.621 where: short stacking energy: -495.082 Base-Backbone interact. energy: -0.613 local terms energy: -517.943669 where: bonds (distance) C4'-P energy: -80.425 bonds (distance) P-C4' energy: -90.590 flat angles C4'-P-C4' energy: -114.448 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -166.210 Dist. restrs. and SS energy: 39.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1544.580595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.580595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.215729 (E_RNA) where: Base-Base interactions energy: -1097.703 where: short stacking energy: -445.408 Base-Backbone interact. energy: 0.170 local terms energy: -478.682217 where: bonds (distance) C4'-P energy: -83.726 bonds (distance) P-C4' energy: -86.176 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -62.410 tors. eta vs tors. theta energy: -147.608 Dist. restrs. and SS energy: 31.635 (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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1504.648687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.648687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.728201 (E_RNA) where: Base-Base interactions energy: -1083.153 where: short stacking energy: -432.145 Base-Backbone interact. energy: -1.383 local terms energy: -462.192364 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -89.261 flat angles P-C4'-P energy: -69.316 tors. eta vs tors. theta energy: -147.638 Dist. restrs. and SS energy: 42.080 (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: 318 Temperature: 1.100000 Total energy: -1422.906035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.906035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.154329 (E_RNA) where: Base-Base interactions energy: -1009.061 where: short stacking energy: -431.066 Base-Backbone interact. energy: 2.607 local terms energy: -460.700108 where: bonds (distance) C4'-P energy: -82.729 bonds (distance) P-C4' energy: -80.426 flat angles C4'-P-C4' energy: -91.864 flat angles P-C4'-P energy: -65.199 tors. eta vs tors. theta energy: -140.481 Dist. restrs. and SS energy: 44.248 (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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1330.586457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.586457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.202502 (E_RNA) where: Base-Base interactions energy: -931.416 where: short stacking energy: -393.819 Base-Backbone interact. energy: -0.962 local terms energy: -437.823946 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -92.397 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -126.403 Dist. restrs. and SS energy: 39.616 (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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1325.765582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.765582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.666035 (E_RNA) where: Base-Base interactions energy: -953.401 where: short stacking energy: -377.254 Base-Backbone interact. energy: 0.752 local terms energy: -411.017219 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -81.601 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -127.020 Dist. restrs. and SS energy: 37.900 (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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1220.622125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.622125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.922903 (E_RNA) where: Base-Base interactions energy: -870.417 where: short stacking energy: -344.509 Base-Backbone interact. energy: -1.532 local terms energy: -381.972975 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -83.645 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -111.346 Dist. restrs. and SS energy: 33.301 (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: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1152.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.966102 (E_RNA) where: Base-Base interactions energy: -802.024 where: short stacking energy: -330.949 Base-Backbone interact. energy: 5.719 local terms energy: -396.660256 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -91.506 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -117.522 Dist. restrs. and SS energy: 40.318 (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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1055.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.257776 (E_RNA) where: Base-Base interactions energy: -736.176 where: short stacking energy: -296.838 Base-Backbone interact. energy: -1.978 local terms energy: -360.103920 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -71.481 flat angles C4'-P-C4' energy: -85.679 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -98.044 Dist. restrs. and SS energy: 42.495 (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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1647.385464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.385464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.096394 (E_RNA) where: Base-Base interactions energy: -1154.223 where: short stacking energy: -480.560 Base-Backbone interact. energy: -0.598 local terms energy: -524.274855 where: bonds (distance) C4'-P energy: -87.258 bonds (distance) P-C4' energy: -90.461 flat angles C4'-P-C4' energy: -103.717 flat angles P-C4'-P energy: -79.451 tors. eta vs tors. theta energy: -163.388 Dist. restrs. and SS energy: 31.711 (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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1613.469285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.469285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.525689 (E_RNA) where: Base-Base interactions energy: -1131.378 where: short stacking energy: -483.424 Base-Backbone interact. energy: 0.189 local terms energy: -520.336807 where: bonds (distance) C4'-P energy: -86.380 bonds (distance) P-C4' energy: -90.326 flat angles C4'-P-C4' energy: -105.981 flat angles P-C4'-P energy: -71.386 tors. eta vs tors. theta energy: -166.264 Dist. restrs. and SS energy: 38.056 (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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1531.248096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.248096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.441512 (E_RNA) where: Base-Base interactions energy: -1095.037 where: short stacking energy: -452.245 Base-Backbone interact. energy: -2.698 local terms energy: -465.705620 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -98.540 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -150.539 Dist. restrs. and SS energy: 32.193 (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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1511.480330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.480330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.751452 (E_RNA) where: Base-Base interactions energy: -1065.815 where: short stacking energy: -432.114 Base-Backbone interact. energy: -1.727 local terms energy: -478.209572 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -81.494 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -141.648 Dist. restrs. and SS energy: 34.271 (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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1409.051363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.051363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.798563 (E_RNA) where: Base-Base interactions energy: -1010.079 where: short stacking energy: -413.492 Base-Backbone interact. energy: -2.569 local terms energy: -440.150975 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -83.968 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -141.805 Dist. restrs. and SS energy: 43.747 (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: 319 Temperature: 1.150000 Total energy: -1372.755831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.755831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.896494 (E_RNA) where: Base-Base interactions energy: -962.751 where: short stacking energy: -398.141 Base-Backbone interact. energy: -1.358 local terms energy: -450.787544 where: bonds (distance) C4'-P energy: -86.313 bonds (distance) P-C4' energy: -73.406 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -71.041 tors. eta vs tors. theta energy: -138.910 Dist. restrs. and SS energy: 42.141 (S_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: -1320.203453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.203453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.983333 (E_RNA) where: Base-Base interactions energy: -938.400 where: short stacking energy: -394.262 Base-Backbone interact. energy: -0.752 local terms energy: -421.831524 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -101.011 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -134.027 Dist. restrs. and SS energy: 40.780 (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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1226.255263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.255263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.120917 (E_RNA) where: Base-Base interactions energy: -892.504 where: short stacking energy: -340.534 Base-Backbone interact. energy: -1.414 local terms energy: -365.202471 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -50.203 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: 32.866 (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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1119.730685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.730685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.317462 (E_RNA) where: Base-Base interactions energy: -845.828 where: short stacking energy: -329.978 Base-Backbone interact. energy: -1.606 local terms energy: -318.883258 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -97.574 Dist. restrs. and SS energy: 46.587 (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: 319 Temperature: 1.350000 Total energy: -1070.314413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.314413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.398923 (E_RNA) where: Base-Base interactions energy: -784.050 where: short stacking energy: -322.039 Base-Backbone interact. energy: -1.557 local terms energy: -346.792078 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: 62.085 (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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1632.185286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.185286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.372927 (E_RNA) where: Base-Base interactions energy: -1140.907 where: short stacking energy: -485.105 Base-Backbone interact. energy: -0.536 local terms energy: -521.930492 where: bonds (distance) C4'-P energy: -84.747 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -107.238 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: -165.436 Dist. restrs. and SS energy: 31.188 (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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1627.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.137909 (E_RNA) where: Base-Base interactions energy: -1145.904 where: short stacking energy: -471.727 Base-Backbone interact. energy: -0.727 local terms energy: -521.507497 where: bonds (distance) C4'-P energy: -89.266 bonds (distance) P-C4' energy: -93.742 flat angles C4'-P-C4' energy: -99.602 flat angles P-C4'-P energy: -76.301 tors. eta vs tors. theta energy: -162.597 Dist. restrs. and SS energy: 40.676 (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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1543.022191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.022191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.616641 (E_RNA) where: Base-Base interactions energy: -1065.224 where: short stacking energy: -431.296 Base-Backbone interact. energy: -1.571 local terms energy: -509.820932 where: bonds (distance) C4'-P energy: -91.058 bonds (distance) P-C4' energy: -91.500 flat angles C4'-P-C4' energy: -103.413 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -153.484 Dist. restrs. and SS energy: 33.594 (S_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: 320 Temperature: 1.050000 Total energy: -1494.200499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.200499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.718419 (E_RNA) where: Base-Base interactions energy: -1059.809 where: short stacking energy: -424.332 Base-Backbone interact. energy: -0.513 local terms energy: -471.396031 where: bonds (distance) C4'-P energy: -87.085 bonds (distance) P-C4' energy: -80.068 flat angles C4'-P-C4' energy: -100.182 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -146.250 Dist. restrs. and SS energy: 37.518 (S_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: 320 Temperature: 1.100000 Total energy: -1402.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.724469 (E_RNA) where: Base-Base interactions energy: -1012.923 where: short stacking energy: -430.443 Base-Backbone interact. energy: -0.511 local terms energy: -434.289597 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -76.990 flat angles C4'-P-C4' energy: -93.473 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -147.233 Dist. restrs. and SS energy: 45.724 (S_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: 320 Temperature: 1.150000 Total energy: -1372.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.450020 (E_RNA) where: Base-Base interactions energy: -992.211 where: short stacking energy: -401.938 Base-Backbone interact. energy: -0.278 local terms energy: -422.961505 where: bonds (distance) C4'-P energy: -65.047 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -58.950 tors. eta vs tors. theta energy: -124.592 Dist. restrs. and SS energy: 43.240 (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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1309.656312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.656312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.240072 (E_RNA) where: Base-Base interactions energy: -919.081 where: short stacking energy: -400.764 Base-Backbone interact. energy: -0.659 local terms energy: -426.499721 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -69.778 flat angles C4'-P-C4' energy: -92.035 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 36.584 (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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1277.675286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.675286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.991185 (E_RNA) where: Base-Base interactions energy: -896.580 where: short stacking energy: -369.381 Base-Backbone interact. energy: -1.192 local terms energy: -412.219087 where: bonds (distance) C4'-P energy: -80.261 bonds (distance) P-C4' energy: -80.475 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -52.963 tors. eta vs tors. theta energy: -122.508 Dist. restrs. and SS energy: 32.316 (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: 320 Temperature: 1.300000 Total energy: -1146.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.915415 (E_RNA) where: Base-Base interactions energy: -807.888 where: short stacking energy: -331.782 Base-Backbone interact. energy: -2.804 local terms energy: -374.223523 where: bonds (distance) C4'-P energy: -88.654 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -81.549 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -104.157 Dist. restrs. and SS energy: 38.092 (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: 320 Temperature: 1.350000 Total energy: -1037.734535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.734535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.223965 (E_RNA) where: Base-Base interactions energy: -725.030 where: short stacking energy: -303.953 Base-Backbone interact. energy: -2.363 local terms energy: -355.831777 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -97.673 Dist. restrs. and SS energy: 45.489 (S_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: -1661.233174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.233174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.080374 (E_RNA) where: Base-Base interactions energy: -1164.502 where: short stacking energy: -485.660 Base-Backbone interact. energy: -0.484 local terms energy: -530.093639 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -94.677 flat angles C4'-P-C4' energy: -105.479 flat angles P-C4'-P energy: -74.918 tors. eta vs tors. theta energy: -170.661 Dist. restrs. and SS energy: 33.847 (S_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: 321 Temperature: 0.950000 Total energy: -1564.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.442448 (E_RNA) where: Base-Base interactions energy: -1109.402 where: short stacking energy: -470.388 Base-Backbone interact. energy: -0.064 local terms energy: -488.976646 where: bonds (distance) C4'-P energy: -83.260 bonds (distance) P-C4' energy: -92.629 flat angles C4'-P-C4' energy: -101.856 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -146.364 Dist. restrs. and SS energy: 33.882 (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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1574.734418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.734418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.428148 (E_RNA) where: Base-Base interactions energy: -1101.953 where: short stacking energy: -464.638 Base-Backbone interact. energy: 0.517 local terms energy: -515.992479 where: bonds (distance) C4'-P energy: -93.165 bonds (distance) P-C4' energy: -84.433 flat angles C4'-P-C4' energy: -105.477 flat angles P-C4'-P energy: -74.563 tors. eta vs tors. theta energy: -158.354 Dist. restrs. and SS energy: 42.694 (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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1489.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.278782 (E_RNA) where: Base-Base interactions energy: -1045.942 where: short stacking energy: -423.922 Base-Backbone interact. energy: -1.371 local terms energy: -477.966497 where: bonds (distance) C4'-P energy: -84.632 bonds (distance) P-C4' energy: -78.438 flat angles C4'-P-C4' energy: -94.109 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -146.045 Dist. restrs. and SS energy: 35.773 (S_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: 321 Temperature: 1.100000 Total energy: -1412.500939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.861494 (E_RNA) where: Base-Base interactions energy: -1012.133 where: short stacking energy: -416.341 Base-Backbone interact. energy: 1.192 local terms energy: -449.921100 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -89.627 flat angles C4'-P-C4' energy: -91.441 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -131.084 Dist. restrs. and SS energy: 48.361 (S_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: -1354.758917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.758917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.240193 (E_RNA) where: Base-Base interactions energy: -953.445 where: short stacking energy: -389.375 Base-Backbone interact. energy: 1.720 local terms energy: -433.515279 where: bonds (distance) C4'-P energy: -81.003 bonds (distance) P-C4' energy: -72.238 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -136.339 Dist. restrs. and SS energy: 30.481 (S_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: 321 Temperature: 1.200000 Total energy: -1274.286653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.286653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.461947 (E_RNA) where: Base-Base interactions energy: -899.288 where: short stacking energy: -383.463 Base-Backbone interact. energy: 1.706 local terms energy: -422.879925 where: bonds (distance) C4'-P energy: -83.816 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -129.109 Dist. restrs. and SS energy: 46.175 (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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1200.321212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.321212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.265548 (E_RNA) where: Base-Base interactions energy: -843.013 where: short stacking energy: -342.172 Base-Backbone interact. energy: 1.759 local terms energy: -401.011907 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -84.277 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -114.753 Dist. restrs. and SS energy: 41.944 (S_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: 321 Temperature: 1.300000 Total energy: -1231.233337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.233337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.515676 (E_RNA) where: Base-Base interactions energy: -874.637 where: short stacking energy: -362.717 Base-Backbone interact. energy: -1.433 local terms energy: -393.446076 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -129.617 Dist. restrs. and SS energy: 38.282 (S_DIST_RNA) chem. 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: -1106.656958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.656958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.251112 (E_RNA) where: Base-Base interactions energy: -761.907 where: short stacking energy: -324.790 Base-Backbone interact. energy: -0.294 local terms energy: -383.050381 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -82.641 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -106.688 Dist. restrs. and SS energy: 38.594 (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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1668.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.574107 (E_RNA) where: Base-Base interactions energy: -1178.327 where: short stacking energy: -509.575 Base-Backbone interact. energy: -0.497 local terms energy: -525.750732 where: bonds (distance) C4'-P energy: -84.020 bonds (distance) P-C4' energy: -92.163 flat angles C4'-P-C4' energy: -104.585 flat angles P-C4'-P energy: -76.095 tors. eta vs tors. theta energy: -168.888 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1580.257641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.257641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.821269 (E_RNA) where: Base-Base interactions energy: -1131.343 where: short stacking energy: -470.043 Base-Backbone interact. energy: 1.429 local terms energy: -482.906960 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -106.505 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -152.066 Dist. restrs. and SS energy: 32.564 (S_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: 322 Temperature: 1.000000 Total energy: -1573.314995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.314995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.362552 (E_RNA) where: Base-Base interactions energy: -1116.641 where: short stacking energy: -467.579 Base-Backbone interact. energy: -1.150 local terms energy: -494.571850 where: bonds (distance) C4'-P energy: -90.002 bonds (distance) P-C4' energy: -80.069 flat angles C4'-P-C4' energy: -107.838 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -156.822 Dist. restrs. and SS energy: 39.048 (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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1456.785391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.785391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.689453 (E_RNA) where: Base-Base interactions energy: -1032.428 where: short stacking energy: -435.540 Base-Backbone interact. energy: -0.787 local terms energy: -466.474559 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -143.504 Dist. restrs. and SS energy: 42.904 (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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1417.099973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.099973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.726370 (E_RNA) where: Base-Base interactions energy: -998.154 where: short stacking energy: -428.748 Base-Backbone interact. energy: 1.753 local terms energy: -456.325924 where: bonds (distance) C4'-P energy: -80.916 bonds (distance) P-C4' energy: -80.210 flat angles C4'-P-C4' energy: -96.336 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -135.677 Dist. restrs. and SS energy: 35.626 (S_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: 322 Temperature: 1.150000 Total energy: -1371.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.125527 (E_RNA) where: Base-Base interactions energy: -985.530 where: short stacking energy: -395.701 Base-Backbone interact. energy: 1.797 local terms energy: -428.393131 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -135.089 Dist. restrs. and SS energy: 40.550 (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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1290.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.652396 (E_RNA) where: Base-Base interactions energy: -890.468 where: short stacking energy: -365.288 Base-Backbone interact. energy: -2.323 local terms energy: -442.862228 where: bonds (distance) C4'-P energy: -75.485 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -101.226 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -122.404 Dist. restrs. and SS energy: 44.691 (S_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: 322 Temperature: 1.250000 Total energy: -1199.300776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.300776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.791951 (E_RNA) where: Base-Base interactions energy: -851.680 where: short stacking energy: -337.583 Base-Backbone interact. energy: 1.108 local terms energy: -387.219752 where: bonds (distance) C4'-P energy: -75.032 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -52.699 tors. eta vs tors. theta energy: -107.121 Dist. restrs. and SS energy: 38.491 (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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1203.877684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.877684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.047341 (E_RNA) where: Base-Base interactions energy: -861.115 where: short stacking energy: -358.386 Base-Backbone interact. energy: 1.072 local terms energy: -381.004123 where: bonds (distance) C4'-P energy: -79.562 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -124.261 Dist. restrs. and SS energy: 37.170 (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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1060.736625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.736625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.941552 (E_RNA) where: Base-Base interactions energy: -738.981 where: short stacking energy: -323.875 Base-Backbone interact. energy: -0.835 local terms energy: -364.126189 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -102.111 Dist. restrs. and SS energy: 43.205 (S_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: -1637.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.161423 (E_RNA) where: Base-Base interactions energy: -1130.706 where: short stacking energy: -471.780 Base-Backbone interact. energy: 3.748 local terms energy: -544.203415 where: bonds (distance) C4'-P energy: -103.809 bonds (distance) P-C4' energy: -94.334 flat angles C4'-P-C4' energy: -108.142 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -159.443 Dist. restrs. and SS energy: 33.217 (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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1592.757892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.134520 (E_RNA) where: Base-Base interactions energy: -1125.193 where: short stacking energy: -476.076 Base-Backbone interact. energy: -1.899 local terms energy: -505.042927 where: bonds (distance) C4'-P energy: -93.088 bonds (distance) P-C4' energy: -79.149 flat angles C4'-P-C4' energy: -101.890 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -163.565 Dist. restrs. and SS energy: 39.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1555.947677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.947677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.217579 (E_RNA) where: Base-Base interactions energy: -1082.562 where: short stacking energy: -444.585 Base-Backbone interact. energy: 0.027 local terms energy: -502.682349 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -90.168 flat angles C4'-P-C4' energy: -106.933 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -153.334 Dist. restrs. and SS energy: 29.270 (S_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: 323 Temperature: 1.050000 Total energy: -1463.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.294506 (E_RNA) where: Base-Base interactions energy: -1040.370 where: short stacking energy: -426.879 Base-Backbone interact. energy: 3.112 local terms energy: -462.036283 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -138.020 Dist. restrs. and SS energy: 35.785 (S_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: 323 Temperature: 1.100000 Total energy: -1419.473861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.473861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.903132 (E_RNA) where: Base-Base interactions energy: -1001.427 where: short stacking energy: -424.205 Base-Backbone interact. energy: 0.328 local terms energy: -455.804093 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -134.738 Dist. restrs. and SS energy: 37.429 (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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1346.883131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.883131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.414903 (E_RNA) where: Base-Base interactions energy: -962.286 where: short stacking energy: -404.074 Base-Backbone interact. energy: -0.468 local terms energy: -436.661027 where: bonds (distance) C4'-P energy: -85.627 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -94.872 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -130.594 Dist. restrs. and SS energy: 52.532 (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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1282.580080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.580080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.910899 (E_RNA) where: Base-Base interactions energy: -911.011 where: short stacking energy: -375.665 Base-Backbone interact. energy: -0.927 local terms energy: -406.972534 where: bonds (distance) C4'-P energy: -64.330 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -129.330 Dist. restrs. and SS energy: 36.331 (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: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1252.714902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.714902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.617263 (E_RNA) where: Base-Base interactions energy: -888.929 where: short stacking energy: -363.367 Base-Backbone interact. energy: 2.932 local terms energy: -411.619984 where: bonds (distance) C4'-P energy: -79.340 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -91.883 flat angles P-C4'-P energy: -48.225 tors. eta vs tors. theta energy: -120.972 Dist. restrs. and SS energy: 44.902 (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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1139.963710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.963710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.832139 (E_RNA) where: Base-Base interactions energy: -845.343 where: short stacking energy: -329.747 Base-Backbone interact. energy: 3.212 local terms energy: -344.701120 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -62.918 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -116.241 Dist. restrs. and SS energy: 46.868 (S_DIST_RNA) chem. 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: -1085.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.266445 (E_RNA) where: Base-Base interactions energy: -743.073 where: short stacking energy: -321.920 Base-Backbone interact. energy: 2.203 local terms energy: -386.396010 where: bonds (distance) C4'-P energy: -70.079 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -80.644 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -115.556 Dist. restrs. and SS energy: 41.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1628.997400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.997400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.889826 (E_RNA) where: Base-Base interactions energy: -1159.878 where: short stacking energy: -488.578 Base-Backbone interact. energy: -1.314 local terms energy: -507.697680 where: bonds (distance) C4'-P energy: -86.142 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -97.972 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -162.155 Dist. restrs. and SS energy: 39.892 (S_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: 324 Temperature: 0.950000 Total energy: -1602.170848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.170848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.259397 (E_RNA) where: Base-Base interactions energy: -1139.969 where: short stacking energy: -483.916 Base-Backbone interact. energy: -0.777 local terms energy: -491.513516 where: bonds (distance) C4'-P energy: -76.461 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -99.923 flat angles P-C4'-P energy: -68.918 tors. eta vs tors. theta energy: -160.944 Dist. restrs. and SS energy: 30.089 (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: 324 Temperature: 1.000000 Total energy: -1535.601753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.601753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.293837 (E_RNA) where: Base-Base interactions energy: -1102.450 where: short stacking energy: -465.037 Base-Backbone interact. energy: 1.837 local terms energy: -470.681105 where: bonds (distance) C4'-P energy: -75.683 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -101.454 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -154.149 Dist. restrs. and SS energy: 35.692 (S_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: 324 Temperature: 1.050000 Total energy: -1499.298330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.298330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.552875 (E_RNA) where: Base-Base interactions energy: -1056.352 where: short stacking energy: -448.128 Base-Backbone interact. energy: -1.674 local terms energy: -483.526756 where: bonds (distance) C4'-P energy: -96.998 bonds (distance) P-C4' energy: -83.081 flat angles C4'-P-C4' energy: -91.857 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -146.671 Dist. restrs. and SS energy: 42.255 (S_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: 324 Temperature: 1.100000 Total energy: -1434.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.785046 (E_RNA) where: Base-Base interactions energy: -1017.038 where: short stacking energy: -414.232 Base-Backbone interact. energy: -0.730 local terms energy: -446.017942 where: bonds (distance) C4'-P energy: -82.282 bonds (distance) P-C4' energy: -79.298 flat angles C4'-P-C4' energy: -89.630 flat angles P-C4'-P energy: -60.518 tors. eta vs tors. theta energy: -134.290 Dist. restrs. and SS energy: 29.709 (S_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: -1388.851594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.851594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.479083 (E_RNA) where: Base-Base interactions energy: -986.971 where: short stacking energy: -410.958 Base-Backbone interact. energy: -2.169 local terms energy: -448.339235 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -85.927 flat angles C4'-P-C4' energy: -89.325 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -140.472 Dist. restrs. and SS energy: 48.627 (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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1316.478694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.478694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.623254 (E_RNA) where: Base-Base interactions energy: -915.163 where: short stacking energy: -380.720 Base-Backbone interact. energy: -0.127 local terms energy: -437.333563 where: bonds (distance) C4'-P energy: -81.591 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -86.693 flat angles P-C4'-P energy: -60.386 tors. eta vs tors. theta energy: -129.229 Dist. restrs. and SS energy: 36.145 (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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1256.191254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.191254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.966750 (E_RNA) where: Base-Base interactions energy: -884.442 where: short stacking energy: -361.810 Base-Backbone interact. energy: -1.390 local terms energy: -415.134857 where: bonds (distance) C4'-P energy: -76.541 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -97.892 flat angles P-C4'-P energy: -58.270 tors. eta vs tors. theta energy: -113.657 Dist. restrs. and SS energy: 44.775 (S_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: 324 Temperature: 1.300000 Total energy: -1119.625083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.625083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.267581 (E_RNA) where: Base-Base interactions energy: -792.916 where: short stacking energy: -313.982 Base-Backbone interact. energy: 0.318 local terms energy: -374.669982 where: bonds (distance) C4'-P energy: -69.760 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -106.632 Dist. restrs. and SS energy: 47.642 (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: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1054.489834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.613491 (E_RNA) where: Base-Base interactions energy: -732.278 where: short stacking energy: -297.080 Base-Backbone interact. energy: -2.306 local terms energy: -364.029370 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -87.587 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -109.061 Dist. restrs. and SS energy: 44.124 (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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1626.660759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.660759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.930702 (E_RNA) where: Base-Base interactions energy: -1146.627 where: short stacking energy: -494.743 Base-Backbone interact. energy: -0.707 local terms energy: -517.596847 where: bonds (distance) C4'-P energy: -84.200 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -110.708 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -164.626 Dist. restrs. and SS energy: 38.270 (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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1607.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.595724 (E_RNA) where: Base-Base interactions energy: -1121.360 where: short stacking energy: -472.963 Base-Backbone interact. energy: -1.125 local terms energy: -517.110432 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -100.279 flat angles C4'-P-C4' energy: -98.570 flat angles P-C4'-P energy: -74.315 tors. eta vs tors. theta energy: -162.761 Dist. restrs. and SS energy: 32.132 (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: 325 Temperature: 1.000000 Total energy: -1518.210430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.210430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.444963 (E_RNA) where: Base-Base interactions energy: -1054.961 where: short stacking energy: -446.617 Base-Backbone interact. energy: -1.790 local terms energy: -494.694528 where: bonds (distance) C4'-P energy: -92.187 bonds (distance) P-C4' energy: -78.451 flat angles C4'-P-C4' energy: -97.646 flat angles P-C4'-P energy: -74.454 tors. eta vs tors. theta energy: -151.958 Dist. restrs. and SS energy: 33.235 (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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1495.427591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.427591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.518039 (E_RNA) where: Base-Base interactions energy: -1077.779 where: short stacking energy: -439.118 Base-Backbone interact. energy: -3.310 local terms energy: -455.429304 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -95.242 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -147.224 Dist. restrs. and SS energy: 41.090 (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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1423.613617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.613617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.310553 (E_RNA) where: Base-Base interactions energy: -1019.550 where: short stacking energy: -421.614 Base-Backbone interact. energy: -0.839 local terms energy: -442.921353 where: bonds (distance) C4'-P energy: -90.606 bonds (distance) P-C4' energy: -64.395 flat angles C4'-P-C4' energy: -99.925 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -139.370 Dist. restrs. and SS energy: 39.697 (S_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: 325 Temperature: 1.150000 Total energy: -1393.829124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.829124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.534912 (E_RNA) where: Base-Base interactions energy: -996.021 where: short stacking energy: -422.870 Base-Backbone interact. energy: -0.936 local terms energy: -440.577481 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -54.903 tors. eta vs tors. theta energy: -142.733 Dist. restrs. and SS energy: 43.706 (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: 325 Temperature: 1.200000 Total energy: -1305.605882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.605882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.520058 (E_RNA) where: Base-Base interactions energy: -915.822 where: short stacking energy: -372.698 Base-Backbone interact. energy: -1.350 local terms energy: -428.347854 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -87.862 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -123.314 Dist. restrs. and SS energy: 39.914 (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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1224.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.800985 (E_RNA) where: Base-Base interactions energy: -848.868 where: short stacking energy: -347.489 Base-Backbone interact. energy: -0.333 local terms energy: -408.600233 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -78.458 flat angles C4'-P-C4' energy: -84.604 flat angles P-C4'-P energy: -62.679 tors. eta vs tors. theta energy: -116.032 Dist. restrs. and SS energy: 33.456 (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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1101.087229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.087229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.160282 (E_RNA) where: Base-Base interactions energy: -792.970 where: short stacking energy: -344.936 Base-Backbone interact. energy: -1.839 local terms energy: -371.351301 where: bonds (distance) C4'-P energy: -67.756 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -84.648 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 65.073 (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: 325 Temperature: 1.350000 Total energy: -989.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.148098 (E_RNA) where: Base-Base interactions energy: -704.776 where: short stacking energy: -308.501 Base-Backbone interact. energy: 7.198 local terms energy: -333.570115 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -90.366 Dist. restrs. and SS energy: 41.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1639.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.449848 (E_RNA) where: Base-Base interactions energy: -1162.785 where: short stacking energy: -495.327 Base-Backbone interact. energy: 0.607 local terms energy: -516.271577 where: bonds (distance) C4'-P energy: -93.253 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -106.406 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -167.142 Dist. restrs. and SS energy: 39.091 (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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1608.355157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.355157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.211261 (E_RNA) where: Base-Base interactions energy: -1130.371 where: short stacking energy: -477.752 Base-Backbone interact. energy: -0.805 local terms energy: -510.034349 where: bonds (distance) C4'-P energy: -94.270 bonds (distance) P-C4' energy: -92.022 flat angles C4'-P-C4' energy: -94.782 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -164.506 Dist. restrs. and SS energy: 32.856 (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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1525.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.848400 (E_RNA) where: Base-Base interactions energy: -1108.251 where: short stacking energy: -458.973 Base-Backbone interact. energy: -1.848 local terms energy: -454.749107 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -81.374 flat angles C4'-P-C4' energy: -94.513 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -141.386 Dist. restrs. and SS energy: 39.644 (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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1514.581727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.581727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.443181 (E_RNA) where: Base-Base interactions energy: -1073.050 where: short stacking energy: -413.214 Base-Backbone interact. energy: -2.618 local terms energy: -469.775886 where: bonds (distance) C4'-P energy: -81.375 bonds (distance) P-C4' energy: -82.088 flat angles C4'-P-C4' energy: -91.337 flat angles P-C4'-P energy: -68.052 tors. eta vs tors. theta energy: -146.924 Dist. restrs. and SS energy: 30.861 (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: 326 Temperature: 1.100000 Total energy: -1400.742926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.742926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.700610 (E_RNA) where: Base-Base interactions energy: -991.971 where: short stacking energy: -415.682 Base-Backbone interact. energy: -1.282 local terms energy: -442.447816 where: bonds (distance) C4'-P energy: -75.215 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -55.803 tors. eta vs tors. theta energy: -136.749 Dist. restrs. and SS energy: 34.958 (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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1319.510066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.510066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.759002 (E_RNA) where: Base-Base interactions energy: -918.112 where: short stacking energy: -381.444 Base-Backbone interact. energy: -0.207 local terms energy: -448.439183 where: bonds (distance) C4'-P energy: -85.959 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -95.762 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -136.395 Dist. restrs. and SS energy: 47.249 (S_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: 326 Temperature: 1.200000 Total energy: -1303.580075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.580075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.120667 (E_RNA) where: Base-Base interactions energy: -927.258 where: short stacking energy: -378.732 Base-Backbone interact. energy: 2.279 local terms energy: -412.140847 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -75.240 flat angles C4'-P-C4' energy: -91.783 flat angles P-C4'-P energy: -49.276 tors. eta vs tors. theta energy: -125.144 Dist. restrs. and SS energy: 33.541 (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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1214.744399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.744399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.174446 (E_RNA) where: Base-Base interactions energy: -846.972 where: short stacking energy: -362.702 Base-Backbone interact. energy: 2.637 local terms energy: -415.839826 where: bonds (distance) C4'-P energy: -78.768 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -128.424 Dist. restrs. and SS energy: 45.430 (S_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: 326 Temperature: 1.300000 Total energy: -1109.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.326251 (E_RNA) where: Base-Base interactions energy: -810.210 where: short stacking energy: -324.919 Base-Backbone interact. energy: -0.529 local terms energy: -355.586954 where: bonds (distance) C4'-P energy: -62.662 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -102.900 Dist. restrs. and SS energy: 57.101 (S_DIST_RNA) chem. 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: -1030.446478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.446478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.204379 (E_RNA) where: Base-Base interactions energy: -705.367 where: short stacking energy: -295.889 Base-Backbone interact. energy: -4.039 local terms energy: -363.798284 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -73.057 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -97.228 Dist. restrs. and SS energy: 42.758 (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: 327 Temperature: 0.900000 Total energy: -1649.715953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.715953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.332466 (E_RNA) where: Base-Base interactions energy: -1164.376 where: short stacking energy: -500.434 Base-Backbone interact. energy: -1.139 local terms energy: -524.817642 where: bonds (distance) C4'-P energy: -87.676 bonds (distance) P-C4' energy: -90.572 flat angles C4'-P-C4' energy: -106.985 flat angles P-C4'-P energy: -76.176 tors. eta vs tors. theta energy: -163.409 Dist. restrs. and SS energy: 40.617 (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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1598.432538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.432538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.777021 (E_RNA) where: Base-Base interactions energy: -1117.641 where: short stacking energy: -460.173 Base-Backbone interact. energy: -1.034 local terms energy: -514.102664 where: bonds (distance) C4'-P energy: -89.789 bonds (distance) P-C4' energy: -92.918 flat angles C4'-P-C4' energy: -106.562 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -158.041 Dist. restrs. and SS energy: 34.344 (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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1530.895097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.446882 (E_RNA) where: Base-Base interactions energy: -1078.008 where: short stacking energy: -443.710 Base-Backbone interact. energy: -2.906 local terms energy: -490.533376 where: bonds (distance) C4'-P energy: -88.909 bonds (distance) P-C4' energy: -86.417 flat angles C4'-P-C4' energy: -94.964 flat angles P-C4'-P energy: -74.742 tors. eta vs tors. theta energy: -145.501 Dist. restrs. and SS energy: 40.552 (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: 327 Temperature: 1.050000 Total energy: -1455.893844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.893844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.290047 (E_RNA) where: Base-Base interactions energy: -1035.619 where: short stacking energy: -430.308 Base-Backbone interact. energy: 0.747 local terms energy: -455.418057 where: bonds (distance) C4'-P energy: -84.740 bonds (distance) P-C4' energy: -83.525 flat angles C4'-P-C4' energy: -92.832 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -131.956 Dist. restrs. and SS energy: 34.396 (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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1476.797238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.797238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.877139 (E_RNA) where: Base-Base interactions energy: -1034.461 where: short stacking energy: -425.669 Base-Backbone interact. energy: -0.919 local terms energy: -478.497353 where: bonds (distance) C4'-P energy: -89.272 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -148.704 Dist. restrs. and SS energy: 37.080 (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: 327 Temperature: 1.150000 Total energy: -1362.333550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.333550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.137849 (E_RNA) where: Base-Base interactions energy: -962.262 where: short stacking energy: -420.517 Base-Backbone interact. energy: 1.097 local terms energy: -450.973021 where: bonds (distance) C4'-P energy: -76.756 bonds (distance) P-C4' energy: -87.491 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -137.857 Dist. restrs. and SS energy: 49.804 (S_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: -1282.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.403536 (E_RNA) where: Base-Base interactions energy: -904.864 where: short stacking energy: -383.684 Base-Backbone interact. energy: -0.648 local terms energy: -415.891423 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -80.555 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -129.402 Dist. restrs. and SS energy: 38.615 (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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1227.334103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.334103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.525797 (E_RNA) where: Base-Base interactions energy: -864.974 where: short stacking energy: -358.109 Base-Backbone interact. energy: 0.982 local terms energy: -402.533285 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -126.353 Dist. restrs. and SS energy: 39.192 (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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1136.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.104174 (E_RNA) where: Base-Base interactions energy: -787.954 where: short stacking energy: -312.979 Base-Backbone interact. energy: -0.884 local terms energy: -394.265832 where: bonds (distance) C4'-P energy: -77.973 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -71.848 tors. eta vs tors. theta energy: -99.875 Dist. restrs. and SS energy: 46.326 (S_DIST_RNA) chem. 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: -1035.996190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.996190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.686626 (E_RNA) where: Base-Base interactions energy: -754.448 where: short stacking energy: -304.558 Base-Backbone interact. energy: -1.684 local terms energy: -321.555079 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -68.716 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -99.460 Dist. restrs. and SS energy: 41.690 (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: 328 Temperature: 0.900000 Total energy: -1630.562051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.562051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.686429 (E_RNA) where: Base-Base interactions energy: -1137.546 where: short stacking energy: -485.196 Base-Backbone interact. energy: 1.501 local terms energy: -532.641732 where: bonds (distance) C4'-P energy: -79.785 bonds (distance) P-C4' energy: -101.069 flat angles C4'-P-C4' energy: -106.767 flat angles P-C4'-P energy: -77.720 tors. eta vs tors. theta energy: -167.301 Dist. restrs. and SS energy: 38.124 (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: 328 Temperature: 0.950000 Total energy: -1591.780292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.780292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.296067 (E_RNA) where: Base-Base interactions energy: -1108.817 where: short stacking energy: -468.987 Base-Backbone interact. energy: -0.805 local terms energy: -515.674528 where: bonds (distance) C4'-P energy: -89.890 bonds (distance) P-C4' energy: -92.283 flat angles C4'-P-C4' energy: -100.805 flat angles P-C4'-P energy: -70.360 tors. eta vs tors. theta energy: -162.336 Dist. restrs. and SS energy: 33.516 (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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1528.098637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.098637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.445572 (E_RNA) where: Base-Base interactions energy: -1088.538 where: short stacking energy: -445.280 Base-Backbone interact. energy: -2.352 local terms energy: -474.555194 where: bonds (distance) C4'-P energy: -83.286 bonds (distance) P-C4' energy: -88.164 flat angles C4'-P-C4' energy: -103.078 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -144.464 Dist. restrs. and SS energy: 37.347 (S_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: 328 Temperature: 1.050000 Total energy: -1469.344041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.344041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.893617 (E_RNA) where: Base-Base interactions energy: -1025.668 where: short stacking energy: -421.659 Base-Backbone interact. energy: -3.391 local terms energy: -478.835127 where: bonds (distance) C4'-P energy: -91.872 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -95.544 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -145.845 Dist. restrs. and SS energy: 38.550 (S_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: 328 Temperature: 1.100000 Total energy: -1469.059534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.059534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.886885 (E_RNA) where: Base-Base interactions energy: -1037.461 where: short stacking energy: -427.447 Base-Backbone interact. energy: -0.373 local terms energy: -461.052757 where: bonds (distance) C4'-P energy: -88.977 bonds (distance) P-C4' energy: -84.061 flat angles C4'-P-C4' energy: -96.685 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -144.304 Dist. restrs. and SS energy: 29.827 (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: 328 Temperature: 1.150000 Total energy: -1344.765070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.765070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.976888 (E_RNA) where: Base-Base interactions energy: -957.832 where: short stacking energy: -402.375 Base-Backbone interact. energy: -1.035 local terms energy: -437.110644 where: bonds (distance) C4'-P energy: -81.187 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -94.711 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -129.108 Dist. restrs. and SS energy: 51.212 (S_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: -1313.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.135291 (E_RNA) where: Base-Base interactions energy: -942.141 where: short stacking energy: -400.325 Base-Backbone interact. energy: 1.093 local terms energy: -412.087517 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -73.017 flat angles C4'-P-C4' energy: -95.126 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -130.816 Dist. restrs. and SS energy: 39.548 (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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1231.075793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.220288 (E_RNA) where: Base-Base interactions energy: -864.393 where: short stacking energy: -348.379 Base-Backbone interact. energy: -1.357 local terms energy: -402.471039 where: bonds (distance) C4'-P energy: -69.069 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -89.119 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -128.667 Dist. restrs. and SS energy: 37.144 (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: 328 Temperature: 1.300000 Total energy: -1103.510436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.510436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.873577 (E_RNA) where: Base-Base interactions energy: -739.929 where: short stacking energy: -307.861 Base-Backbone interact. energy: -1.210 local terms energy: -399.734467 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -89.439 flat angles C4'-P-C4' energy: -81.041 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -102.783 Dist. restrs. and SS energy: 37.363 (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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1033.617858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.617858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.381457 (E_RNA) where: Base-Base interactions energy: -744.077 where: short stacking energy: -304.438 Base-Backbone interact. energy: -1.618 local terms energy: -332.686436 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 44.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1635.339507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.339507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.552376 (E_RNA) where: Base-Base interactions energy: -1152.508 where: short stacking energy: -479.660 Base-Backbone interact. energy: -1.794 local terms energy: -521.249621 where: bonds (distance) C4'-P energy: -92.014 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -104.988 flat angles P-C4'-P energy: -77.915 tors. eta vs tors. theta energy: -158.245 Dist. restrs. and SS energy: 40.213 (S_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: 329 Temperature: 0.950000 Total energy: -1594.716601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.716601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.376713 (E_RNA) where: Base-Base interactions energy: -1113.125 where: short stacking energy: -479.606 Base-Backbone interact. energy: -1.252 local terms energy: -512.999902 where: bonds (distance) C4'-P energy: -82.090 bonds (distance) P-C4' energy: -91.244 flat angles C4'-P-C4' energy: -101.651 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -163.594 Dist. restrs. and SS energy: 32.660 (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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1532.987429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.987429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.587233 (E_RNA) where: Base-Base interactions energy: -1065.045 where: short stacking energy: -446.813 Base-Backbone interact. energy: -1.325 local terms energy: -506.217348 where: bonds (distance) C4'-P energy: -97.980 bonds (distance) P-C4' energy: -83.693 flat angles C4'-P-C4' energy: -105.691 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -145.852 Dist. restrs. and SS energy: 39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1512.896607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.896607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.700586 (E_RNA) where: Base-Base interactions energy: -1056.140 where: short stacking energy: -450.635 Base-Backbone interact. energy: -2.020 local terms energy: -488.540595 where: bonds (distance) C4'-P energy: -76.062 bonds (distance) P-C4' energy: -93.704 flat angles C4'-P-C4' energy: -104.240 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -151.243 Dist. restrs. and SS energy: 33.804 (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: 329 Temperature: 1.100000 Total energy: -1423.947414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.947414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.551757 (E_RNA) where: Base-Base interactions energy: -1003.297 where: short stacking energy: -398.931 Base-Backbone interact. energy: -0.331 local terms energy: -451.924284 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -80.880 flat angles C4'-P-C4' energy: -89.318 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -138.674 Dist. restrs. and SS energy: 31.604 (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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1385.450432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.450432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.504244 (E_RNA) where: Base-Base interactions energy: -996.130 where: short stacking energy: -401.621 Base-Backbone interact. energy: -1.430 local terms energy: -428.944251 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -67.945 flat angles C4'-P-C4' energy: -92.163 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -127.790 Dist. restrs. and SS energy: 41.054 (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: 329 Temperature: 1.200000 Total energy: -1291.209260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.209260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.226678 (E_RNA) where: Base-Base interactions energy: -921.771 where: short stacking energy: -355.088 Base-Backbone interact. energy: -0.595 local terms energy: -415.860704 where: bonds (distance) C4'-P energy: -69.275 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -86.013 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -131.565 Dist. restrs. and SS energy: 47.017 (S_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: 329 Temperature: 1.250000 Total energy: -1268.544405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.544405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.848539 (E_RNA) where: Base-Base interactions energy: -910.323 where: short stacking energy: -380.972 Base-Backbone interact. energy: -1.561 local terms energy: -393.964333 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -124.480 Dist. restrs. and SS energy: 37.304 (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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1137.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.767317 (E_RNA) where: Base-Base interactions energy: -810.729 where: short stacking energy: -325.487 Base-Backbone interact. energy: -1.395 local terms energy: -371.644217 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -69.304 flat angles C4'-P-C4' energy: -72.028 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -113.496 Dist. restrs. and SS energy: 45.982 (S_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: 329 Temperature: 1.350000 Total energy: -1021.236306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.236306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.543224 (E_RNA) where: Base-Base interactions energy: -695.894 where: short stacking energy: -273.348 Base-Backbone interact. energy: 0.463 local terms energy: -367.112196 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -97.903 Dist. restrs. and SS energy: 41.307 (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: 330 Temperature: 0.900000 Total energy: -1627.848404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.848404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.735624 (E_RNA) where: Base-Base interactions energy: -1155.724 where: short stacking energy: -501.230 Base-Backbone interact. energy: -0.393 local terms energy: -513.618639 where: bonds (distance) C4'-P energy: -83.616 bonds (distance) P-C4' energy: -96.716 flat angles C4'-P-C4' energy: -102.531 flat angles P-C4'-P energy: -66.574 tors. eta vs tors. theta energy: -164.182 Dist. restrs. and SS energy: 41.887 (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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1588.559264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.559264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.206480 (E_RNA) where: Base-Base interactions energy: -1109.351 where: short stacking energy: -470.685 Base-Backbone interact. energy: -1.409 local terms energy: -511.446136 where: bonds (distance) C4'-P energy: -102.159 bonds (distance) P-C4' energy: -87.291 flat angles C4'-P-C4' energy: -95.416 flat angles P-C4'-P energy: -68.100 tors. eta vs tors. theta energy: -158.479 Dist. restrs. and SS energy: 33.647 (S_DIST_RNA) chem. 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: -1542.216842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.216842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.933626 (E_RNA) where: Base-Base interactions energy: -1089.873 where: short stacking energy: -452.175 Base-Backbone interact. energy: -2.226 local terms energy: -485.834757 where: bonds (distance) C4'-P energy: -88.463 bonds (distance) P-C4' energy: -85.503 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -64.961 tors. eta vs tors. theta energy: -149.912 Dist. restrs. and SS energy: 35.717 (S_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: 330 Temperature: 1.050000 Total energy: -1478.309320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.309320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.776744 (E_RNA) where: Base-Base interactions energy: -1039.825 where: short stacking energy: -416.151 Base-Backbone interact. energy: -3.428 local terms energy: -475.524169 where: bonds (distance) C4'-P energy: -92.533 bonds (distance) P-C4' energy: -84.521 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -73.369 tors. eta vs tors. theta energy: -140.446 Dist. restrs. and SS energy: 40.467 (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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1420.658550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.658550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.179341 (E_RNA) where: Base-Base interactions energy: -995.052 where: short stacking energy: -428.019 Base-Backbone interact. energy: 0.587 local terms energy: -457.713980 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -102.619 flat angles P-C4'-P energy: -69.006 tors. eta vs tors. theta energy: -133.825 Dist. restrs. and SS energy: 31.521 (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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1412.716447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.716447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.415779 (E_RNA) where: Base-Base interactions energy: -1023.137 where: short stacking energy: -401.391 Base-Backbone interact. energy: -0.827 local terms energy: -420.451613 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -68.879 flat angles C4'-P-C4' energy: -93.960 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -132.568 Dist. restrs. and SS energy: 31.699 (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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1314.697033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.897197 (E_RNA) where: Base-Base interactions energy: -941.680 where: short stacking energy: -397.672 Base-Backbone interact. energy: 2.011 local terms energy: -427.228403 where: bonds (distance) C4'-P energy: -68.176 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -91.588 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -127.241 Dist. restrs. and SS energy: 52.200 (S_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: 330 Temperature: 1.250000 Total energy: -1251.366037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.366037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.577125 (E_RNA) where: Base-Base interactions energy: -888.959 where: short stacking energy: -360.909 Base-Backbone interact. energy: -2.037 local terms energy: -404.581087 where: bonds (distance) C4'-P energy: -75.782 bonds (distance) P-C4' energy: -75.008 flat angles C4'-P-C4' energy: -78.973 flat angles P-C4'-P energy: -50.763 tors. eta vs tors. theta energy: -124.055 Dist. restrs. and SS energy: 44.211 (S_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: 330 Temperature: 1.300000 Total energy: -1174.037214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.037214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.270613 (E_RNA) where: Base-Base interactions energy: -818.758 where: short stacking energy: -327.148 Base-Backbone interact. energy: -1.327 local terms energy: -397.185545 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -85.983 flat angles C4'-P-C4' energy: -94.168 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -103.736 Dist. restrs. and SS energy: 43.233 (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: 330 Temperature: 1.350000 Total energy: -1081.193428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.193428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.987590 (E_RNA) where: Base-Base interactions energy: -770.942 where: short stacking energy: -316.305 Base-Backbone interact. energy: 1.536 local terms energy: -365.581509 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -80.521 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -98.105 Dist. restrs. and SS energy: 53.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1636.909150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.909150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.212894 (E_RNA) where: Base-Base interactions energy: -1165.260 where: short stacking energy: -497.930 Base-Backbone interact. energy: 0.100 local terms energy: -515.053109 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -100.020 flat angles C4'-P-C4' energy: -103.040 flat angles P-C4'-P energy: -71.871 tors. eta vs tors. theta energy: -157.567 Dist. restrs. and SS energy: 43.304 (S_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: 331 Temperature: 0.950000 Total energy: -1606.732288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.732288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.873151 (E_RNA) where: Base-Base interactions energy: -1116.165 where: short stacking energy: -478.097 Base-Backbone interact. energy: -2.106 local terms energy: -519.601652 where: bonds (distance) C4'-P energy: -99.740 bonds (distance) P-C4' energy: -81.559 flat angles C4'-P-C4' energy: -105.830 flat angles P-C4'-P energy: -69.545 tors. eta vs tors. theta energy: -162.927 Dist. restrs. and SS energy: 31.141 (S_DIST_RNA) chem. 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: -1578.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.552325 (E_RNA) where: Base-Base interactions energy: -1125.108 where: short stacking energy: -464.971 Base-Backbone interact. energy: -0.270 local terms energy: -487.173974 where: bonds (distance) C4'-P energy: -85.872 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -103.989 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -155.079 Dist. restrs. and SS energy: 34.354 (S_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: 331 Temperature: 1.050000 Total energy: -1478.375258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.375258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.302163 (E_RNA) where: Base-Base interactions energy: -1033.138 where: short stacking energy: -434.918 Base-Backbone interact. energy: -1.756 local terms energy: -482.407969 where: bonds (distance) C4'-P energy: -86.342 bonds (distance) P-C4' energy: -88.329 flat angles C4'-P-C4' energy: -105.343 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -140.090 Dist. restrs. and SS energy: 38.927 (S_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: 331 Temperature: 1.100000 Total energy: -1412.981549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.981549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.953489 (E_RNA) where: Base-Base interactions energy: -989.973 where: short stacking energy: -409.217 Base-Backbone interact. energy: -1.682 local terms energy: -451.298095 where: bonds (distance) C4'-P energy: -72.580 bonds (distance) P-C4' energy: -90.079 flat angles C4'-P-C4' energy: -87.057 flat angles P-C4'-P energy: -67.653 tors. eta vs tors. theta energy: -133.930 Dist. restrs. and SS energy: 29.972 (S_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: 331 Temperature: 1.150000 Total energy: -1378.071126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.071126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.790922 (E_RNA) where: Base-Base interactions energy: -963.727 where: short stacking energy: -408.958 Base-Backbone interact. energy: 0.292 local terms energy: -454.355950 where: bonds (distance) C4'-P energy: -89.793 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -87.137 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -131.432 Dist. restrs. and SS energy: 39.720 (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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1322.442674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.442674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.938820 (E_RNA) where: Base-Base interactions energy: -966.316 where: short stacking energy: -402.289 Base-Backbone interact. energy: 3.756 local terms energy: -404.378783 where: bonds (distance) C4'-P energy: -66.172 bonds (distance) P-C4' energy: -77.168 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -123.635 Dist. restrs. and SS energy: 44.496 (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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1249.134697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.782112 (E_RNA) where: Base-Base interactions energy: -895.991 where: short stacking energy: -370.393 Base-Backbone interact. energy: 0.194 local terms energy: -397.985698 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -66.698 flat angles C4'-P-C4' energy: -85.384 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -129.297 Dist. restrs. and SS energy: 44.647 (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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1147.566835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.566835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.746437 (E_RNA) where: Base-Base interactions energy: -792.488 where: short stacking energy: -314.083 Base-Backbone interact. energy: -0.943 local terms energy: -387.315845 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -80.051 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -110.896 Dist. restrs. and SS energy: 33.180 (S_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: 331 Temperature: 1.350000 Total energy: -1095.095096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.095096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.587117 (E_RNA) where: Base-Base interactions energy: -805.948 where: short stacking energy: -315.456 Base-Backbone interact. energy: 0.053 local terms energy: -337.691350 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -99.285 Dist. restrs. and SS energy: 48.492 (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: 332 Temperature: 0.900000 Total energy: -1643.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.985492 (E_RNA) where: Base-Base interactions energy: -1155.162 where: short stacking energy: -488.853 Base-Backbone interact. energy: 0.706 local terms energy: -528.529386 where: bonds (distance) C4'-P energy: -84.969 bonds (distance) P-C4' energy: -100.545 flat angles C4'-P-C4' energy: -99.492 flat angles P-C4'-P energy: -75.167 tors. eta vs tors. theta energy: -168.356 Dist. restrs. and SS energy: 39.867 (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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1607.880973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.880973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.592296 (E_RNA) where: Base-Base interactions energy: -1128.697 where: short stacking energy: -472.565 Base-Backbone interact. energy: -0.313 local terms energy: -513.582845 where: bonds (distance) C4'-P energy: -89.879 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -73.720 tors. eta vs tors. theta energy: -165.967 Dist. restrs. and SS energy: 34.711 (S_DIST_RNA) chem. 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: -1544.365088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.365088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.712446 (E_RNA) where: Base-Base interactions energy: -1096.073 where: short stacking energy: -443.114 Base-Backbone interact. energy: -0.359 local terms energy: -476.280856 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -92.439 flat angles C4'-P-C4' energy: -94.763 flat angles P-C4'-P energy: -64.273 tors. eta vs tors. theta energy: -150.726 Dist. restrs. and SS energy: 28.347 (S_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: 332 Temperature: 1.050000 Total energy: -1464.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.740077 (E_RNA) where: Base-Base interactions energy: -1039.283 where: short stacking energy: -418.051 Base-Backbone interact. energy: -1.089 local terms energy: -459.368501 where: bonds (distance) C4'-P energy: -80.463 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -97.343 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -141.776 Dist. restrs. and SS energy: 35.227 (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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1430.642977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.642977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.751350 (E_RNA) where: Base-Base interactions energy: -1002.678 where: short stacking energy: -445.848 Base-Backbone interact. energy: -2.609 local terms energy: -460.464025 where: bonds (distance) C4'-P energy: -80.040 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -95.396 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -141.378 Dist. restrs. and SS energy: 35.108 (S_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: 332 Temperature: 1.150000 Total energy: -1357.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.118876 (E_RNA) where: Base-Base interactions energy: -956.322 where: short stacking energy: -406.388 Base-Backbone interact. energy: -0.197 local terms energy: -438.600587 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -67.964 tors. eta vs tors. theta energy: -136.852 Dist. restrs. and SS energy: 37.664 (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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1331.572135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.572135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.314316 (E_RNA) where: Base-Base interactions energy: -977.683 where: short stacking energy: -405.283 Base-Backbone interact. energy: -0.085 local terms energy: -401.546826 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -80.259 flat angles P-C4'-P energy: -56.869 tors. eta vs tors. theta energy: -130.612 Dist. restrs. and SS energy: 47.742 (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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1198.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.560659 (E_RNA) where: Base-Base interactions energy: -855.763 where: short stacking energy: -339.464 Base-Backbone interact. energy: 4.474 local terms energy: -385.271840 where: bonds (distance) C4'-P energy: -76.123 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -115.956 Dist. restrs. and SS energy: 37.851 (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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1108.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.407090 (E_RNA) where: Base-Base interactions energy: -781.377 where: short stacking energy: -323.767 Base-Backbone interact. energy: -2.010 local terms energy: -373.019977 where: bonds (distance) C4'-P energy: -77.266 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -102.351 Dist. restrs. and SS energy: 47.470 (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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1067.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.289071 (E_RNA) where: Base-Base interactions energy: -761.033 where: short stacking energy: -321.947 Base-Backbone interact. energy: -1.201 local terms energy: -352.054731 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -105.207 Dist. restrs. and SS energy: 46.443 (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: 333 Temperature: 0.900000 Total energy: -1645.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.068447 (E_RNA) where: Base-Base interactions energy: -1161.372 where: short stacking energy: -498.879 Base-Backbone interact. energy: -2.540 local terms energy: -525.156692 where: bonds (distance) C4'-P energy: -77.154 bonds (distance) P-C4' energy: -99.369 flat angles C4'-P-C4' energy: -100.405 flat angles P-C4'-P energy: -82.357 tors. eta vs tors. theta energy: -165.872 Dist. restrs. and SS energy: 43.619 (S_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: 333 Temperature: 0.950000 Total energy: -1588.298509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.298509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.241874 (E_RNA) where: Base-Base interactions energy: -1106.684 where: short stacking energy: -484.088 Base-Backbone interact. energy: 2.183 local terms energy: -513.741363 where: bonds (distance) C4'-P energy: -91.871 bonds (distance) P-C4' energy: -91.547 flat angles C4'-P-C4' energy: -101.525 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -162.774 Dist. restrs. and SS energy: 29.943 (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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1535.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.234745 (E_RNA) where: Base-Base interactions energy: -1068.798 where: short stacking energy: -447.541 Base-Backbone interact. energy: -1.205 local terms energy: -497.231921 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -85.764 flat angles C4'-P-C4' energy: -94.957 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -156.772 Dist. restrs. and SS energy: 31.966 (S_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: 333 Temperature: 1.050000 Total energy: -1452.804116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.878410 (E_RNA) where: Base-Base interactions energy: -1020.537 where: short stacking energy: -407.999 Base-Backbone interact. energy: 0.186 local terms energy: -467.527356 where: bonds (distance) C4'-P energy: -85.684 bonds (distance) P-C4' energy: -80.786 flat angles C4'-P-C4' energy: -93.836 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -136.459 Dist. restrs. and SS energy: 35.074 (S_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: 333 Temperature: 1.100000 Total energy: -1402.472072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.472072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.159901 (E_RNA) where: Base-Base interactions energy: -1015.149 where: short stacking energy: -422.597 Base-Backbone interact. energy: -1.213 local terms energy: -428.797813 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -84.406 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -135.040 Dist. restrs. and SS energy: 42.688 (S_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: 333 Temperature: 1.150000 Total energy: -1366.864607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.864607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.107296 (E_RNA) where: Base-Base interactions energy: -991.903 where: short stacking energy: -393.556 Base-Backbone interact. energy: -0.688 local terms energy: -418.516275 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -76.832 flat angles C4'-P-C4' energy: -91.232 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -130.071 Dist. restrs. and SS energy: 44.243 (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: 333 Temperature: 1.200000 Total energy: -1347.872531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.872531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.490395 (E_RNA) where: Base-Base interactions energy: -945.788 where: short stacking energy: -392.976 Base-Backbone interact. energy: 1.714 local terms energy: -437.416082 where: bonds (distance) C4'-P energy: -79.384 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -134.491 Dist. restrs. and SS energy: 33.618 (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: 333 Temperature: 1.250000 Total energy: -1212.604682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.604682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.945207 (E_RNA) where: Base-Base interactions energy: -845.975 where: short stacking energy: -343.302 Base-Backbone interact. energy: -1.128 local terms energy: -406.842199 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -98.781 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -115.765 Dist. restrs. and SS energy: 41.341 (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: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1074.982894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.982894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.931209 (E_RNA) where: Base-Base interactions energy: -739.479 where: short stacking energy: -305.826 Base-Backbone interact. energy: -0.862 local terms energy: -382.589678 where: bonds (distance) C4'-P energy: -70.438 bonds (distance) P-C4' energy: -76.287 flat angles C4'-P-C4' energy: -82.589 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 47.948 (S_DIST_RNA) chem. 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: -991.626911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.626911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.911278 (E_RNA) where: Base-Base interactions energy: -665.095 where: short stacking energy: -282.778 Base-Backbone interact. energy: -1.814 local terms energy: -370.002646 where: bonds (distance) C4'-P energy: -80.311 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -93.893 Dist. restrs. and SS energy: 45.284 (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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1640.109837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.109837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.872574 (E_RNA) where: Base-Base interactions energy: -1159.105 where: short stacking energy: -473.626 Base-Backbone interact. energy: -0.866 local terms energy: -520.901632 where: bonds (distance) C4'-P energy: -93.595 bonds (distance) P-C4' energy: -91.102 flat angles C4'-P-C4' energy: -109.028 flat angles P-C4'-P energy: -64.959 tors. eta vs tors. theta energy: -162.217 Dist. restrs. and SS energy: 40.763 (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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1594.414877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.414877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.630581 (E_RNA) where: Base-Base interactions energy: -1127.151 where: short stacking energy: -484.293 Base-Backbone interact. energy: -0.735 local terms energy: -499.743900 where: bonds (distance) C4'-P energy: -90.331 bonds (distance) P-C4' energy: -80.310 flat angles C4'-P-C4' energy: -104.542 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -159.309 Dist. restrs. and SS energy: 33.216 (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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1527.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.631515 (E_RNA) where: Base-Base interactions energy: -1089.439 where: short stacking energy: -447.315 Base-Backbone interact. energy: -2.473 local terms energy: -471.719557 where: bonds (distance) C4'-P energy: -76.905 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -149.525 Dist. restrs. and SS energy: 35.806 (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: 334 Temperature: 1.050000 Total energy: -1436.553827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.553827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.244044 (E_RNA) where: Base-Base interactions energy: -1031.142 where: short stacking energy: -386.825 Base-Backbone interact. energy: -1.897 local terms energy: -440.204887 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -82.671 flat angles C4'-P-C4' energy: -92.260 flat angles P-C4'-P energy: -64.713 tors. eta vs tors. theta energy: -132.126 Dist. restrs. and SS energy: 36.690 (S_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: 334 Temperature: 1.100000 Total energy: -1453.630575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.630575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.035321 (E_RNA) where: Base-Base interactions energy: -1066.073 where: short stacking energy: -445.543 Base-Backbone interact. energy: -3.892 local terms energy: -428.070480 where: bonds (distance) C4'-P energy: -74.332 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -140.727 Dist. restrs. and SS energy: 44.405 (S_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: 334 Temperature: 1.150000 Total energy: -1375.445385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.445385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.882902 (E_RNA) where: Base-Base interactions energy: -991.570 where: short stacking energy: -402.637 Base-Backbone interact. energy: -0.923 local terms energy: -429.389673 where: bonds (distance) C4'-P energy: -65.281 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -82.522 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -131.231 Dist. restrs. and SS energy: 46.438 (S_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: 334 Temperature: 1.200000 Total energy: -1344.558066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.558066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.114499 (E_RNA) where: Base-Base interactions energy: -961.432 where: short stacking energy: -381.519 Base-Backbone interact. energy: 1.621 local terms energy: -422.303980 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -96.321 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -130.609 Dist. restrs. and SS energy: 37.556 (S_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: 334 Temperature: 1.250000 Total energy: -1226.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.786608 (E_RNA) where: Base-Base interactions energy: -871.210 where: short stacking energy: -345.915 Base-Backbone interact. energy: -0.805 local terms energy: -391.771548 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -91.427 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -121.942 Dist. restrs. and SS energy: 36.821 (S_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: 334 Temperature: 1.300000 Total energy: -1142.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.589168 (E_RNA) where: Base-Base interactions energy: -825.941 where: short stacking energy: -346.129 Base-Backbone interact. energy: 5.025 local terms energy: -364.672915 where: bonds (distance) C4'-P energy: -67.317 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -109.663 Dist. restrs. and SS energy: 42.765 (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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1051.586876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.586876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.374675 (E_RNA) where: Base-Base interactions energy: -734.425 where: short stacking energy: -330.355 Base-Backbone interact. energy: -1.855 local terms energy: -350.094602 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -108.304 Dist. restrs. and SS energy: 34.788 (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: 335 Temperature: 0.900000 Total energy: -1640.524306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.524306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.107952 (E_RNA) where: Base-Base interactions energy: -1166.023 where: short stacking energy: -497.869 Base-Backbone interact. energy: 4.133 local terms energy: -524.217936 where: bonds (distance) C4'-P energy: -92.772 bonds (distance) P-C4' energy: -81.501 flat angles C4'-P-C4' energy: -111.669 flat angles P-C4'-P energy: -74.116 tors. eta vs tors. theta energy: -164.161 Dist. restrs. and SS energy: 45.584 (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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1598.980207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.980207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.626073 (E_RNA) where: Base-Base interactions energy: -1115.619 where: short stacking energy: -476.051 Base-Backbone interact. energy: -0.701 local terms energy: -516.305260 where: bonds (distance) C4'-P energy: -83.780 bonds (distance) P-C4' energy: -93.757 flat angles C4'-P-C4' energy: -104.226 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -162.081 Dist. restrs. and SS energy: 33.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1543.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.083613 (E_RNA) where: Base-Base interactions energy: -1082.418 where: short stacking energy: -466.176 Base-Backbone interact. energy: -1.258 local terms energy: -494.408145 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -79.878 flat angles C4'-P-C4' energy: -95.379 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -156.584 Dist. restrs. and SS energy: 34.538 (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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1489.352300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.352300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.087558 (E_RNA) where: Base-Base interactions energy: -1069.446 where: short stacking energy: -436.344 Base-Backbone interact. energy: -2.582 local terms energy: -455.059813 where: bonds (distance) C4'-P energy: -77.582 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -88.626 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -145.199 Dist. restrs. and SS energy: 37.735 (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: 335 Temperature: 1.100000 Total energy: -1431.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.145489 (E_RNA) where: Base-Base interactions energy: -1021.697 where: short stacking energy: -410.631 Base-Backbone interact. energy: -1.269 local terms energy: -437.179700 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -85.309 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -133.060 Dist. restrs. and SS energy: 28.920 (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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1381.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.085811 (E_RNA) where: Base-Base interactions energy: -987.398 where: short stacking energy: -399.948 Base-Backbone interact. energy: -2.585 local terms energy: -424.102983 where: bonds (distance) C4'-P energy: -84.119 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -125.929 Dist. restrs. and SS energy: 32.770 (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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1338.489066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.489066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.175145 (E_RNA) where: Base-Base interactions energy: -963.908 where: short stacking energy: -400.652 Base-Backbone interact. energy: -1.474 local terms energy: -426.792728 where: bonds (distance) C4'-P energy: -81.832 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -82.461 flat angles P-C4'-P energy: -59.355 tors. eta vs tors. theta energy: -128.848 Dist. restrs. and SS energy: 53.686 (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: 335 Temperature: 1.250000 Total energy: -1215.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.577597 (E_RNA) where: Base-Base interactions energy: -852.621 where: short stacking energy: -354.053 Base-Backbone interact. energy: -2.024 local terms energy: -396.932707 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -82.907 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -125.362 Dist. restrs. and SS energy: 36.141 (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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1131.695490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.695490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.567874 (E_RNA) where: Base-Base interactions energy: -797.114 where: short stacking energy: -304.467 Base-Backbone interact. energy: 3.551 local terms energy: -384.005356 where: bonds (distance) C4'-P energy: -87.628 bonds (distance) P-C4' energy: -72.046 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -97.473 Dist. restrs. and SS energy: 45.872 (S_DIST_RNA) chem. 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: -1054.285486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.285486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.645704 (E_RNA) where: Base-Base interactions energy: -770.785 where: short stacking energy: -328.383 Base-Backbone interact. energy: -1.788 local terms energy: -319.072406 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -73.044 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -97.382 Dist. restrs. and SS energy: 37.360 (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: 336 Temperature: 0.900000 Total energy: -1642.708051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.708051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.008047 (E_RNA) where: Base-Base interactions energy: -1157.388 where: short stacking energy: -496.300 Base-Backbone interact. energy: -0.679 local terms energy: -515.941095 where: bonds (distance) C4'-P energy: -88.213 bonds (distance) P-C4' energy: -77.582 flat angles C4'-P-C4' energy: -111.272 flat angles P-C4'-P energy: -74.051 tors. eta vs tors. theta energy: -164.824 Dist. restrs. and SS energy: 31.300 (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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1615.794932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.794932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.372742 (E_RNA) where: Base-Base interactions energy: -1151.238 where: short stacking energy: -488.278 Base-Backbone interact. energy: -1.399 local terms energy: -507.735865 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -91.168 flat angles C4'-P-C4' energy: -102.235 flat angles P-C4'-P energy: -72.538 tors. eta vs tors. theta energy: -160.896 Dist. restrs. and SS energy: 44.578 (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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1558.275509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.275509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.253616 (E_RNA) where: Base-Base interactions energy: -1096.607 where: short stacking energy: -461.267 Base-Backbone interact. energy: -1.879 local terms energy: -493.767622 where: bonds (distance) C4'-P energy: -93.697 bonds (distance) P-C4' energy: -82.647 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: -155.605 Dist. restrs. and SS energy: 33.978 (S_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: 336 Temperature: 1.050000 Total energy: -1468.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.531924 (E_RNA) where: Base-Base interactions energy: -1015.290 where: short stacking energy: -411.901 Base-Backbone interact. energy: 2.085 local terms energy: -492.327156 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -87.941 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -74.263 tors. eta vs tors. theta energy: -141.352 Dist. restrs. and SS energy: 36.780 (S_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: 336 Temperature: 1.100000 Total energy: -1417.128312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.128312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.374450 (E_RNA) where: Base-Base interactions energy: -1006.662 where: short stacking energy: -404.417 Base-Backbone interact. energy: 0.906 local terms energy: -447.618646 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -83.125 flat angles C4'-P-C4' energy: -105.677 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -130.963 Dist. restrs. and SS energy: 36.246 (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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1384.522437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.522437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.777676 (E_RNA) where: Base-Base interactions energy: -980.963 where: short stacking energy: -405.396 Base-Backbone interact. energy: 2.612 local terms energy: -438.427044 where: bonds (distance) C4'-P energy: -80.244 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -131.280 Dist. restrs. and SS energy: 32.255 (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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1297.444981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.444981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.991628 (E_RNA) where: Base-Base interactions energy: -925.215 where: short stacking energy: -368.028 Base-Backbone interact. energy: -1.981 local terms energy: -422.795206 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -90.797 flat angles C4'-P-C4' energy: -84.829 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -132.186 Dist. restrs. and SS energy: 52.547 (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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1212.145688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.145688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.252035 (E_RNA) where: Base-Base interactions energy: -840.554 where: short stacking energy: -334.485 Base-Backbone interact. energy: -0.350 local terms energy: -410.348495 where: bonds (distance) C4'-P energy: -74.767 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -105.000 Dist. restrs. and SS energy: 39.106 (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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1142.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.771974 (E_RNA) where: Base-Base interactions energy: -817.537 where: short stacking energy: -318.309 Base-Backbone interact. energy: 0.716 local terms energy: -367.950214 where: bonds (distance) C4'-P energy: -71.807 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -102.914 Dist. restrs. and SS energy: 42.436 (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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1061.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.262719 (E_RNA) where: Base-Base interactions energy: -732.904 where: short stacking energy: -306.204 Base-Backbone interact. energy: 0.616 local terms energy: -371.974407 where: bonds (distance) C4'-P energy: -78.874 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -72.813 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: 42.431 (S_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: -1636.711695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.793050 (E_RNA) where: Base-Base interactions energy: -1149.697 where: short stacking energy: -478.620 Base-Backbone interact. energy: -0.772 local terms energy: -516.324099 where: bonds (distance) C4'-P energy: -93.228 bonds (distance) P-C4' energy: -86.779 flat angles C4'-P-C4' energy: -100.377 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: -163.883 Dist. restrs. and SS energy: 30.081 (S_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: 337 Temperature: 0.950000 Total energy: -1621.899896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.899896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.924697 (E_RNA) where: Base-Base interactions energy: -1135.320 where: short stacking energy: -477.639 Base-Backbone interact. energy: -1.413 local terms energy: -525.191334 where: bonds (distance) C4'-P energy: -85.960 bonds (distance) P-C4' energy: -90.331 flat angles C4'-P-C4' energy: -106.438 flat angles P-C4'-P energy: -77.995 tors. eta vs tors. theta energy: -164.467 Dist. restrs. and SS energy: 40.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1563.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.238404 (E_RNA) where: Base-Base interactions energy: -1111.419 where: short stacking energy: -457.190 Base-Backbone interact. energy: -1.774 local terms energy: -482.045073 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -90.754 flat angles P-C4'-P energy: -73.395 tors. eta vs tors. theta energy: -161.417 Dist. restrs. and SS energy: 32.165 (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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1484.565082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.565082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.155649 (E_RNA) where: Base-Base interactions energy: -1046.119 where: short stacking energy: -420.220 Base-Backbone interact. energy: -3.225 local terms energy: -472.811574 where: bonds (distance) C4'-P energy: -80.660 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -105.773 flat angles P-C4'-P energy: -70.760 tors. eta vs tors. theta energy: -139.417 Dist. restrs. and SS energy: 37.591 (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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1416.112414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.112414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.369647 (E_RNA) where: Base-Base interactions energy: -999.408 where: short stacking energy: -410.793 Base-Backbone interact. energy: -1.160 local terms energy: -451.800974 where: bonds (distance) C4'-P energy: -83.665 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -98.376 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -132.332 Dist. restrs. and SS energy: 36.257 (S_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: 337 Temperature: 1.150000 Total energy: -1372.257020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.257020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.312312 (E_RNA) where: Base-Base interactions energy: -987.772 where: short stacking energy: -416.039 Base-Backbone interact. energy: 0.477 local terms energy: -423.017987 where: bonds (distance) C4'-P energy: -70.307 bonds (distance) P-C4' energy: -78.487 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -132.329 Dist. restrs. and SS energy: 38.055 (S_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: -1284.795226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.795226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.561526 (E_RNA) where: Base-Base interactions energy: -916.920 where: short stacking energy: -380.503 Base-Backbone interact. energy: -1.983 local terms energy: -425.657814 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -125.809 Dist. restrs. and SS energy: 59.766 (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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1204.023817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.023817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.191647 (E_RNA) where: Base-Base interactions energy: -856.760 where: short stacking energy: -359.164 Base-Backbone interact. energy: -0.229 local terms energy: -384.202602 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -75.386 flat angles C4'-P-C4' energy: -83.651 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -117.225 Dist. restrs. and SS energy: 37.168 (S_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: 337 Temperature: 1.300000 Total energy: -1117.795428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.795428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.288500 (E_RNA) where: Base-Base interactions energy: -807.456 where: short stacking energy: -330.665 Base-Backbone interact. energy: -1.205 local terms energy: -362.627540 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -78.880 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -105.375 Dist. restrs. and SS energy: 53.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1012.372283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.372283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.823040 (E_RNA) where: Base-Base interactions energy: -717.565 where: short stacking energy: -286.510 Base-Backbone interact. energy: 1.312 local terms energy: -340.570304 where: bonds (distance) C4'-P energy: -66.476 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -69.456 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: 44.451 (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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1640.733226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.733226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.544220 (E_RNA) where: Base-Base interactions energy: -1153.095 where: short stacking energy: -494.590 Base-Backbone interact. energy: -0.957 local terms energy: -528.491991 where: bonds (distance) C4'-P energy: -87.354 bonds (distance) P-C4' energy: -102.889 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -75.512 tors. eta vs tors. theta energy: -158.384 Dist. restrs. and SS energy: 41.811 (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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1602.339552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.339552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.410737 (E_RNA) where: Base-Base interactions energy: -1114.146 where: short stacking energy: -479.962 Base-Backbone interact. energy: 1.838 local terms energy: -520.101929 where: bonds (distance) C4'-P energy: -92.978 bonds (distance) P-C4' energy: -86.684 flat angles C4'-P-C4' energy: -105.989 flat angles P-C4'-P energy: -72.044 tors. eta vs tors. theta energy: -162.408 Dist. restrs. and SS energy: 30.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1539.773798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.773798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.994639 (E_RNA) where: Base-Base interactions energy: -1080.907 where: short stacking energy: -446.121 Base-Backbone interact. energy: -1.025 local terms energy: -493.062677 where: bonds (distance) C4'-P energy: -76.861 bonds (distance) P-C4' energy: -86.191 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -72.935 tors. eta vs tors. theta energy: -157.813 Dist. restrs. and SS energy: 35.221 (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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1494.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.999410 (E_RNA) where: Base-Base interactions energy: -1077.245 where: short stacking energy: -442.719 Base-Backbone interact. energy: -0.631 local terms energy: -452.122856 where: bonds (distance) C4'-P energy: -77.071 bonds (distance) P-C4' energy: -72.704 flat angles C4'-P-C4' energy: -99.483 flat angles P-C4'-P energy: -66.179 tors. eta vs tors. theta energy: -136.685 Dist. restrs. and SS energy: 35.295 (S_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: 338 Temperature: 1.100000 Total energy: -1416.106319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.106319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.935983 (E_RNA) where: Base-Base interactions energy: -1020.781 where: short stacking energy: -421.528 Base-Backbone interact. energy: 0.530 local terms energy: -431.684517 where: bonds (distance) C4'-P energy: -69.190 bonds (distance) P-C4' energy: -78.500 flat angles C4'-P-C4' energy: -89.341 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -132.795 Dist. restrs. and SS energy: 35.830 (S_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: 338 Temperature: 1.150000 Total energy: -1383.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.742240 (E_RNA) where: Base-Base interactions energy: -984.796 where: short stacking energy: -415.600 Base-Backbone interact. energy: -0.052 local terms energy: -438.894089 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -72.207 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -60.970 tors. eta vs tors. theta energy: -137.820 Dist. restrs. and SS energy: 40.250 (S_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: -1313.766554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.545938 (E_RNA) where: Base-Base interactions energy: -938.430 where: short stacking energy: -398.012 Base-Backbone interact. energy: -2.179 local terms energy: -420.936614 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -70.936 flat angles C4'-P-C4' energy: -95.091 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -134.033 Dist. restrs. and SS energy: 47.779 (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: 338 Temperature: 1.250000 Total energy: -1225.087849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.087849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.826121 (E_RNA) where: Base-Base interactions energy: -877.871 where: short stacking energy: -344.202 Base-Backbone interact. energy: -0.920 local terms energy: -390.035412 where: bonds (distance) C4'-P energy: -75.882 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -116.456 Dist. restrs. and SS energy: 43.738 (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: 338 Temperature: 1.300000 Total energy: -1156.902315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.902315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.211044 (E_RNA) where: Base-Base interactions energy: -845.146 where: short stacking energy: -335.779 Base-Backbone interact. energy: -0.204 local terms energy: -358.860546 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -106.875 Dist. restrs. and SS energy: 47.309 (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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -965.513752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.513752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.912731 (E_RNA) where: Base-Base interactions energy: -664.243 where: short stacking energy: -287.401 Base-Backbone interact. energy: 4.240 local terms energy: -346.909541 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -76.195 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -97.354 Dist. restrs. and SS energy: 41.399 (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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1639.327349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.327349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.603574 (E_RNA) where: Base-Base interactions energy: -1157.203 where: short stacking energy: -491.107 Base-Backbone interact. energy: 2.611 local terms energy: -524.012363 where: bonds (distance) C4'-P energy: -82.143 bonds (distance) P-C4' energy: -90.942 flat angles C4'-P-C4' energy: -105.798 flat angles P-C4'-P energy: -77.861 tors. eta vs tors. theta energy: -167.269 Dist. restrs. and SS energy: 39.276 (S_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: 339 Temperature: 0.950000 Total energy: -1593.447644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.447644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.462374 (E_RNA) where: Base-Base interactions energy: -1104.767 where: short stacking energy: -484.252 Base-Backbone interact. energy: -0.467 local terms energy: -518.228379 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -89.385 flat angles C4'-P-C4' energy: -105.227 flat angles P-C4'-P energy: -75.826 tors. eta vs tors. theta energy: -163.636 Dist. restrs. and SS energy: 30.015 (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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1547.311923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.311923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.840965 (E_RNA) where: Base-Base interactions energy: -1104.412 where: short stacking energy: -459.330 Base-Backbone interact. energy: -0.820 local terms energy: -471.608850 where: bonds (distance) C4'-P energy: -82.200 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -89.658 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -157.679 Dist. restrs. and SS energy: 29.529 (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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1484.642051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.642051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.617949 (E_RNA) where: Base-Base interactions energy: -1058.076 where: short stacking energy: -431.873 Base-Backbone interact. energy: 3.959 local terms energy: -469.500886 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -86.905 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -144.630 Dist. restrs. and SS energy: 38.976 (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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1415.580343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.580343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.708821 (E_RNA) where: Base-Base interactions energy: -1025.896 where: short stacking energy: -422.613 Base-Backbone interact. energy: -0.353 local terms energy: -419.459721 where: bonds (distance) C4'-P energy: -67.894 bonds (distance) P-C4' energy: -73.118 flat angles C4'-P-C4' energy: -93.839 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -128.389 Dist. restrs. and SS energy: 30.128 (S_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: 339 Temperature: 1.150000 Total energy: -1404.209161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.209161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.521479 (E_RNA) where: Base-Base interactions energy: -997.240 where: short stacking energy: -414.768 Base-Backbone interact. energy: -1.923 local terms energy: -445.358884 where: bonds (distance) C4'-P energy: -80.397 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -92.301 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -136.126 Dist. restrs. and SS energy: 40.312 (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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1331.399776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.399776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.387523 (E_RNA) where: Base-Base interactions energy: -977.587 where: short stacking energy: -407.394 Base-Backbone interact. energy: -2.169 local terms energy: -399.632053 where: bonds (distance) C4'-P energy: -64.894 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -134.777 Dist. restrs. and SS energy: 47.988 (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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1235.431906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.431906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.338441 (E_RNA) where: Base-Base interactions energy: -859.072 where: short stacking energy: -363.212 Base-Backbone interact. energy: 1.997 local terms energy: -419.263689 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -75.302 flat angles C4'-P-C4' energy: -95.635 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -121.995 Dist. restrs. and SS energy: 40.907 (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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1159.604247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.705135 (E_RNA) where: Base-Base interactions energy: -820.622 where: short stacking energy: -342.728 Base-Backbone interact. energy: -1.123 local terms energy: -374.959374 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -66.720 flat angles C4'-P-C4' energy: -89.081 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -99.955 Dist. restrs. and SS energy: 37.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1048.788147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.788147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.995135 (E_RNA) where: Base-Base interactions energy: -750.743 where: short stacking energy: -312.298 Base-Backbone interact. energy: 0.543 local terms energy: -345.795656 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -77.334 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -106.472 Dist. restrs. and SS energy: 47.207 (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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1620.259843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.259843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.274540 (E_RNA) where: Base-Base interactions energy: -1136.575 where: short stacking energy: -479.108 Base-Backbone interact. energy: -0.968 local terms energy: -512.731942 where: bonds (distance) C4'-P energy: -78.497 bonds (distance) P-C4' energy: -91.191 flat angles C4'-P-C4' energy: -104.132 flat angles P-C4'-P energy: -77.232 tors. eta vs tors. theta energy: -161.679 Dist. restrs. and SS energy: 30.015 (S_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: 340 Temperature: 0.950000 Total energy: -1608.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.865665 (E_RNA) where: Base-Base interactions energy: -1146.963 where: short stacking energy: -480.583 Base-Backbone interact. energy: -1.567 local terms energy: -501.335751 where: bonds (distance) C4'-P energy: -78.688 bonds (distance) P-C4' energy: -91.423 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -71.248 tors. eta vs tors. theta energy: -159.826 Dist. restrs. and SS energy: 41.220 (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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1547.378383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.378383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.425927 (E_RNA) where: Base-Base interactions energy: -1102.457 where: short stacking energy: -465.288 Base-Backbone interact. energy: -1.827 local terms energy: -477.141831 where: bonds (distance) C4'-P energy: -93.456 bonds (distance) P-C4' energy: -83.354 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -152.987 Dist. restrs. and SS energy: 34.048 (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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1500.936207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.936207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.124752 (E_RNA) where: Base-Base interactions energy: -1046.486 where: short stacking energy: -426.490 Base-Backbone interact. energy: -1.791 local terms energy: -491.847577 where: bonds (distance) C4'-P energy: -80.262 bonds (distance) P-C4' energy: -90.773 flat angles C4'-P-C4' energy: -103.640 flat angles P-C4'-P energy: -77.151 tors. eta vs tors. theta energy: -140.022 Dist. restrs. and SS energy: 39.189 (S_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: 340 Temperature: 1.100000 Total energy: -1449.995746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.995746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.210746 (E_RNA) where: Base-Base interactions energy: -1022.122 where: short stacking energy: -430.824 Base-Backbone interact. energy: -0.131 local terms energy: -459.957495 where: bonds (distance) C4'-P energy: -80.073 bonds (distance) P-C4' energy: -85.307 flat angles C4'-P-C4' energy: -88.662 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -139.607 Dist. restrs. and SS energy: 32.215 (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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1388.670710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.670710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.859373 (E_RNA) where: Base-Base interactions energy: -976.799 where: short stacking energy: -386.122 Base-Backbone interact. energy: -0.332 local terms energy: -447.728921 where: bonds (distance) C4'-P energy: -80.635 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -99.464 flat angles P-C4'-P energy: -49.998 tors. eta vs tors. theta energy: -137.679 Dist. restrs. and SS energy: 36.189 (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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1337.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.150319 (E_RNA) where: Base-Base interactions energy: -939.415 where: short stacking energy: -392.341 Base-Backbone interact. energy: -1.282 local terms energy: -441.453286 where: bonds (distance) C4'-P energy: -85.622 bonds (distance) P-C4' energy: -79.239 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -133.963 Dist. restrs. and SS energy: 45.096 (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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1273.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.138510 (E_RNA) where: Base-Base interactions energy: -919.076 where: short stacking energy: -383.953 Base-Backbone interact. energy: 1.869 local terms energy: -390.931883 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -84.452 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -122.405 Dist. restrs. and SS energy: 34.836 (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: 340 Temperature: 1.300000 Total energy: -1168.482129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.482129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.961334 (E_RNA) where: Base-Base interactions energy: -867.279 where: short stacking energy: -358.485 Base-Backbone interact. energy: 0.454 local terms energy: -352.136096 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -73.705 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -118.424 Dist. restrs. and SS energy: 50.479 (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: 340 Temperature: 1.350000 Total energy: -1043.037431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.037431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.322845 (E_RNA) where: Base-Base interactions energy: -714.035 where: short stacking energy: -316.680 Base-Backbone interact. energy: 0.783 local terms energy: -387.071052 where: bonds (distance) C4'-P energy: -67.568 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -94.509 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -107.525 Dist. restrs. and SS energy: 57.285 (S_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: -1630.192903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.192903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.061789 (E_RNA) where: Base-Base interactions energy: -1142.944 where: short stacking energy: -475.098 Base-Backbone interact. energy: -1.003 local terms energy: -515.114250 where: bonds (distance) C4'-P energy: -83.701 bonds (distance) P-C4' energy: -93.831 flat angles C4'-P-C4' energy: -106.993 flat angles P-C4'-P energy: -70.007 tors. eta vs tors. theta energy: -160.583 Dist. restrs. and SS energy: 28.869 (S_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: 341 Temperature: 0.950000 Total energy: -1609.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.149207 (E_RNA) where: Base-Base interactions energy: -1119.297 where: short stacking energy: -484.775 Base-Backbone interact. energy: -0.731 local terms energy: -530.120556 where: bonds (distance) C4'-P energy: -94.903 bonds (distance) P-C4' energy: -85.395 flat angles C4'-P-C4' energy: -107.128 flat angles P-C4'-P energy: -78.237 tors. eta vs tors. theta energy: -164.458 Dist. restrs. and SS energy: 40.977 (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: 341 Temperature: 1.000000 Total energy: -1552.191964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.191964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.084704 (E_RNA) where: Base-Base interactions energy: -1081.421 where: short stacking energy: -478.941 Base-Backbone interact. energy: 0.222 local terms energy: -502.885645 where: bonds (distance) C4'-P energy: -81.352 bonds (distance) P-C4' energy: -83.732 flat angles C4'-P-C4' energy: -104.650 flat angles P-C4'-P energy: -73.475 tors. eta vs tors. theta energy: -159.675 Dist. restrs. and SS energy: 31.893 (S_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: 341 Temperature: 1.050000 Total energy: -1487.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.260778 (E_RNA) where: Base-Base interactions energy: -1054.216 where: short stacking energy: -445.210 Base-Backbone interact. energy: -1.364 local terms energy: -469.680479 where: bonds (distance) C4'-P energy: -88.436 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -85.731 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -145.017 Dist. restrs. and SS energy: 37.503 (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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1409.221980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.097074 (E_RNA) where: Base-Base interactions energy: -1003.882 where: short stacking energy: -414.128 Base-Backbone interact. energy: -0.597 local terms energy: -448.617447 where: bonds (distance) C4'-P energy: -74.258 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -65.631 tors. eta vs tors. theta energy: -138.510 Dist. restrs. and SS energy: 43.875 (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: 341 Temperature: 1.150000 Total energy: -1379.887247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.887247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.369199 (E_RNA) where: Base-Base interactions energy: -960.414 where: short stacking energy: -395.756 Base-Backbone interact. energy: 0.232 local terms energy: -453.187362 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -91.107 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -127.822 Dist. restrs. and SS energy: 33.482 (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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1299.097590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.097590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.372488 (E_RNA) where: Base-Base interactions energy: -914.748 where: short stacking energy: -379.537 Base-Backbone interact. energy: 0.439 local terms energy: -431.062867 where: bonds (distance) C4'-P energy: -73.112 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -96.382 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -131.585 Dist. restrs. and SS energy: 46.275 (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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1208.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.110076 (E_RNA) where: Base-Base interactions energy: -854.056 where: short stacking energy: -349.474 Base-Backbone interact. energy: 5.943 local terms energy: -399.996606 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -83.260 flat angles C4'-P-C4' energy: -81.623 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -111.928 Dist. restrs. and SS energy: 39.460 (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: 341 Temperature: 1.300000 Total energy: -1139.599163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.599163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.775570 (E_RNA) where: Base-Base interactions energy: -794.192 where: short stacking energy: -333.681 Base-Backbone interact. energy: 3.885 local terms energy: -393.468312 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -74.476 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -102.263 Dist. restrs. and SS energy: 44.176 (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: 341 Temperature: 1.350000 Total energy: -993.507370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.507370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.044135 (E_RNA) where: Base-Base interactions energy: -688.142 where: short stacking energy: -293.960 Base-Backbone interact. energy: 1.240 local terms energy: -350.142316 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -74.147 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: 43.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1646.717932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.717932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.138131 (E_RNA) where: Base-Base interactions energy: -1169.815 where: short stacking energy: -503.259 Base-Backbone interact. energy: 1.398 local terms energy: -518.720745 where: bonds (distance) C4'-P energy: -91.278 bonds (distance) P-C4' energy: -91.702 flat angles C4'-P-C4' energy: -106.091 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -163.898 Dist. restrs. and SS energy: 40.420 (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: 342 Temperature: 0.950000 Total energy: -1601.204067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.204067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.360680 (E_RNA) where: Base-Base interactions energy: -1128.499 where: short stacking energy: -471.859 Base-Backbone interact. energy: -0.745 local terms energy: -503.116544 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -83.121 flat angles C4'-P-C4' energy: -103.304 flat angles P-C4'-P energy: -80.521 tors. eta vs tors. theta energy: -161.487 Dist. restrs. and SS energy: 31.157 (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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1539.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.944756 (E_RNA) where: Base-Base interactions energy: -1079.984 where: short stacking energy: -474.853 Base-Backbone interact. energy: -0.591 local terms energy: -490.369133 where: bonds (distance) C4'-P energy: -80.083 bonds (distance) P-C4' energy: -88.190 flat angles C4'-P-C4' energy: -102.908 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -156.506 Dist. restrs. and SS energy: 31.190 (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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1484.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.515907 (E_RNA) where: Base-Base interactions energy: -1047.559 where: short stacking energy: -432.730 Base-Backbone interact. energy: -2.996 local terms energy: -470.960643 where: bonds (distance) C4'-P energy: -81.014 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -70.954 tors. eta vs tors. theta energy: -145.679 Dist. restrs. and SS energy: 37.259 (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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1411.831802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.831802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.180477 (E_RNA) where: Base-Base interactions energy: -1008.395 where: short stacking energy: -423.611 Base-Backbone interact. energy: -2.445 local terms energy: -437.339996 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -86.634 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -138.978 Dist. restrs. and SS energy: 36.349 (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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1362.913468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.913468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.527882 (E_RNA) where: Base-Base interactions energy: -947.584 where: short stacking energy: -386.843 Base-Backbone interact. energy: -2.068 local terms energy: -449.876393 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -79.666 flat angles C4'-P-C4' energy: -95.528 flat angles P-C4'-P energy: -66.378 tors. eta vs tors. theta energy: -132.328 Dist. restrs. and SS energy: 36.614 (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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1307.895503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.895503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.472210 (E_RNA) where: Base-Base interactions energy: -961.284 where: short stacking energy: -393.823 Base-Backbone interact. energy: -0.137 local terms energy: -396.051592 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -91.826 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -123.471 Dist. restrs. and SS energy: 49.577 (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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1201.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.968974 (E_RNA) where: Base-Base interactions energy: -871.022 where: short stacking energy: -355.895 Base-Backbone interact. energy: -1.026 local terms energy: -367.920673 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -113.820 Dist. restrs. and SS energy: 38.868 (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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1131.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.010995 (E_RNA) where: Base-Base interactions energy: -802.525 where: short stacking energy: -333.510 Base-Backbone interact. energy: -1.107 local terms energy: -377.379760 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -79.744 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -106.672 Dist. restrs. and SS energy: 49.786 (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: 342 Temperature: 1.350000 Total energy: -1036.612227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.612227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.102602 (E_RNA) where: Base-Base interactions energy: -702.834 where: short stacking energy: -307.187 Base-Backbone interact. energy: -1.157 local terms energy: -376.111660 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -88.977 flat angles C4'-P-C4' energy: -76.200 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: 43.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1634.642788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.642788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.130324 (E_RNA) where: Base-Base interactions energy: -1144.870 where: short stacking energy: -483.856 Base-Backbone interact. energy: -1.391 local terms energy: -529.869768 where: bonds (distance) C4'-P energy: -89.673 bonds (distance) P-C4' energy: -94.026 flat angles C4'-P-C4' energy: -107.731 flat angles P-C4'-P energy: -81.030 tors. eta vs tors. theta energy: -157.411 Dist. restrs. and SS energy: 41.488 (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: 343 Temperature: 0.950000 Total energy: -1596.589886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.589886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.277757 (E_RNA) where: Base-Base interactions energy: -1100.641 where: short stacking energy: -480.141 Base-Backbone interact. energy: -1.318 local terms energy: -525.318756 where: bonds (distance) C4'-P energy: -90.526 bonds (distance) P-C4' energy: -96.359 flat angles C4'-P-C4' energy: -98.808 flat angles P-C4'-P energy: -72.913 tors. eta vs tors. theta energy: -166.713 Dist. restrs. and SS energy: 30.688 (S_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: 343 Temperature: 1.000000 Total energy: -1566.903075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.903075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.942354 (E_RNA) where: Base-Base interactions energy: -1095.604 where: short stacking energy: -467.469 Base-Backbone interact. energy: -0.804 local terms energy: -500.534561 where: bonds (distance) C4'-P energy: -73.140 bonds (distance) P-C4' energy: -93.959 flat angles C4'-P-C4' energy: -104.587 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -158.006 Dist. restrs. and SS energy: 30.039 (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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1485.346435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.346435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.600966 (E_RNA) where: Base-Base interactions energy: -1043.992 where: short stacking energy: -445.368 Base-Backbone interact. energy: -3.731 local terms energy: -476.878302 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -86.536 flat angles C4'-P-C4' energy: -99.838 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: 39.255 (S_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: 343 Temperature: 1.100000 Total energy: -1405.825508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.163121 (E_RNA) where: Base-Base interactions energy: -1003.682 where: short stacking energy: -407.159 Base-Backbone interact. energy: 0.082 local terms energy: -442.562834 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -85.745 flat angles C4'-P-C4' energy: -90.917 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -135.318 Dist. restrs. and SS energy: 40.338 (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: 343 Temperature: 1.150000 Total energy: -1385.117160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.117160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.922037 (E_RNA) where: Base-Base interactions energy: -966.943 where: short stacking energy: -396.978 Base-Backbone interact. energy: -1.106 local terms energy: -454.872646 where: bonds (distance) C4'-P energy: -82.131 bonds (distance) P-C4' energy: -88.140 flat angles C4'-P-C4' energy: -84.576 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -132.800 Dist. restrs. and SS energy: 37.805 (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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1315.404991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.404991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.733867 (E_RNA) where: Base-Base interactions energy: -930.353 where: short stacking energy: -379.586 Base-Backbone interact. energy: -1.429 local terms energy: -434.951856 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -86.733 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -130.402 Dist. restrs. and SS energy: 51.329 (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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1261.017383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.017383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.337262 (E_RNA) where: Base-Base interactions energy: -901.953 where: short stacking energy: -355.061 Base-Backbone interact. energy: 1.952 local terms energy: -396.337027 where: bonds (distance) C4'-P energy: -83.315 bonds (distance) P-C4' energy: -67.433 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -114.566 Dist. restrs. and SS energy: 35.320 (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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1115.488324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.488324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.323615 (E_RNA) where: Base-Base interactions energy: -805.503 where: short stacking energy: -328.161 Base-Backbone interact. energy: -0.009 local terms energy: -353.811291 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -107.404 Dist. restrs. and SS energy: 43.835 (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: 343 Temperature: 1.350000 Total energy: -996.289272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.289272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.919764 (E_RNA) where: Base-Base interactions energy: -707.743 where: short stacking energy: -296.051 Base-Backbone interact. energy: -1.253 local terms energy: -330.923582 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -95.442 Dist. restrs. and SS energy: 43.630 (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: 344 Temperature: 0.900000 Total energy: -1629.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.988680 (E_RNA) where: Base-Base interactions energy: -1134.185 where: short stacking energy: -484.993 Base-Backbone interact. energy: -0.527 local terms energy: -537.276832 where: bonds (distance) C4'-P energy: -97.153 bonds (distance) P-C4' energy: -90.341 flat angles C4'-P-C4' energy: -112.536 flat angles P-C4'-P energy: -76.280 tors. eta vs tors. theta energy: -160.967 Dist. restrs. and SS energy: 42.963 (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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1574.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.086458 (E_RNA) where: Base-Base interactions energy: -1101.071 where: short stacking energy: -468.781 Base-Backbone interact. energy: -2.029 local terms energy: -505.986511 where: bonds (distance) C4'-P energy: -84.430 bonds (distance) P-C4' energy: -84.033 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -158.729 Dist. restrs. and SS energy: 34.223 (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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1578.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.345384 (E_RNA) where: Base-Base interactions energy: -1101.835 where: short stacking energy: -475.355 Base-Backbone interact. energy: 1.270 local terms energy: -506.780361 where: bonds (distance) C4'-P energy: -87.961 bonds (distance) P-C4' energy: -81.750 flat angles C4'-P-C4' energy: -103.550 flat angles P-C4'-P energy: -74.463 tors. eta vs tors. theta energy: -159.056 Dist. restrs. and SS energy: 28.669 (S_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: 344 Temperature: 1.050000 Total energy: -1486.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.988896 (E_RNA) where: Base-Base interactions energy: -1050.403 where: short stacking energy: -446.625 Base-Backbone interact. energy: -2.573 local terms energy: -473.013024 where: bonds (distance) C4'-P energy: -83.540 bonds (distance) P-C4' energy: -81.639 flat angles C4'-P-C4' energy: -102.582 flat angles P-C4'-P energy: -60.844 tors. eta vs tors. theta energy: -144.407 Dist. restrs. and SS energy: 39.918 (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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1390.380438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.380438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.709125 (E_RNA) where: Base-Base interactions energy: -1008.974 where: short stacking energy: -422.433 Base-Backbone interact. energy: -2.248 local terms energy: -410.486556 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -94.190 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -132.210 Dist. restrs. and SS energy: 31.329 (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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1352.935169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.935169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.842599 (E_RNA) where: Base-Base interactions energy: -956.853 where: short stacking energy: -378.594 Base-Backbone interact. energy: 4.335 local terms energy: -432.324334 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -84.013 flat angles C4'-P-C4' energy: -85.037 flat angles P-C4'-P energy: -50.519 tors. eta vs tors. theta energy: -125.905 Dist. restrs. and SS energy: 31.907 (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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1371.373684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.373684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.271969 (E_RNA) where: Base-Base interactions energy: -977.952 where: short stacking energy: -394.378 Base-Backbone interact. energy: 2.287 local terms energy: -441.607849 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -68.046 tors. eta vs tors. theta energy: -130.161 Dist. restrs. and SS energy: 45.898 (S_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: 344 Temperature: 1.250000 Total energy: -1281.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.912770 (E_RNA) where: Base-Base interactions energy: -896.863 where: short stacking energy: -364.820 Base-Backbone interact. energy: 0.778 local terms energy: -432.827584 where: bonds (distance) C4'-P energy: -81.922 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -90.729 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -120.514 Dist. restrs. and SS energy: 46.927 (S_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: 344 Temperature: 1.300000 Total energy: -1107.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.910140 (E_RNA) where: Base-Base interactions energy: -769.865 where: short stacking energy: -317.093 Base-Backbone interact. energy: -2.043 local terms energy: -380.001991 where: bonds (distance) C4'-P energy: -73.255 bonds (distance) P-C4' energy: -71.061 flat angles C4'-P-C4' energy: -82.581 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -102.549 Dist. restrs. and SS energy: 44.493 (S_DIST_RNA) chem. 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: -1057.501330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.501330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.633385 (E_RNA) where: Base-Base interactions energy: -732.739 where: short stacking energy: -308.794 Base-Backbone interact. energy: -0.024 local terms energy: -374.870898 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -95.099 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -103.035 Dist. restrs. and SS energy: 50.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1638.894484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.894484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.611541 (E_RNA) where: Base-Base interactions energy: -1147.266 where: short stacking energy: -486.173 Base-Backbone interact. energy: -3.287 local terms energy: -534.058937 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -102.883 flat angles C4'-P-C4' energy: -102.062 flat angles P-C4'-P energy: -73.593 tors. eta vs tors. theta energy: -162.602 Dist. restrs. and SS energy: 45.717 (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: 345 Temperature: 0.950000 Total energy: -1574.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.301066 (E_RNA) where: Base-Base interactions energy: -1114.360 where: short stacking energy: -470.389 Base-Backbone interact. energy: 0.692 local terms energy: -490.632999 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -88.790 flat angles C4'-P-C4' energy: -100.834 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -152.354 Dist. restrs. and SS energy: 29.326 (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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1578.094143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.094143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.265107 (E_RNA) where: Base-Base interactions energy: -1106.658 where: short stacking energy: -455.851 Base-Backbone interact. energy: -1.574 local terms energy: -503.032194 where: bonds (distance) C4'-P energy: -93.874 bonds (distance) P-C4' energy: -83.727 flat angles C4'-P-C4' energy: -102.057 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -158.001 Dist. restrs. and SS energy: 33.171 (S_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: 345 Temperature: 1.050000 Total energy: -1493.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.124886 (E_RNA) where: Base-Base interactions energy: -1061.040 where: short stacking energy: -427.701 Base-Backbone interact. energy: -0.625 local terms energy: -468.459110 where: bonds (distance) C4'-P energy: -78.936 bonds (distance) P-C4' energy: -78.197 flat angles C4'-P-C4' energy: -92.928 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -146.826 Dist. restrs. and SS energy: 36.309 (S_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: 345 Temperature: 1.100000 Total energy: -1420.252404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.252404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.551714 (E_RNA) where: Base-Base interactions energy: -1005.070 where: short stacking energy: -404.807 Base-Backbone interact. energy: 2.048 local terms energy: -450.529844 where: bonds (distance) C4'-P energy: -80.204 bonds (distance) P-C4' energy: -90.953 flat angles C4'-P-C4' energy: -90.160 flat angles P-C4'-P energy: -53.538 tors. eta vs tors. theta energy: -135.674 Dist. restrs. and SS energy: 33.299 (S_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: 345 Temperature: 1.150000 Total energy: -1364.136544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.136544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.318977 (E_RNA) where: Base-Base interactions energy: -987.740 where: short stacking energy: -396.410 Base-Backbone interact. energy: -1.256 local terms energy: -419.322771 where: bonds (distance) C4'-P energy: -75.827 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -81.466 flat angles P-C4'-P energy: -56.972 tors. eta vs tors. theta energy: -136.936 Dist. restrs. and SS energy: 44.182 (S_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: 345 Temperature: 1.200000 Total energy: -1375.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.743708 (E_RNA) where: Base-Base interactions energy: -976.752 where: short stacking energy: -421.053 Base-Backbone interact. energy: 0.072 local terms energy: -432.064036 where: bonds (distance) C4'-P energy: -80.918 bonds (distance) P-C4' energy: -73.263 flat angles C4'-P-C4' energy: -91.893 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -137.021 Dist. restrs. and SS energy: 33.300 (S_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: 345 Temperature: 1.250000 Total energy: -1227.448984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.448984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.034373 (E_RNA) where: Base-Base interactions energy: -878.940 where: short stacking energy: -348.204 Base-Backbone interact. energy: 4.748 local terms energy: -398.842000 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -83.281 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -125.490 Dist. restrs. and SS energy: 45.585 (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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1107.261100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.261100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.301589 (E_RNA) where: Base-Base interactions energy: -789.058 where: short stacking energy: -306.722 Base-Backbone interact. energy: 1.291 local terms energy: -367.534241 where: bonds (distance) C4'-P energy: -70.410 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -96.312 Dist. restrs. and SS energy: 48.040 (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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1057.689378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.689378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.742155 (E_RNA) where: Base-Base interactions energy: -739.305 where: short stacking energy: -310.324 Base-Backbone interact. energy: -0.592 local terms energy: -356.844506 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -84.877 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: 39.053 (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: 346 Temperature: 0.900000 Total energy: -1630.998982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.998982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.585915 (E_RNA) where: Base-Base interactions energy: -1138.131 where: short stacking energy: -491.310 Base-Backbone interact. energy: -0.694 local terms energy: -531.760430 where: bonds (distance) C4'-P energy: -87.176 bonds (distance) P-C4' energy: -97.489 flat angles C4'-P-C4' energy: -103.640 flat angles P-C4'-P energy: -77.234 tors. eta vs tors. theta energy: -166.222 Dist. restrs. and SS energy: 39.587 (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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1569.418186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.418186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.586552 (E_RNA) where: Base-Base interactions energy: -1094.161 where: short stacking energy: -445.475 Base-Backbone interact. energy: 1.646 local terms energy: -508.071326 where: bonds (distance) C4'-P energy: -78.494 bonds (distance) P-C4' energy: -90.364 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -152.692 Dist. restrs. and SS energy: 31.168 (S_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: 346 Temperature: 1.000000 Total energy: -1581.715032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.715032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.652187 (E_RNA) where: Base-Base interactions energy: -1097.573 where: short stacking energy: -455.176 Base-Backbone interact. energy: -0.999 local terms energy: -516.080409 where: bonds (distance) C4'-P energy: -90.118 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -107.009 flat angles P-C4'-P energy: -70.646 tors. eta vs tors. theta energy: -159.973 Dist. restrs. and SS energy: 32.937 (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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1501.086592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.086592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.144328 (E_RNA) where: Base-Base interactions energy: -1064.865 where: short stacking energy: -439.642 Base-Backbone interact. energy: 0.616 local terms energy: -474.895912 where: bonds (distance) C4'-P energy: -86.885 bonds (distance) P-C4' energy: -81.379 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -142.842 Dist. restrs. and SS energy: 38.058 (S_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: 346 Temperature: 1.100000 Total energy: -1417.944633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.944633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.831806 (E_RNA) where: Base-Base interactions energy: -982.133 where: short stacking energy: -406.604 Base-Backbone interact. energy: -2.068 local terms energy: -462.630535 where: bonds (distance) C4'-P energy: -69.846 bonds (distance) P-C4' energy: -90.202 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -145.799 Dist. restrs. and SS energy: 28.887 (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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1395.822617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.822617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.154457 (E_RNA) where: Base-Base interactions energy: -998.803 where: short stacking energy: -424.545 Base-Backbone interact. energy: 0.080 local terms energy: -446.431173 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -91.869 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -146.333 Dist. restrs. and SS energy: 49.332 (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: 346 Temperature: 1.200000 Total energy: -1345.869355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.869355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.850525 (E_RNA) where: Base-Base interactions energy: -955.173 where: short stacking energy: -392.644 Base-Backbone interact. energy: 4.497 local terms energy: -430.174046 where: bonds (distance) C4'-P energy: -72.181 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -130.888 Dist. restrs. and SS energy: 34.981 (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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1198.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.937575 (E_RNA) where: Base-Base interactions energy: -833.532 where: short stacking energy: -346.550 Base-Backbone interact. energy: -1.356 local terms energy: -398.049231 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -117.455 Dist. restrs. and SS energy: 34.277 (S_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: 346 Temperature: 1.300000 Total energy: -1150.945986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.945986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.765371 (E_RNA) where: Base-Base interactions energy: -812.546 where: short stacking energy: -325.778 Base-Backbone interact. energy: 3.319 local terms energy: -389.538318 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -83.525 flat angles C4'-P-C4' energy: -81.073 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -105.747 Dist. restrs. and SS energy: 47.819 (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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1020.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.380043 (E_RNA) where: Base-Base interactions energy: -697.810 where: short stacking energy: -286.484 Base-Backbone interact. energy: 0.978 local terms energy: -364.548166 where: bonds (distance) C4'-P energy: -70.107 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -94.787 Dist. restrs. and SS energy: 41.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1627.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.669697 (E_RNA) where: Base-Base interactions energy: -1158.083 where: short stacking energy: -486.820 Base-Backbone interact. energy: -1.374 local terms energy: -510.212427 where: bonds (distance) C4'-P energy: -83.460 bonds (distance) P-C4' energy: -73.168 flat angles C4'-P-C4' energy: -112.170 flat angles P-C4'-P energy: -75.986 tors. eta vs tors. theta energy: -165.428 Dist. restrs. and SS energy: 42.042 (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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1594.444468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.444468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.341566 (E_RNA) where: Base-Base interactions energy: -1114.862 where: short stacking energy: -473.805 Base-Backbone interact. energy: -0.248 local terms energy: -511.231367 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -91.144 flat angles C4'-P-C4' energy: -108.542 flat angles P-C4'-P energy: -67.842 tors. eta vs tors. theta energy: -162.961 Dist. restrs. and SS energy: 31.897 (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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1549.598497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.598497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.293765 (E_RNA) where: Base-Base interactions energy: -1108.609 where: short stacking energy: -461.260 Base-Backbone interact. energy: 1.271 local terms energy: -471.955465 where: bonds (distance) C4'-P energy: -77.095 bonds (distance) P-C4' energy: -87.498 flat angles C4'-P-C4' energy: -93.949 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -155.521 Dist. restrs. and SS energy: 29.695 (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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1481.989833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.989833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.504873 (E_RNA) where: Base-Base interactions energy: -1057.539 where: short stacking energy: -443.273 Base-Backbone interact. energy: -1.166 local terms energy: -458.799661 where: bonds (distance) C4'-P energy: -80.032 bonds (distance) P-C4' energy: -74.620 flat angles C4'-P-C4' energy: -93.645 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -136.749 Dist. restrs. and SS energy: 35.515 (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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1424.088660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.088660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.815122 (E_RNA) where: Base-Base interactions energy: -977.796 where: short stacking energy: -419.531 Base-Backbone interact. energy: -0.630 local terms energy: -478.388587 where: bonds (distance) C4'-P energy: -85.902 bonds (distance) P-C4' energy: -81.483 flat angles C4'-P-C4' energy: -105.951 flat angles P-C4'-P energy: -64.383 tors. eta vs tors. theta energy: -140.671 Dist. restrs. and SS energy: 32.726 (S_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: 347 Temperature: 1.150000 Total energy: -1399.410175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.410175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.199683 (E_RNA) where: Base-Base interactions energy: -1010.196 where: short stacking energy: -420.426 Base-Backbone interact. energy: -0.768 local terms energy: -436.235967 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -78.949 flat angles C4'-P-C4' energy: -86.519 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -140.380 Dist. restrs. and SS energy: 47.790 (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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1356.209654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.209654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.393175 (E_RNA) where: Base-Base interactions energy: -975.087 where: short stacking energy: -397.508 Base-Backbone interact. energy: 1.815 local terms energy: -427.120791 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -76.974 flat angles C4'-P-C4' energy: -82.494 flat angles P-C4'-P energy: -67.328 tors. eta vs tors. theta energy: -135.433 Dist. restrs. and SS energy: 44.184 (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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1239.904912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.920265 (E_RNA) where: Base-Base interactions energy: -866.556 where: short stacking energy: -356.633 Base-Backbone interact. energy: -0.091 local terms energy: -410.273471 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -87.996 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -114.407 Dist. restrs. and SS energy: 37.015 (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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1091.118444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.357938 (E_RNA) where: Base-Base interactions energy: -806.252 where: short stacking energy: -310.966 Base-Backbone interact. energy: -2.074 local terms energy: -331.031892 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -87.182 Dist. restrs. and SS energy: 48.239 (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: 347 Temperature: 1.350000 Total energy: -1039.390767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.390767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.545924 (E_RNA) where: Base-Base interactions energy: -704.021 where: short stacking energy: -300.643 Base-Backbone interact. energy: -1.949 local terms energy: -376.575680 where: bonds (distance) C4'-P energy: -74.654 bonds (distance) P-C4' energy: -78.147 flat angles C4'-P-C4' energy: -78.423 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -95.708 Dist. restrs. and SS energy: 43.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1626.940203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.940203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.926597 (E_RNA) where: Base-Base interactions energy: -1148.970 where: short stacking energy: -488.350 Base-Backbone interact. energy: -1.952 local terms energy: -521.004189 where: bonds (distance) C4'-P energy: -90.136 bonds (distance) P-C4' energy: -90.689 flat angles C4'-P-C4' energy: -106.809 flat angles P-C4'-P energy: -72.730 tors. eta vs tors. theta energy: -160.639 Dist. restrs. and SS energy: 44.986 (S_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: 348 Temperature: 0.950000 Total energy: -1595.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.691686 (E_RNA) where: Base-Base interactions energy: -1104.083 where: short stacking energy: -457.783 Base-Backbone interact. energy: -1.149 local terms energy: -519.460025 where: bonds (distance) C4'-P energy: -87.056 bonds (distance) P-C4' energy: -87.922 flat angles C4'-P-C4' energy: -107.026 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -155.870 Dist. restrs. and SS energy: 29.324 (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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1551.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.312612 (E_RNA) where: Base-Base interactions energy: -1092.910 where: short stacking energy: -461.996 Base-Backbone interact. energy: -1.971 local terms energy: -490.432434 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -89.874 flat angles C4'-P-C4' energy: -101.229 flat angles P-C4'-P energy: -61.735 tors. eta vs tors. theta energy: -159.760 Dist. restrs. and SS energy: 33.946 (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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1488.456103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.456103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.524489 (E_RNA) where: Base-Base interactions energy: -1043.249 where: short stacking energy: -424.289 Base-Backbone interact. energy: 1.243 local terms energy: -487.518001 where: bonds (distance) C4'-P energy: -79.897 bonds (distance) P-C4' energy: -90.133 flat angles C4'-P-C4' energy: -104.404 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -147.821 Dist. restrs. and SS energy: 41.068 (S_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: 348 Temperature: 1.100000 Total energy: -1408.051352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.051352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.382751 (E_RNA) where: Base-Base interactions energy: -999.954 where: short stacking energy: -423.249 Base-Backbone interact. energy: -1.087 local terms energy: -452.341715 where: bonds (distance) C4'-P energy: -73.090 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -65.928 tors. eta vs tors. theta energy: -142.197 Dist. restrs. and SS energy: 45.331 (S_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: -1385.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.838591 (E_RNA) where: Base-Base interactions energy: -974.315 where: short stacking energy: -409.324 Base-Backbone interact. energy: 0.166 local terms energy: -447.689705 where: bonds (distance) C4'-P energy: -80.492 bonds (distance) P-C4' energy: -84.280 flat angles C4'-P-C4' energy: -87.940 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -134.649 Dist. restrs. and SS energy: 36.774 (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: 348 Temperature: 1.200000 Total energy: -1316.634664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.634664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.058584 (E_RNA) where: Base-Base interactions energy: -943.337 where: short stacking energy: -397.398 Base-Backbone interact. energy: 2.172 local terms energy: -411.893815 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -128.374 Dist. restrs. and SS energy: 36.424 (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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1239.859540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.859540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.463149 (E_RNA) where: Base-Base interactions energy: -876.149 where: short stacking energy: -348.374 Base-Backbone interact. energy: 0.000 local terms energy: -401.314778 where: bonds (distance) C4'-P energy: -76.864 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -120.608 Dist. restrs. and SS energy: 37.604 (S_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: 348 Temperature: 1.300000 Total energy: -1129.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.649786 (E_RNA) where: Base-Base interactions energy: -776.390 where: short stacking energy: -331.511 Base-Backbone interact. energy: 0.731 local terms energy: -386.991377 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -119.137 Dist. restrs. and SS energy: 32.916 (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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1074.368843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.368843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.036539 (E_RNA) where: Base-Base interactions energy: -753.784 where: short stacking energy: -302.487 Base-Backbone interact. energy: -0.439 local terms energy: -366.813970 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -84.806 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 46.668 (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: 349 Temperature: 0.900000 Total energy: -1627.417449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.417449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.341986 (E_RNA) where: Base-Base interactions energy: -1141.648 where: short stacking energy: -476.099 Base-Backbone interact. energy: 0.502 local terms energy: -526.196008 where: bonds (distance) C4'-P energy: -87.485 bonds (distance) P-C4' energy: -89.089 flat angles C4'-P-C4' energy: -107.865 flat angles P-C4'-P energy: -75.701 tors. eta vs tors. theta energy: -166.056 Dist. restrs. and SS energy: 39.925 (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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1614.334933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.334933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.679090 (E_RNA) where: Base-Base interactions energy: -1116.211 where: short stacking energy: -476.280 Base-Backbone interact. energy: -2.166 local terms energy: -528.301883 where: bonds (distance) C4'-P energy: -89.738 bonds (distance) P-C4' energy: -100.578 flat angles C4'-P-C4' energy: -101.844 flat angles P-C4'-P energy: -75.389 tors. eta vs tors. theta energy: -160.752 Dist. restrs. and SS energy: 32.344 (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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1536.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.887082 (E_RNA) where: Base-Base interactions energy: -1098.122 where: short stacking energy: -447.386 Base-Backbone interact. energy: 0.492 local terms energy: -472.257050 where: bonds (distance) C4'-P energy: -74.120 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -157.282 Dist. restrs. and SS energy: 33.878 (S_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: 349 Temperature: 1.050000 Total energy: -1482.062749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.062749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.835159 (E_RNA) where: Base-Base interactions energy: -1053.187 where: short stacking energy: -448.434 Base-Backbone interact. energy: -1.346 local terms energy: -468.301581 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -80.992 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -71.282 tors. eta vs tors. theta energy: -142.357 Dist. restrs. and SS energy: 40.772 (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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1444.509307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.509307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.342164 (E_RNA) where: Base-Base interactions energy: -1037.006 where: short stacking energy: -417.561 Base-Backbone interact. energy: -2.582 local terms energy: -449.754560 where: bonds (distance) C4'-P energy: -89.677 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -86.173 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 44.833 (S_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: 349 Temperature: 1.150000 Total energy: -1390.146654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.146654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.380849 (E_RNA) where: Base-Base interactions energy: -973.617 where: short stacking energy: -414.729 Base-Backbone interact. energy: 2.461 local terms energy: -453.224738 where: bonds (distance) C4'-P energy: -72.306 bonds (distance) P-C4' energy: -75.571 flat angles C4'-P-C4' energy: -100.616 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -139.667 Dist. restrs. and SS energy: 34.234 (S_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: 349 Temperature: 1.200000 Total energy: -1306.779278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.779278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.277678 (E_RNA) where: Base-Base interactions energy: -903.082 where: short stacking energy: -378.137 Base-Backbone interact. energy: 1.036 local terms energy: -446.231700 where: bonds (distance) C4'-P energy: -78.007 bonds (distance) P-C4' energy: -74.380 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -136.692 Dist. restrs. and SS energy: 41.498 (S_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: 349 Temperature: 1.250000 Total energy: -1208.221486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.221486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.457917 (E_RNA) where: Base-Base interactions energy: -851.255 where: short stacking energy: -361.044 Base-Backbone interact. energy: 1.251 local terms energy: -400.454351 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -77.591 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -118.325 Dist. restrs. and SS energy: 42.236 (S_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: 349 Temperature: 1.300000 Total energy: -1099.685566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.685566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.639667 (E_RNA) where: Base-Base interactions energy: -788.633 where: short stacking energy: -330.045 Base-Backbone interact. energy: -0.806 local terms energy: -346.201102 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -112.203 Dist. restrs. and SS energy: 35.954 (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: 349 Temperature: 1.350000 Total energy: -1037.660956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.660956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.431008 (E_RNA) where: Base-Base interactions energy: -740.008 where: short stacking energy: -291.727 Base-Backbone interact. energy: 3.474 local terms energy: -344.896887 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -62.445 tors. eta vs tors. theta energy: -90.834 Dist. restrs. and SS energy: 43.770 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1639.873155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.873155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.421523 (E_RNA) where: Base-Base interactions energy: -1160.938 where: short stacking energy: -497.584 Base-Backbone interact. energy: -0.796 local terms energy: -507.687895 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -103.548 flat angles P-C4'-P energy: -76.405 tors. eta vs tors. theta energy: -158.038 Dist. restrs. and SS energy: 29.548 (S_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: 350 Temperature: 0.950000 Total energy: -1620.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.879910 (E_RNA) where: Base-Base interactions energy: -1155.054 where: short stacking energy: -478.605 Base-Backbone interact. energy: -0.658 local terms energy: -507.167630 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -90.336 flat angles C4'-P-C4' energy: -103.909 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -160.525 Dist. restrs. and SS energy: 42.030 (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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1550.039730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.039730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.750694 (E_RNA) where: Base-Base interactions energy: -1058.791 where: short stacking energy: -459.549 Base-Backbone interact. energy: -1.621 local terms energy: -524.338070 where: bonds (distance) C4'-P energy: -86.136 bonds (distance) P-C4' energy: -97.904 flat angles C4'-P-C4' energy: -103.677 flat angles P-C4'-P energy: -76.325 tors. eta vs tors. theta energy: -160.296 Dist. restrs. and SS energy: 34.711 (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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1465.692478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.692478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.535032 (E_RNA) where: Base-Base interactions energy: -1035.638 where: short stacking energy: -442.400 Base-Backbone interact. energy: -3.134 local terms energy: -467.763736 where: bonds (distance) C4'-P energy: -84.999 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -98.259 flat angles P-C4'-P energy: -62.404 tors. eta vs tors. theta energy: -143.245 Dist. restrs. and SS energy: 40.843 (S_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: 350 Temperature: 1.100000 Total energy: -1446.199771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.199771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.353161 (E_RNA) where: Base-Base interactions energy: -1012.528 where: short stacking energy: -428.813 Base-Backbone interact. energy: 2.149 local terms energy: -469.974224 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -86.178 flat angles C4'-P-C4' energy: -101.486 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -145.562 Dist. restrs. and SS energy: 34.153 (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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1382.972830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.972830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.217926 (E_RNA) where: Base-Base interactions energy: -1020.301 where: short stacking energy: -425.693 Base-Backbone interact. energy: -1.950 local terms energy: -413.967575 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -66.810 flat angles C4'-P-C4' energy: -85.229 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -133.399 Dist. restrs. and SS energy: 53.245 (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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1319.638379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.638379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.922705 (E_RNA) where: Base-Base interactions energy: -940.739 where: short stacking energy: -352.395 Base-Backbone interact. energy: -1.333 local terms energy: -414.850450 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -66.616 tors. eta vs tors. theta energy: -127.439 Dist. restrs. and SS energy: 37.284 (S_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: 350 Temperature: 1.250000 Total energy: -1204.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.663423 (E_RNA) where: Base-Base interactions energy: -842.023 where: short stacking energy: -345.946 Base-Backbone interact. energy: 2.927 local terms energy: -407.567060 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -79.607 flat angles C4'-P-C4' energy: -97.826 flat angles P-C4'-P energy: -53.090 tors. eta vs tors. theta energy: -106.447 Dist. restrs. and SS energy: 41.856 (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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1146.627195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.627195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.184943 (E_RNA) where: Base-Base interactions energy: -793.023 where: short stacking energy: -332.835 Base-Backbone interact. energy: -1.484 local terms energy: -390.677951 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -79.157 flat angles P-C4'-P energy: -66.087 tors. eta vs tors. theta energy: -106.429 Dist. restrs. and SS energy: 38.558 (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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1044.223100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.223100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.824734 (E_RNA) where: Base-Base interactions energy: -742.743 where: short stacking energy: -295.272 Base-Backbone interact. energy: -0.732 local terms energy: -338.349254 where: bonds (distance) C4'-P energy: -79.825 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -98.554 Dist. restrs. and SS energy: 37.602 (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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1644.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.390721 (E_RNA) where: Base-Base interactions energy: -1142.811 where: short stacking energy: -495.910 Base-Backbone interact. energy: 0.574 local terms energy: -535.153697 where: bonds (distance) C4'-P energy: -81.840 bonds (distance) P-C4' energy: -92.423 flat angles C4'-P-C4' energy: -111.364 flat angles P-C4'-P energy: -80.511 tors. eta vs tors. theta energy: -169.015 Dist. restrs. and SS energy: 32.965 (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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1591.113534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.113534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.432789 (E_RNA) where: Base-Base interactions energy: -1120.313 where: short stacking energy: -477.807 Base-Backbone interact. energy: -0.335 local terms energy: -514.784318 where: bonds (distance) C4'-P energy: -77.725 bonds (distance) P-C4' energy: -92.429 flat angles C4'-P-C4' energy: -110.019 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -161.380 Dist. restrs. and SS energy: 44.319 (S_DIST_RNA) chem. 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: -1553.245439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.358183 (E_RNA) where: Base-Base interactions energy: -1087.849 where: short stacking energy: -477.775 Base-Backbone interact. energy: -0.742 local terms energy: -493.767157 where: bonds (distance) C4'-P energy: -85.802 bonds (distance) P-C4' energy: -89.218 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -160.097 Dist. restrs. and SS energy: 29.113 (S_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: 351 Temperature: 1.050000 Total energy: -1461.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.531717 (E_RNA) where: Base-Base interactions energy: -1036.655 where: short stacking energy: -432.235 Base-Backbone interact. energy: -0.234 local terms energy: -456.641992 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -88.095 flat angles C4'-P-C4' energy: -87.882 flat angles P-C4'-P energy: -66.414 tors. eta vs tors. theta energy: -131.832 Dist. restrs. and SS energy: 31.637 (S_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: 351 Temperature: 1.100000 Total energy: -1427.981548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.981548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.984478 (E_RNA) where: Base-Base interactions energy: -1002.801 where: short stacking energy: -405.777 Base-Backbone interact. energy: -1.503 local terms energy: -465.680477 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -87.033 flat angles C4'-P-C4' energy: -97.763 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -137.597 Dist. restrs. and SS energy: 42.003 (S_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: 351 Temperature: 1.150000 Total energy: -1376.385073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.385073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.803728 (E_RNA) where: Base-Base interactions energy: -987.578 where: short stacking energy: -400.244 Base-Backbone interact. energy: -0.956 local terms energy: -434.269973 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -79.992 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -145.273 Dist. restrs. and SS energy: 46.419 (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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1344.163049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.163049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.944242 (E_RNA) where: Base-Base interactions energy: -944.900 where: short stacking energy: -378.027 Base-Backbone interact. energy: -2.041 local terms energy: -438.002961 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -131.841 Dist. restrs. and SS energy: 40.781 (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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1212.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.357607 (E_RNA) where: Base-Base interactions energy: -872.837 where: short stacking energy: -371.190 Base-Backbone interact. energy: -0.327 local terms energy: -383.194168 where: bonds (distance) C4'-P energy: -85.388 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -114.113 Dist. restrs. and SS energy: 44.303 (S_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: 351 Temperature: 1.300000 Total energy: -1090.991568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.991568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.100794 (E_RNA) where: Base-Base interactions energy: -789.949 where: short stacking energy: -326.659 Base-Backbone interact. energy: 4.816 local terms energy: -355.967348 where: bonds (distance) C4'-P energy: -79.518 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -74.487 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: 50.109 (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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1076.326633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.326633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.896963 (E_RNA) where: Base-Base interactions energy: -766.645 where: short stacking energy: -311.611 Base-Backbone interact. energy: 2.217 local terms energy: -343.468338 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: 31.570 (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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1646.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.685271 (E_RNA) where: Base-Base interactions energy: -1140.403 where: short stacking energy: -493.046 Base-Backbone interact. energy: 0.440 local terms energy: -535.722345 where: bonds (distance) C4'-P energy: -93.321 bonds (distance) P-C4' energy: -91.927 flat angles C4'-P-C4' energy: -113.459 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -168.157 Dist. restrs. and SS energy: 29.435 (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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1590.068799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.068799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.118027 (E_RNA) where: Base-Base interactions energy: -1107.670 where: short stacking energy: -474.351 Base-Backbone interact. energy: -0.757 local terms energy: -520.691676 where: bonds (distance) C4'-P energy: -90.580 bonds (distance) P-C4' energy: -91.694 flat angles C4'-P-C4' energy: -102.912 flat angles P-C4'-P energy: -75.159 tors. eta vs tors. theta energy: -160.348 Dist. restrs. and SS energy: 39.049 (S_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: 352 Temperature: 1.000000 Total energy: -1502.933674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.933674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.720289 (E_RNA) where: Base-Base interactions energy: -1075.316 where: short stacking energy: -425.682 Base-Backbone interact. energy: -0.175 local terms energy: -466.229712 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -85.272 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -142.252 Dist. restrs. and SS energy: 38.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1495.212389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.212389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.294351 (E_RNA) where: Base-Base interactions energy: -1042.520 where: short stacking energy: -449.105 Base-Backbone interact. energy: -1.163 local terms energy: -484.611649 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -157.964 Dist. restrs. and SS energy: 33.082 (S_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: 352 Temperature: 1.100000 Total energy: -1428.292725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.292725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.234703 (E_RNA) where: Base-Base interactions energy: -998.664 where: short stacking energy: -416.177 Base-Backbone interact. energy: -2.753 local terms energy: -463.817607 where: bonds (distance) C4'-P energy: -81.782 bonds (distance) P-C4' energy: -83.470 flat angles C4'-P-C4' energy: -85.928 flat angles P-C4'-P energy: -72.457 tors. eta vs tors. theta energy: -140.181 Dist. restrs. and SS energy: 36.942 (S_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: 352 Temperature: 1.150000 Total energy: -1342.055979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.055979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.813572 (E_RNA) where: Base-Base interactions energy: -943.954 where: short stacking energy: -379.920 Base-Backbone interact. energy: -1.803 local terms energy: -441.057150 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -80.908 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -134.423 Dist. restrs. and SS energy: 44.758 (S_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: -1331.778522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.778522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.102429 (E_RNA) where: Base-Base interactions energy: -935.298 where: short stacking energy: -386.081 Base-Backbone interact. energy: -1.936 local terms energy: -430.868311 where: bonds (distance) C4'-P energy: -72.365 bonds (distance) P-C4' energy: -73.931 flat angles C4'-P-C4' energy: -90.872 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -129.750 Dist. restrs. and SS energy: 36.324 (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: 352 Temperature: 1.250000 Total energy: -1202.269236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.269236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.976583 (E_RNA) where: Base-Base interactions energy: -820.978 where: short stacking energy: -339.123 Base-Backbone interact. energy: -1.005 local terms energy: -420.993544 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -87.388 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -114.408 Dist. restrs. and SS energy: 40.707 (S_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: 352 Temperature: 1.300000 Total energy: -1109.484155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.484155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.335333 (E_RNA) where: Base-Base interactions energy: -763.614 where: short stacking energy: -309.611 Base-Backbone interact. energy: 1.729 local terms energy: -390.449568 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -109.415 Dist. restrs. and SS energy: 42.851 (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: 352 Temperature: 1.350000 Total energy: -1080.961296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.961296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.304065 (E_RNA) where: Base-Base interactions energy: -781.773 where: short stacking energy: -331.909 Base-Backbone interact. energy: -1.522 local terms energy: -349.009378 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -77.389 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -98.064 Dist. restrs. and SS energy: 51.343 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1631.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.366137 (E_RNA) where: Base-Base interactions energy: -1135.648 where: short stacking energy: -495.495 Base-Backbone interact. energy: 0.396 local terms energy: -525.113388 where: bonds (distance) C4'-P energy: -90.562 bonds (distance) P-C4' energy: -85.821 flat angles C4'-P-C4' energy: -111.796 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -171.162 Dist. restrs. and SS energy: 29.254 (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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1606.234331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.234331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.405686 (E_RNA) where: Base-Base interactions energy: -1127.517 where: short stacking energy: -464.373 Base-Backbone interact. energy: -1.222 local terms energy: -519.666856 where: bonds (distance) C4'-P energy: -90.354 bonds (distance) P-C4' energy: -87.332 flat angles C4'-P-C4' energy: -102.535 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -157.275 Dist. restrs. and SS energy: 42.171 (S_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: 353 Temperature: 1.000000 Total energy: -1497.197308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.197308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.614511 (E_RNA) where: Base-Base interactions energy: -1065.519 where: short stacking energy: -442.609 Base-Backbone interact. energy: 2.814 local terms energy: -467.910251 where: bonds (distance) C4'-P energy: -72.662 bonds (distance) P-C4' energy: -82.397 flat angles C4'-P-C4' energy: -99.953 flat angles P-C4'-P energy: -68.644 tors. eta vs tors. theta energy: -144.253 Dist. restrs. and SS energy: 33.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1498.091778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.091778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.654093 (E_RNA) where: Base-Base interactions energy: -1053.091 where: short stacking energy: -460.555 Base-Backbone interact. energy: -3.153 local terms energy: -472.410669 where: bonds (distance) C4'-P energy: -78.101 bonds (distance) P-C4' energy: -69.735 flat angles C4'-P-C4' energy: -110.230 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -155.797 Dist. restrs. and SS energy: 30.562 (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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1448.556054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.556054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.788462 (E_RNA) where: Base-Base interactions energy: -1035.444 where: short stacking energy: -423.635 Base-Backbone interact. energy: 2.671 local terms energy: -455.015213 where: bonds (distance) C4'-P energy: -79.964 bonds (distance) P-C4' energy: -70.275 flat angles C4'-P-C4' energy: -104.189 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -142.514 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: 353 Temperature: 1.150000 Total energy: -1352.250934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.250934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.879554 (E_RNA) where: Base-Base interactions energy: -962.205 where: short stacking energy: -404.725 Base-Backbone interact. energy: 1.837 local terms energy: -439.510862 where: bonds (distance) C4'-P energy: -86.137 bonds (distance) P-C4' energy: -81.463 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -131.545 Dist. restrs. and SS energy: 47.629 (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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1356.641146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.641146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.213395 (E_RNA) where: Base-Base interactions energy: -948.530 where: short stacking energy: -406.132 Base-Backbone interact. energy: -0.783 local terms energy: -446.900706 where: bonds (distance) C4'-P energy: -93.347 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -91.392 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -142.073 Dist. restrs. and SS energy: 39.572 (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: 353 Temperature: 1.250000 Total energy: -1226.222288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.222288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.014232 (E_RNA) where: Base-Base interactions energy: -852.877 where: short stacking energy: -368.305 Base-Backbone interact. energy: -0.502 local terms energy: -414.635018 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -79.157 flat angles C4'-P-C4' energy: -91.444 flat angles P-C4'-P energy: -65.134 tors. eta vs tors. theta energy: -109.129 Dist. restrs. and SS energy: 41.792 (S_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: 353 Temperature: 1.300000 Total energy: -1124.768988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.768988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.234866 (E_RNA) where: Base-Base interactions energy: -787.648 where: short stacking energy: -333.291 Base-Backbone interact. energy: -1.446 local terms energy: -371.140394 where: bonds (distance) C4'-P energy: -75.559 bonds (distance) P-C4' energy: -72.674 flat angles C4'-P-C4' energy: -83.584 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -100.538 Dist. restrs. and SS energy: 35.466 (S_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: 353 Temperature: 1.350000 Total energy: -1094.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.444366 (E_RNA) where: Base-Base interactions energy: -769.008 where: short stacking energy: -334.569 Base-Backbone interact. energy: -1.128 local terms energy: -375.308303 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -81.049 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -106.680 Dist. restrs. and SS energy: 50.574 (S_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: -1630.253385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.253385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.027930 (E_RNA) where: Base-Base interactions energy: -1134.432 where: short stacking energy: -471.073 Base-Backbone interact. energy: -2.806 local terms energy: -522.790009 where: bonds (distance) C4'-P energy: -81.678 bonds (distance) P-C4' energy: -96.718 flat angles C4'-P-C4' energy: -98.202 flat angles P-C4'-P energy: -78.437 tors. eta vs tors. theta energy: -167.756 Dist. restrs. and SS energy: 29.775 (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: 354 Temperature: 0.950000 Total energy: -1598.018934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.018934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.560326 (E_RNA) where: Base-Base interactions energy: -1141.310 where: short stacking energy: -478.830 Base-Backbone interact. energy: -1.609 local terms energy: -497.640759 where: bonds (distance) C4'-P energy: -81.000 bonds (distance) P-C4' energy: -75.127 flat angles C4'-P-C4' energy: -99.565 flat angles P-C4'-P energy: -81.142 tors. eta vs tors. theta energy: -160.806 Dist. restrs. and SS energy: 42.541 (S_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: 354 Temperature: 1.000000 Total energy: -1502.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.115881 (E_RNA) where: Base-Base interactions energy: -1064.283 where: short stacking energy: -458.452 Base-Backbone interact. energy: -0.005 local terms energy: -475.827961 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -82.389 flat angles C4'-P-C4' energy: -100.652 flat angles P-C4'-P energy: -60.762 tors. eta vs tors. theta energy: -146.843 Dist. restrs. and SS energy: 37.501 (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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1486.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.392478 (E_RNA) where: Base-Base interactions energy: -1063.064 where: short stacking energy: -466.410 Base-Backbone interact. energy: -2.587 local terms energy: -452.741608 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -97.846 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -154.795 Dist. restrs. and SS energy: 31.994 (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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1432.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.588461 (E_RNA) where: Base-Base interactions energy: -1009.132 where: short stacking energy: -435.784 Base-Backbone interact. energy: 0.304 local terms energy: -463.760126 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -93.775 flat angles C4'-P-C4' energy: -102.900 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -145.619 Dist. restrs. and SS energy: 40.405 (S_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: 354 Temperature: 1.150000 Total energy: -1335.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.127535 (E_RNA) where: Base-Base interactions energy: -945.713 where: short stacking energy: -397.896 Base-Backbone interact. energy: -0.126 local terms energy: -432.288909 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -65.978 flat angles C4'-P-C4' energy: -89.777 flat angles P-C4'-P energy: -56.343 tors. eta vs tors. theta energy: -139.342 Dist. restrs. and SS energy: 42.862 (S_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: 354 Temperature: 1.200000 Total energy: -1276.606086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.606086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.662993 (E_RNA) where: Base-Base interactions energy: -896.471 where: short stacking energy: -368.676 Base-Backbone interact. energy: 1.237 local terms energy: -417.428858 where: bonds (distance) C4'-P energy: -75.835 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -89.169 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -124.624 Dist. restrs. and SS energy: 36.057 (S_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: 354 Temperature: 1.250000 Total energy: -1233.031960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.031960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.551319 (E_RNA) where: Base-Base interactions energy: -879.349 where: short stacking energy: -353.370 Base-Backbone interact. energy: 2.278 local terms energy: -392.480590 where: bonds (distance) C4'-P energy: -71.142 bonds (distance) P-C4' energy: -78.061 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -110.409 Dist. restrs. and SS energy: 36.519 (S_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: 354 Temperature: 1.300000 Total energy: -1110.955215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.955215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.133138 (E_RNA) where: Base-Base interactions energy: -785.485 where: short stacking energy: -342.943 Base-Backbone interact. energy: -1.307 local terms energy: -381.341001 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -93.884 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 57.178 (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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1135.681663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.681663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.857126 (E_RNA) where: Base-Base interactions energy: -782.662 where: short stacking energy: -343.575 Base-Backbone interact. energy: 0.009 local terms energy: -390.203876 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -93.031 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -119.776 Dist. restrs. and SS energy: 37.175 (S_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: -1645.904114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.904114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.665377 (E_RNA) where: Base-Base interactions energy: -1147.787 where: short stacking energy: -477.454 Base-Backbone interact. energy: -0.897 local terms energy: -526.981206 where: bonds (distance) C4'-P energy: -99.357 bonds (distance) P-C4' energy: -89.765 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -67.758 tors. eta vs tors. theta energy: -164.034 Dist. restrs. and SS energy: 29.761 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1596.422269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.422269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.239717 (E_RNA) where: Base-Base interactions energy: -1138.232 where: short stacking energy: -490.929 Base-Backbone interact. energy: -2.149 local terms energy: -496.859165 where: bonds (distance) C4'-P energy: -83.354 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -100.044 flat angles P-C4'-P energy: -73.925 tors. eta vs tors. theta energy: -161.149 Dist. restrs. and SS energy: 40.817 (S_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: 355 Temperature: 1.000000 Total energy: -1490.498451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.465067 (E_RNA) where: Base-Base interactions energy: -1079.710 where: short stacking energy: -442.899 Base-Backbone interact. energy: 1.143 local terms energy: -445.897835 where: bonds (distance) C4'-P energy: -76.497 bonds (distance) P-C4' energy: -85.072 flat angles C4'-P-C4' energy: -86.825 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -137.205 Dist. restrs. and SS energy: 33.967 (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: 355 Temperature: 1.050000 Total energy: -1482.826148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.826148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.420394 (E_RNA) where: Base-Base interactions energy: -1048.634 where: short stacking energy: -447.260 Base-Backbone interact. energy: -1.076 local terms energy: -462.709777 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -96.825 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -150.016 Dist. restrs. and SS energy: 29.594 (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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1428.157915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.157915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.882300 (E_RNA) where: Base-Base interactions energy: -1008.714 where: short stacking energy: -420.769 Base-Backbone interact. energy: -0.418 local terms energy: -458.750171 where: bonds (distance) C4'-P energy: -83.205 bonds (distance) P-C4' energy: -75.031 flat angles C4'-P-C4' energy: -89.338 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -145.556 Dist. restrs. and SS energy: 39.724 (S_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: 355 Temperature: 1.150000 Total energy: -1337.888647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.888647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.209981 (E_RNA) where: Base-Base interactions energy: -962.810 where: short stacking energy: -403.098 Base-Backbone interact. energy: 0.126 local terms energy: -421.525979 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -92.910 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -132.530 Dist. restrs. and SS energy: 46.321 (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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1273.701898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.611216 (E_RNA) where: Base-Base interactions energy: -889.489 where: short stacking energy: -376.369 Base-Backbone interact. energy: 0.333 local terms energy: -426.455895 where: bonds (distance) C4'-P energy: -81.645 bonds (distance) P-C4' energy: -80.694 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -116.747 Dist. restrs. and SS energy: 41.909 (S_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: 355 Temperature: 1.250000 Total energy: -1194.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.677344 (E_RNA) where: Base-Base interactions energy: -841.097 where: short stacking energy: -332.964 Base-Backbone interact. energy: 0.595 local terms energy: -400.175433 where: bonds (distance) C4'-P energy: -69.432 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -91.801 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -107.446 Dist. restrs. and SS energy: 45.749 (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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1121.187076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.187076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.967943 (E_RNA) where: Base-Base interactions energy: -777.940 where: short stacking energy: -314.105 Base-Backbone interact. energy: -2.902 local terms energy: -392.126593 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -79.826 flat angles C4'-P-C4' energy: -90.655 flat angles P-C4'-P energy: -63.960 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: 51.781 (S_DIST_RNA) chem. 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: -1155.208993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.208993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.968266 (E_RNA) where: Base-Base interactions energy: -789.584 where: short stacking energy: -327.790 Base-Backbone interact. energy: -0.329 local terms energy: -404.055692 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -81.760 flat angles C4'-P-C4' energy: -76.147 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -124.199 Dist. restrs. and SS energy: 38.759 (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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1646.551239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.661548 (E_RNA) where: Base-Base interactions energy: -1161.527 where: short stacking energy: -484.967 Base-Backbone interact. energy: -0.944 local terms energy: -514.191085 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -108.735 flat angles P-C4'-P energy: -72.308 tors. eta vs tors. theta energy: -168.135 Dist. restrs. and SS energy: 30.110 (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: 356 Temperature: 0.950000 Total energy: -1584.807241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.807241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.687819 (E_RNA) where: Base-Base interactions energy: -1132.871 where: short stacking energy: -484.321 Base-Backbone interact. energy: -0.849 local terms energy: -492.967881 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -100.816 flat angles P-C4'-P energy: -74.495 tors. eta vs tors. theta energy: -158.731 Dist. restrs. and SS energy: 41.881 (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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1538.204226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.204226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.723530 (E_RNA) where: Base-Base interactions energy: -1086.227 where: short stacking energy: -449.962 Base-Backbone interact. energy: 0.964 local terms energy: -481.460346 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -87.359 flat angles C4'-P-C4' energy: -96.470 flat angles P-C4'-P energy: -60.018 tors. eta vs tors. theta energy: -146.999 Dist. restrs. and SS energy: 28.519 (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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1476.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.003587 (E_RNA) where: Base-Base interactions energy: -1055.251 where: short stacking energy: -437.322 Base-Backbone interact. energy: -1.289 local terms energy: -454.463148 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -94.808 flat angles P-C4'-P energy: -66.096 tors. eta vs tors. theta energy: -144.425 Dist. restrs. and SS energy: 34.032 (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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1436.193668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.235239 (E_RNA) where: Base-Base interactions energy: -1035.178 where: short stacking energy: -429.115 Base-Backbone interact. energy: -1.460 local terms energy: -438.596853 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -93.187 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -137.345 Dist. restrs. and SS energy: 39.042 (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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1381.471509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.471509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.364168 (E_RNA) where: Base-Base interactions energy: -982.078 where: short stacking energy: -413.929 Base-Backbone interact. energy: 2.346 local terms energy: -447.632029 where: bonds (distance) C4'-P energy: -78.446 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -143.864 Dist. restrs. and SS energy: 45.893 (S_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: 356 Temperature: 1.200000 Total energy: -1270.004907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.004907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.240769 (E_RNA) where: Base-Base interactions energy: -884.040 where: short stacking energy: -367.317 Base-Backbone interact. energy: 1.330 local terms energy: -415.530053 where: bonds (distance) C4'-P energy: -71.092 bonds (distance) P-C4' energy: -83.789 flat angles C4'-P-C4' energy: -88.088 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -120.170 Dist. restrs. and SS energy: 28.236 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1206.067627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.067627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.839185 (E_RNA) where: Base-Base interactions energy: -837.129 where: short stacking energy: -331.862 Base-Backbone interact. energy: -0.884 local terms energy: -400.826504 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -84.240 flat angles C4'-P-C4' energy: -83.510 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 32.772 (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: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1176.523591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.523591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.873458 (E_RNA) where: Base-Base interactions energy: -852.788 where: short stacking energy: -339.491 Base-Backbone interact. energy: 4.556 local terms energy: -378.641404 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -89.505 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -110.234 Dist. restrs. and SS energy: 50.350 (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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1158.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.334580 (E_RNA) where: Base-Base interactions energy: -813.582 where: short stacking energy: -329.878 Base-Backbone interact. energy: -1.743 local terms energy: -378.009961 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -51.889 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 34.462 (S_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: -1643.074785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.074785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.147937 (E_RNA) where: Base-Base interactions energy: -1127.709 where: short stacking energy: -484.626 Base-Backbone interact. energy: -1.702 local terms energy: -542.736657 where: bonds (distance) C4'-P energy: -99.378 bonds (distance) P-C4' energy: -96.755 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -169.147 Dist. restrs. and SS energy: 29.073 (S_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: -1617.515151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.515151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.644699 (E_RNA) where: Base-Base interactions energy: -1135.749 where: short stacking energy: -484.062 Base-Backbone interact. energy: -0.084 local terms energy: -525.811115 where: bonds (distance) C4'-P energy: -93.500 bonds (distance) P-C4' energy: -88.283 flat angles C4'-P-C4' energy: -106.466 flat angles P-C4'-P energy: -70.179 tors. eta vs tors. theta energy: -167.383 Dist. restrs. and SS energy: 44.130 (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: 357 Temperature: 1.000000 Total energy: -1537.436952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.436952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.942967 (E_RNA) where: Base-Base interactions energy: -1059.781 where: short stacking energy: -473.448 Base-Backbone interact. energy: -0.110 local terms energy: -509.051641 where: bonds (distance) C4'-P energy: -95.973 bonds (distance) P-C4' energy: -79.603 flat angles C4'-P-C4' energy: -104.210 flat angles P-C4'-P energy: -74.922 tors. eta vs tors. theta energy: -154.343 Dist. restrs. and SS energy: 31.506 (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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1478.111905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.111905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.076449 (E_RNA) where: Base-Base interactions energy: -1039.160 where: short stacking energy: -427.802 Base-Backbone interact. energy: -1.692 local terms energy: -477.224615 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -92.995 flat angles P-C4'-P energy: -69.471 tors. eta vs tors. theta energy: -143.775 Dist. restrs. and SS energy: 39.965 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1405.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.981622 (E_RNA) where: Base-Base interactions energy: -1021.805 where: short stacking energy: -414.608 Base-Backbone interact. energy: -1.174 local terms energy: -421.003279 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -78.307 flat angles C4'-P-C4' energy: -85.366 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -135.167 Dist. restrs. and SS energy: 38.579 (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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1374.904571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.904571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.904618 (E_RNA) where: Base-Base interactions energy: -992.635 where: short stacking energy: -391.819 Base-Backbone interact. energy: -1.612 local terms energy: -427.657473 where: bonds (distance) C4'-P energy: -73.616 bonds (distance) P-C4' energy: -87.116 flat angles C4'-P-C4' energy: -80.583 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -132.090 Dist. restrs. and SS energy: 47.000 (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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1290.760559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.760559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.688693 (E_RNA) where: Base-Base interactions energy: -932.754 where: short stacking energy: -381.826 Base-Backbone interact. energy: 4.735 local terms energy: -401.670556 where: bonds (distance) C4'-P energy: -70.215 bonds (distance) P-C4' energy: -85.063 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -124.157 Dist. restrs. and SS energy: 38.928 (S_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: 357 Temperature: 1.250000 Total energy: -1167.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.599663 (E_RNA) where: Base-Base interactions energy: -837.558 where: short stacking energy: -320.595 Base-Backbone interact. energy: -0.601 local terms energy: -376.440360 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -84.684 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -105.038 Dist. restrs. and SS energy: 46.871 (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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1188.029671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.029671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.980292 (E_RNA) where: Base-Base interactions energy: -818.108 where: short stacking energy: -350.919 Base-Backbone interact. energy: -1.010 local terms energy: -412.862057 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -86.605 flat angles C4'-P-C4' energy: -86.924 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -117.704 Dist. restrs. and SS energy: 43.951 (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: 357 Temperature: 1.350000 Total energy: -1111.371826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.371826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.556179 (E_RNA) where: Base-Base interactions energy: -793.956 where: short stacking energy: -317.788 Base-Backbone interact. energy: 3.046 local terms energy: -357.646077 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -106.666 Dist. restrs. and SS energy: 37.184 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1632.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.852218 (E_RNA) where: Base-Base interactions energy: -1142.567 where: short stacking energy: -480.147 Base-Backbone interact. energy: -2.340 local terms energy: -514.944890 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -91.910 flat angles C4'-P-C4' energy: -108.286 flat angles P-C4'-P energy: -72.146 tors. eta vs tors. theta energy: -161.129 Dist. restrs. and SS energy: 27.084 (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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1584.843747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.843747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.861676 (E_RNA) where: Base-Base interactions energy: -1120.953 where: short stacking energy: -467.625 Base-Backbone interact. energy: -2.891 local terms energy: -501.016889 where: bonds (distance) C4'-P energy: -91.991 bonds (distance) P-C4' energy: -88.783 flat angles C4'-P-C4' energy: -97.939 flat angles P-C4'-P energy: -67.177 tors. eta vs tors. theta energy: -155.128 Dist. restrs. and SS energy: 40.018 (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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1538.946356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.317742 (E_RNA) where: Base-Base interactions energy: -1091.772 where: short stacking energy: -465.924 Base-Backbone interact. energy: 3.677 local terms energy: -479.222252 where: bonds (distance) C4'-P energy: -74.460 bonds (distance) P-C4' energy: -80.489 flat angles C4'-P-C4' energy: -102.312 flat angles P-C4'-P energy: -70.763 tors. eta vs tors. theta energy: -151.198 Dist. restrs. and SS energy: 28.371 (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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1510.547229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.547229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.061490 (E_RNA) where: Base-Base interactions energy: -1051.062 where: short stacking energy: -427.609 Base-Backbone interact. energy: 0.036 local terms energy: -498.035125 where: bonds (distance) C4'-P energy: -94.140 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -67.851 tors. eta vs tors. theta energy: -147.515 Dist. restrs. and SS energy: 38.514 (S_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: 358 Temperature: 1.100000 Total energy: -1395.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.841746 (E_RNA) where: Base-Base interactions energy: -1003.282 where: short stacking energy: -428.751 Base-Backbone interact. energy: 0.318 local terms energy: -431.878089 where: bonds (distance) C4'-P energy: -78.872 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -96.185 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -138.957 Dist. restrs. and SS energy: 39.332 (S_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: 358 Temperature: 1.150000 Total energy: -1381.734158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.734158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.508005 (E_RNA) where: Base-Base interactions energy: -993.330 where: short stacking energy: -422.281 Base-Backbone interact. energy: -1.840 local terms energy: -432.337327 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -94.215 flat angles P-C4'-P energy: -66.651 tors. eta vs tors. theta energy: -134.623 Dist. restrs. and SS energy: 45.774 (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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1298.422193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.422193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.065141 (E_RNA) where: Base-Base interactions energy: -915.767 where: short stacking energy: -391.299 Base-Backbone interact. energy: 0.002 local terms energy: -417.300459 where: bonds (distance) C4'-P energy: -63.844 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -100.238 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -127.339 Dist. restrs. and SS energy: 34.643 (S_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: 358 Temperature: 1.250000 Total energy: -1152.297507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.297507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.602892 (E_RNA) where: Base-Base interactions energy: -803.035 where: short stacking energy: -334.527 Base-Backbone interact. energy: -0.917 local terms energy: -400.649989 where: bonds (distance) C4'-P energy: -78.708 bonds (distance) P-C4' energy: -75.973 flat angles C4'-P-C4' energy: -84.808 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -107.124 Dist. restrs. and SS energy: 52.305 (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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1191.583970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.583970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.248871 (E_RNA) where: Base-Base interactions energy: -826.328 where: short stacking energy: -339.198 Base-Backbone interact. energy: 1.911 local terms energy: -417.832094 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -89.972 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -104.895 Dist. restrs. and SS energy: 50.665 (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: 358 Temperature: 1.350000 Total energy: -1136.496358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.496358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.050087 (E_RNA) where: Base-Base interactions energy: -792.855 where: short stacking energy: -325.075 Base-Backbone interact. energy: 0.630 local terms energy: -390.824803 where: bonds (distance) C4'-P energy: -72.460 bonds (distance) P-C4' energy: -85.208 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -111.023 Dist. restrs. and SS energy: 46.554 (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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1634.169181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.169181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.814306 (E_RNA) where: Base-Base interactions energy: -1152.161 where: short stacking energy: -494.381 Base-Backbone interact. energy: -0.421 local terms energy: -513.232212 where: bonds (distance) C4'-P energy: -92.215 bonds (distance) P-C4' energy: -89.275 flat angles C4'-P-C4' energy: -105.035 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -162.640 Dist. restrs. and SS energy: 31.645 (S_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: 359 Temperature: 0.950000 Total energy: -1615.227780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.227780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.648528 (E_RNA) where: Base-Base interactions energy: -1138.539 where: short stacking energy: -484.223 Base-Backbone interact. energy: -0.848 local terms energy: -518.261317 where: bonds (distance) C4'-P energy: -91.290 bonds (distance) P-C4' energy: -90.152 flat angles C4'-P-C4' energy: -98.321 flat angles P-C4'-P energy: -73.881 tors. eta vs tors. theta energy: -164.618 Dist. restrs. and SS energy: 42.421 (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: 359 Temperature: 1.000000 Total energy: -1525.516820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.516820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.639914 (E_RNA) where: Base-Base interactions energy: -1059.911 where: short stacking energy: -462.368 Base-Backbone interact. energy: -1.738 local terms energy: -492.990270 where: bonds (distance) C4'-P energy: -82.184 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -106.533 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -156.065 Dist. restrs. and SS energy: 29.123 (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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1493.321901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.321901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.837128 (E_RNA) where: Base-Base interactions energy: -1043.745 where: short stacking energy: -440.847 Base-Backbone interact. energy: -0.492 local terms energy: -488.600083 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -91.022 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -68.746 tors. eta vs tors. theta energy: -144.569 Dist. restrs. and SS energy: 39.515 (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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1428.234183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.234183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.254510 (E_RNA) where: Base-Base interactions energy: -1023.773 where: short stacking energy: -417.682 Base-Backbone interact. energy: -1.223 local terms energy: -438.259237 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -64.598 tors. eta vs tors. theta energy: -141.909 Dist. restrs. and SS energy: 35.020 (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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1399.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.796068 (E_RNA) where: Base-Base interactions energy: -985.772 where: short stacking energy: -412.729 Base-Backbone interact. energy: -2.045 local terms energy: -456.978605 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -83.728 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -134.558 Dist. restrs. and SS energy: 45.374 (S_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: 359 Temperature: 1.200000 Total energy: -1289.607755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.607755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.986880 (E_RNA) where: Base-Base interactions energy: -908.885 where: short stacking energy: -400.685 Base-Backbone interact. energy: -0.348 local terms energy: -412.753412 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -87.600 flat angles C4'-P-C4' energy: -87.139 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -130.182 Dist. restrs. and SS energy: 32.379 (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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1251.881982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.881982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.948669 (E_RNA) where: Base-Base interactions energy: -886.365 where: short stacking energy: -370.891 Base-Backbone interact. energy: -1.795 local terms energy: -407.789364 where: bonds (distance) C4'-P energy: -72.137 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -89.503 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -118.812 Dist. restrs. and SS energy: 44.067 (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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1121.207960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.207960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.827209 (E_RNA) where: Base-Base interactions energy: -780.644 where: short stacking energy: -344.147 Base-Backbone interact. energy: 0.438 local terms energy: -387.621207 where: bonds (distance) C4'-P energy: -81.731 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -104.649 Dist. restrs. and SS energy: 46.619 (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: 359 Temperature: 1.350000 Total energy: -1119.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.097675 (E_RNA) where: Base-Base interactions energy: -813.143 where: short stacking energy: -312.895 Base-Backbone interact. energy: -0.414 local terms energy: -351.541394 where: bonds (distance) C4'-P energy: -65.130 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -87.119 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -102.514 Dist. restrs. and SS energy: 45.514 (S_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: -1640.439738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.439738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.817845 (E_RNA) where: Base-Base interactions energy: -1143.541 where: short stacking energy: -474.128 Base-Backbone interact. energy: -0.860 local terms energy: -531.416784 where: bonds (distance) C4'-P energy: -86.786 bonds (distance) P-C4' energy: -101.228 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -76.449 tors. eta vs tors. theta energy: -160.160 Dist. restrs. and SS energy: 35.378 (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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1623.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.721568 (E_RNA) where: Base-Base interactions energy: -1137.705 where: short stacking energy: -488.882 Base-Backbone interact. energy: -0.267 local terms energy: -526.749325 where: bonds (distance) C4'-P energy: -96.695 bonds (distance) P-C4' energy: -94.461 flat angles C4'-P-C4' energy: -99.349 flat angles P-C4'-P energy: -73.387 tors. eta vs tors. theta energy: -162.857 Dist. restrs. and SS energy: 41.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1554.159190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.159190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.962973 (E_RNA) where: Base-Base interactions energy: -1106.211 where: short stacking energy: -468.607 Base-Backbone interact. energy: -0.881 local terms energy: -479.871056 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -91.730 flat angles C4'-P-C4' energy: -99.975 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -155.270 Dist. restrs. and SS energy: 32.804 (S_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: 360 Temperature: 1.050000 Total energy: -1493.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.259885 (E_RNA) where: Base-Base interactions energy: -1052.115 where: short stacking energy: -430.087 Base-Backbone interact. energy: 0.537 local terms energy: -481.681289 where: bonds (distance) C4'-P energy: -84.141 bonds (distance) P-C4' energy: -80.426 flat angles C4'-P-C4' energy: -102.280 flat angles P-C4'-P energy: -73.329 tors. eta vs tors. theta energy: -141.506 Dist. restrs. and SS energy: 39.561 (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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1438.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.108494 (E_RNA) where: Base-Base interactions energy: -1014.208 where: short stacking energy: -428.618 Base-Backbone interact. energy: -1.883 local terms energy: -456.017401 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -64.709 tors. eta vs tors. theta energy: -138.897 Dist. restrs. and SS energy: 33.642 (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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1390.239766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.239766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.471170 (E_RNA) where: Base-Base interactions energy: -1002.454 where: short stacking energy: -423.048 Base-Backbone interact. energy: -0.912 local terms energy: -437.105023 where: bonds (distance) C4'-P energy: -86.033 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -90.102 flat angles P-C4'-P energy: -64.930 tors. eta vs tors. theta energy: -130.102 Dist. restrs. and SS energy: 50.231 (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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1326.751914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.751914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.637465 (E_RNA) where: Base-Base interactions energy: -931.734 where: short stacking energy: -381.055 Base-Backbone interact. energy: -0.960 local terms energy: -437.943432 where: bonds (distance) C4'-P energy: -85.357 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -101.208 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -131.540 Dist. restrs. and SS energy: 43.886 (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: 360 Temperature: 1.250000 Total energy: -1249.109845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.109845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.766986 (E_RNA) where: Base-Base interactions energy: -901.521 where: short stacking energy: -352.113 Base-Backbone interact. energy: 2.238 local terms energy: -393.484219 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -55.369 tors. eta vs tors. theta energy: -117.109 Dist. restrs. and SS energy: 43.657 (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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1152.344200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.344200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.030002 (E_RNA) where: Base-Base interactions energy: -825.848 where: short stacking energy: -347.608 Base-Backbone interact. energy: 2.126 local terms energy: -382.308179 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -66.622 flat angles C4'-P-C4' energy: -90.529 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -110.526 Dist. restrs. and SS energy: 53.686 (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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1181.327083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.327083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.924999 (E_RNA) where: Base-Base interactions energy: -844.361 where: short stacking energy: -345.801 Base-Backbone interact. energy: 2.839 local terms energy: -374.403346 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -79.135 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -113.375 Dist. restrs. and SS energy: 34.598 (S_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: -1637.181841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.181841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.152074 (E_RNA) where: Base-Base interactions energy: -1147.359 where: short stacking energy: -473.441 Base-Backbone interact. energy: -0.980 local terms energy: -520.812835 where: bonds (distance) C4'-P energy: -86.015 bonds (distance) P-C4' energy: -88.541 flat angles C4'-P-C4' energy: -107.662 flat angles P-C4'-P energy: -80.014 tors. eta vs tors. theta energy: -158.580 Dist. restrs. and SS energy: 31.970 (S_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: 361 Temperature: 0.950000 Total energy: -1600.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.593878 (E_RNA) where: Base-Base interactions energy: -1141.618 where: short stacking energy: -488.285 Base-Backbone interact. energy: 1.404 local terms energy: -504.379998 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -165.209 Dist. restrs. and SS energy: 43.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1537.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.854518 (E_RNA) where: Base-Base interactions energy: -1058.800 where: short stacking energy: -442.382 Base-Backbone interact. energy: -0.789 local terms energy: -508.265658 where: bonds (distance) C4'-P energy: -89.575 bonds (distance) P-C4' energy: -86.571 flat angles C4'-P-C4' energy: -103.804 flat angles P-C4'-P energy: -77.997 tors. eta vs tors. theta energy: -150.318 Dist. restrs. and SS energy: 30.014 (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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1486.083850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.083850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.425194 (E_RNA) where: Base-Base interactions energy: -1059.012 where: short stacking energy: -419.811 Base-Backbone interact. energy: 2.502 local terms energy: -467.915052 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -88.083 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -145.165 Dist. restrs. and SS energy: 38.341 (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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1444.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.066421 (E_RNA) where: Base-Base interactions energy: -1025.074 where: short stacking energy: -401.559 Base-Backbone interact. energy: 0.145 local terms energy: -454.137688 where: bonds (distance) C4'-P energy: -78.651 bonds (distance) P-C4' energy: -81.170 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -133.651 Dist. restrs. and SS energy: 35.032 (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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1380.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.652061 (E_RNA) where: Base-Base interactions energy: -979.512 where: short stacking energy: -412.621 Base-Backbone interact. energy: -0.171 local terms energy: -444.968871 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -144.916 Dist. restrs. and SS energy: 43.675 (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: 361 Temperature: 1.200000 Total energy: -1290.865370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.865370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.874487 (E_RNA) where: Base-Base interactions energy: -886.411 where: short stacking energy: -387.355 Base-Backbone interact. energy: -2.513 local terms energy: -440.950024 where: bonds (distance) C4'-P energy: -85.535 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -68.035 tors. eta vs tors. theta energy: -130.652 Dist. restrs. and SS energy: 39.009 (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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1222.540151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.540151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.150859 (E_RNA) where: Base-Base interactions energy: -888.345 where: short stacking energy: -352.181 Base-Backbone interact. energy: 0.951 local terms energy: -366.757580 where: bonds (distance) C4'-P energy: -59.234 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -78.830 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -118.923 Dist. restrs. and SS energy: 31.611 (S_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: 361 Temperature: 1.300000 Total energy: -1139.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.338277 (E_RNA) where: Base-Base interactions energy: -827.992 where: short stacking energy: -334.621 Base-Backbone interact. energy: 1.674 local terms energy: -368.020128 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -102.396 Dist. restrs. and SS energy: 55.252 (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: 361 Temperature: 1.350000 Total energy: -1133.611222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.611222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.244287 (E_RNA) where: Base-Base interactions energy: -788.033 where: short stacking energy: -318.824 Base-Backbone interact. energy: -1.249 local terms energy: -386.961991 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -82.147 flat angles P-C4'-P energy: -65.631 tors. eta vs tors. theta energy: -106.379 Dist. restrs. and SS energy: 42.633 (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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1652.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.181650 (E_RNA) where: Base-Base interactions energy: -1158.327 where: short stacking energy: -489.774 Base-Backbone interact. energy: -0.495 local terms energy: -522.359306 where: bonds (distance) C4'-P energy: -99.939 bonds (distance) P-C4' energy: -75.818 flat angles C4'-P-C4' energy: -111.052 flat angles P-C4'-P energy: -76.344 tors. eta vs tors. theta energy: -159.206 Dist. restrs. and SS energy: 28.587 (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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1603.527416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.527416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.496533 (E_RNA) where: Base-Base interactions energy: -1124.823 where: short stacking energy: -482.257 Base-Backbone interact. energy: -0.959 local terms energy: -521.714658 where: bonds (distance) C4'-P energy: -88.050 bonds (distance) P-C4' energy: -93.948 flat angles C4'-P-C4' energy: -104.864 flat angles P-C4'-P energy: -71.570 tors. eta vs tors. theta energy: -163.284 Dist. restrs. and SS energy: 43.969 (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: 362 Temperature: 1.000000 Total energy: -1534.302109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.302109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.848139 (E_RNA) where: Base-Base interactions energy: -1085.220 where: short stacking energy: -441.772 Base-Backbone interact. energy: -1.043 local terms energy: -480.585459 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -104.785 flat angles P-C4'-P energy: -65.455 tors. eta vs tors. theta energy: -144.696 Dist. restrs. and SS energy: 32.546 (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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1481.159283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.159283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.929898 (E_RNA) where: Base-Base interactions energy: -1039.482 where: short stacking energy: -410.196 Base-Backbone interact. energy: -0.831 local terms energy: -475.617333 where: bonds (distance) C4'-P energy: -80.035 bonds (distance) P-C4' energy: -89.835 flat angles C4'-P-C4' energy: -93.259 flat angles P-C4'-P energy: -72.094 tors. eta vs tors. theta energy: -140.395 Dist. restrs. and SS energy: 34.771 (S_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: 362 Temperature: 1.100000 Total energy: -1452.867995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.867995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.469890 (E_RNA) where: Base-Base interactions energy: -1035.854 where: short stacking energy: -422.924 Base-Backbone interact. energy: 0.606 local terms energy: -456.222197 where: bonds (distance) C4'-P energy: -79.991 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -77.210 tors. eta vs tors. theta energy: -145.661 Dist. restrs. and SS energy: 38.602 (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: 362 Temperature: 1.150000 Total energy: -1375.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.640498 (E_RNA) where: Base-Base interactions energy: -998.450 where: short stacking energy: -424.788 Base-Backbone interact. energy: -1.399 local terms energy: -417.791848 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -66.291 flat angles C4'-P-C4' energy: -89.874 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -140.237 Dist. restrs. and SS energy: 42.603 (S_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: 362 Temperature: 1.200000 Total energy: -1254.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.983328 (E_RNA) where: Base-Base interactions energy: -895.181 where: short stacking energy: -355.953 Base-Backbone interact. energy: 4.704 local terms energy: -396.506072 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -81.698 flat angles P-C4'-P energy: -58.180 tors. eta vs tors. theta energy: -119.559 Dist. restrs. and SS energy: 32.634 (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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1256.090203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.090203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.121624 (E_RNA) where: Base-Base interactions energy: -879.385 where: short stacking energy: -371.482 Base-Backbone interact. energy: -1.859 local terms energy: -420.877499 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -78.809 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -131.966 Dist. restrs. and SS energy: 46.031 (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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1128.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.053411 (E_RNA) where: Base-Base interactions energy: -826.936 where: short stacking energy: -322.946 Base-Backbone interact. energy: 2.145 local terms energy: -356.262026 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -98.740 Dist. restrs. and SS energy: 52.800 (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: 362 Temperature: 1.350000 Total energy: -1156.024128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.024128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.976167 (E_RNA) where: Base-Base interactions energy: -795.454 where: short stacking energy: -328.314 Base-Backbone interact. energy: -0.266 local terms energy: -400.255959 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -86.419 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -113.535 Dist. restrs. and SS energy: 39.952 (S_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: -1631.767165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.427100 (E_RNA) where: Base-Base interactions energy: -1157.725 where: short stacking energy: -484.827 Base-Backbone interact. energy: -1.958 local terms energy: -506.743866 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -87.298 flat angles C4'-P-C4' energy: -111.297 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -159.629 Dist. restrs. and SS energy: 34.660 (S_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: 363 Temperature: 0.950000 Total energy: -1597.350150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.350150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.337142 (E_RNA) where: Base-Base interactions energy: -1119.888 where: short stacking energy: -479.980 Base-Backbone interact. energy: -0.860 local terms energy: -518.589541 where: bonds (distance) C4'-P energy: -84.236 bonds (distance) P-C4' energy: -92.907 flat angles C4'-P-C4' energy: -104.839 flat angles P-C4'-P energy: -75.491 tors. eta vs tors. theta energy: -161.116 Dist. restrs. and SS energy: 41.987 (S_DIST_RNA) chem. 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: -1522.921305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.921305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.097458 (E_RNA) where: Base-Base interactions energy: -1073.915 where: short stacking energy: -450.676 Base-Backbone interact. energy: -1.088 local terms energy: -475.093857 where: bonds (distance) C4'-P energy: -91.889 bonds (distance) P-C4' energy: -75.521 flat angles C4'-P-C4' energy: -89.276 flat angles P-C4'-P energy: -67.280 tors. eta vs tors. theta energy: -151.129 Dist. restrs. and SS energy: 27.176 (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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1483.845713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.845713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.767985 (E_RNA) where: Base-Base interactions energy: -1059.983 where: short stacking energy: -440.325 Base-Backbone interact. energy: -0.825 local terms energy: -465.959965 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -93.050 flat angles P-C4'-P energy: -66.755 tors. eta vs tors. theta energy: -143.866 Dist. restrs. and SS energy: 42.922 (S_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: 363 Temperature: 1.100000 Total energy: -1459.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.614325 (E_RNA) where: Base-Base interactions energy: -1032.076 where: short stacking energy: -420.515 Base-Backbone interact. energy: -1.510 local terms energy: -463.027967 where: bonds (distance) C4'-P energy: -81.496 bonds (distance) P-C4' energy: -78.623 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -62.856 tors. eta vs tors. theta energy: -142.932 Dist. restrs. and SS energy: 37.343 (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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1391.199847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.199847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.443172 (E_RNA) where: Base-Base interactions energy: -989.612 where: short stacking energy: -419.693 Base-Backbone interact. energy: 1.520 local terms energy: -449.351565 where: bonds (distance) C4'-P energy: -86.482 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -92.107 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -131.995 Dist. restrs. and SS energy: 46.243 (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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1296.389644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.389644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.506139 (E_RNA) where: Base-Base interactions energy: -897.686 where: short stacking energy: -386.731 Base-Backbone interact. energy: -1.413 local terms energy: -431.407273 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -141.024 Dist. restrs. and SS energy: 34.116 (S_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: 363 Temperature: 1.250000 Total energy: -1247.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.437440 (E_RNA) where: Base-Base interactions energy: -889.384 where: short stacking energy: -365.905 Base-Backbone interact. energy: -0.447 local terms energy: -396.606900 where: bonds (distance) C4'-P energy: -73.609 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -87.538 flat angles P-C4'-P energy: -58.574 tors. eta vs tors. theta energy: -116.216 Dist. restrs. and SS energy: 39.328 (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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1193.010769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.010769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.448128 (E_RNA) where: Base-Base interactions energy: -834.812 where: short stacking energy: -346.115 Base-Backbone interact. energy: -2.496 local terms energy: -403.140530 where: bonds (distance) C4'-P energy: -85.320 bonds (distance) P-C4' energy: -63.878 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -115.873 Dist. restrs. and SS energy: 47.437 (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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1126.123315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.123315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.419606 (E_RNA) where: Base-Base interactions energy: -787.390 where: short stacking energy: -313.436 Base-Backbone interact. energy: -0.243 local terms energy: -379.786117 where: bonds (distance) C4'-P energy: -71.591 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -84.262 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -118.806 Dist. restrs. and SS energy: 41.296 (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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1629.900204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.900204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.639855 (E_RNA) where: Base-Base interactions energy: -1149.778 where: short stacking energy: -489.742 Base-Backbone interact. energy: -1.392 local terms energy: -519.469936 where: bonds (distance) C4'-P energy: -93.409 bonds (distance) P-C4' energy: -85.952 flat angles C4'-P-C4' energy: -100.064 flat angles P-C4'-P energy: -79.841 tors. eta vs tors. theta energy: -160.205 Dist. restrs. and SS energy: 40.740 (S_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: 364 Temperature: 0.950000 Total energy: -1599.274051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.274051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.441627 (E_RNA) where: Base-Base interactions energy: -1100.060 where: short stacking energy: -451.124 Base-Backbone interact. energy: -0.037 local terms energy: -527.344587 where: bonds (distance) C4'-P energy: -91.475 bonds (distance) P-C4' energy: -98.434 flat angles C4'-P-C4' energy: -98.289 flat angles P-C4'-P energy: -84.085 tors. eta vs tors. theta energy: -155.061 Dist. restrs. and SS energy: 28.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1530.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.333621 (E_RNA) where: Base-Base interactions energy: -1064.799 where: short stacking energy: -451.288 Base-Backbone interact. energy: 0.189 local terms energy: -493.723517 where: bonds (distance) C4'-P energy: -85.046 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -102.707 flat angles P-C4'-P energy: -69.194 tors. eta vs tors. theta energy: -145.468 Dist. restrs. and SS energy: 28.325 (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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1455.400518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.400518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.047724 (E_RNA) where: Base-Base interactions energy: -1027.469 where: short stacking energy: -431.152 Base-Backbone interact. energy: -2.351 local terms energy: -462.227295 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -73.491 flat angles C4'-P-C4' energy: -97.905 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -137.043 Dist. restrs. and SS energy: 36.647 (S_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: 364 Temperature: 1.100000 Total energy: -1458.757260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.757260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.270181 (E_RNA) where: Base-Base interactions energy: -1033.764 where: short stacking energy: -430.710 Base-Backbone interact. energy: 4.629 local terms energy: -467.134706 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -96.865 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -142.632 Dist. restrs. and SS energy: 37.513 (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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1343.809136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.809136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.234793 (E_RNA) where: Base-Base interactions energy: -971.816 where: short stacking energy: -401.923 Base-Backbone interact. energy: 1.907 local terms energy: -418.325505 where: bonds (distance) C4'-P energy: -69.143 bonds (distance) P-C4' energy: -78.113 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -133.532 Dist. restrs. and SS energy: 44.426 (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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1266.503386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.503386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.342011 (E_RNA) where: Base-Base interactions energy: -891.340 where: short stacking energy: -368.534 Base-Backbone interact. energy: -2.037 local terms energy: -410.964911 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -91.912 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -112.003 Dist. restrs. and SS energy: 37.839 (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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1179.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.657165 (E_RNA) where: Base-Base interactions energy: -841.518 where: short stacking energy: -334.601 Base-Backbone interact. energy: 0.624 local terms energy: -379.763358 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -92.449 flat angles P-C4'-P energy: -59.490 tors. eta vs tors. theta energy: -101.296 Dist. restrs. and SS energy: 41.166 (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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1206.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.024315 (E_RNA) where: Base-Base interactions energy: -872.377 where: short stacking energy: -370.163 Base-Backbone interact. energy: -0.474 local terms energy: -383.172808 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -75.835 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -105.309 Dist. restrs. and SS energy: 49.912 (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: 364 Temperature: 1.350000 Total energy: -1128.090402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.090402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.987645 (E_RNA) where: Base-Base interactions energy: -783.161 where: short stacking energy: -324.966 Base-Backbone interact. energy: 1.356 local terms energy: -386.182181 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -70.777 flat angles C4'-P-C4' energy: -86.383 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -109.043 Dist. restrs. and SS energy: 39.897 (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: 365 Temperature: 0.900000 Total energy: -1639.877462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.283591 (E_RNA) where: Base-Base interactions energy: -1155.240 where: short stacking energy: -485.275 Base-Backbone interact. energy: 0.887 local terms energy: -525.931196 where: bonds (distance) C4'-P energy: -86.944 bonds (distance) P-C4' energy: -92.486 flat angles C4'-P-C4' energy: -111.246 flat angles P-C4'-P energy: -68.999 tors. eta vs tors. theta energy: -166.257 Dist. restrs. and SS energy: 40.406 (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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1605.184125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.184125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.270279 (E_RNA) where: Base-Base interactions energy: -1135.767 where: short stacking energy: -475.153 Base-Backbone interact. energy: -0.760 local terms energy: -499.742706 where: bonds (distance) C4'-P energy: -75.070 bonds (distance) P-C4' energy: -83.677 flat angles C4'-P-C4' energy: -108.862 flat angles P-C4'-P energy: -66.051 tors. eta vs tors. theta energy: -166.083 Dist. restrs. and SS energy: 31.086 (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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1540.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.510981 (E_RNA) where: Base-Base interactions energy: -1051.812 where: short stacking energy: -447.943 Base-Backbone interact. energy: -0.581 local terms energy: -522.117504 where: bonds (distance) C4'-P energy: -98.619 bonds (distance) P-C4' energy: -97.773 flat angles C4'-P-C4' energy: -99.067 flat angles P-C4'-P energy: -71.468 tors. eta vs tors. theta energy: -155.190 Dist. restrs. and SS energy: 34.467 (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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1492.755426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.755426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.100764 (E_RNA) where: Base-Base interactions energy: -1051.679 where: short stacking energy: -419.014 Base-Backbone interact. energy: -0.639 local terms energy: -484.782869 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -83.370 flat angles C4'-P-C4' energy: -93.374 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -149.810 Dist. restrs. and SS energy: 44.345 (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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1432.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.041791 (E_RNA) where: Base-Base interactions energy: -1012.929 where: short stacking energy: -416.853 Base-Backbone interact. energy: -0.482 local terms energy: -448.630534 where: bonds (distance) C4'-P energy: -74.615 bonds (distance) P-C4' energy: -75.823 flat angles C4'-P-C4' energy: -94.541 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -139.394 Dist. restrs. and SS energy: 29.778 (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: 365 Temperature: 1.150000 Total energy: -1381.849672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.849672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.454141 (E_RNA) where: Base-Base interactions energy: -991.180 where: short stacking energy: -405.513 Base-Backbone interact. energy: 0.132 local terms energy: -439.405612 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -75.486 flat angles C4'-P-C4' energy: -98.880 flat angles P-C4'-P energy: -60.542 tors. eta vs tors. theta energy: -134.014 Dist. restrs. and SS energy: 48.604 (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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1271.218688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.218688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.931844 (E_RNA) where: Base-Base interactions energy: -906.519 where: short stacking energy: -380.493 Base-Backbone interact. energy: -1.213 local terms energy: -412.199683 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -85.915 flat angles C4'-P-C4' energy: -93.403 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -125.537 Dist. restrs. and SS energy: 48.713 (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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1234.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.813377 (E_RNA) where: Base-Base interactions energy: -889.572 where: short stacking energy: -354.439 Base-Backbone interact. energy: 2.036 local terms energy: -396.277862 where: bonds (distance) C4'-P energy: -67.268 bonds (distance) P-C4' energy: -72.983 flat angles C4'-P-C4' energy: -77.090 flat angles P-C4'-P energy: -55.575 tors. eta vs tors. theta energy: -123.362 Dist. restrs. and SS energy: 49.381 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1176.589365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.880041 (E_RNA) where: Base-Base interactions energy: -836.047 where: short stacking energy: -329.831 Base-Backbone interact. energy: -1.595 local terms energy: -380.237545 where: bonds (distance) C4'-P energy: -81.158 bonds (distance) P-C4' energy: -72.366 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -100.377 Dist. restrs. and SS energy: 41.291 (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: 365 Temperature: 1.350000 Total energy: -1166.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.942544 (E_RNA) where: Base-Base interactions energy: -797.623 where: short stacking energy: -343.297 Base-Backbone interact. energy: -1.712 local terms energy: -408.607540 where: bonds (distance) C4'-P energy: -75.794 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -94.172 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -118.947 Dist. restrs. and SS energy: 41.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1619.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.469230 (E_RNA) where: Base-Base interactions energy: -1142.673 where: short stacking energy: -495.674 Base-Backbone interact. energy: -1.150 local terms energy: -515.646635 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -93.357 flat angles C4'-P-C4' energy: -99.151 flat angles P-C4'-P energy: -81.225 tors. eta vs tors. theta energy: -165.160 Dist. restrs. and SS energy: 39.953 (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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1594.982862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.982862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.360755 (E_RNA) where: Base-Base interactions energy: -1119.013 where: short stacking energy: -472.599 Base-Backbone interact. energy: -0.935 local terms energy: -507.412558 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -94.191 flat angles C4'-P-C4' energy: -107.425 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -163.462 Dist. restrs. and SS energy: 32.378 (S_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: 366 Temperature: 1.000000 Total energy: -1521.290325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.290325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.788830 (E_RNA) where: Base-Base interactions energy: -1072.356 where: short stacking energy: -450.752 Base-Backbone interact. energy: -1.639 local terms energy: -487.794018 where: bonds (distance) C4'-P energy: -84.402 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -104.607 flat angles P-C4'-P energy: -80.684 tors. eta vs tors. theta energy: -146.771 Dist. restrs. and SS energy: 40.499 (S_DIST_RNA) chem. 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: -1514.481182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.481182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.089684 (E_RNA) where: Base-Base interactions energy: -1083.824 where: short stacking energy: -458.425 Base-Backbone interact. energy: -0.527 local terms energy: -461.738874 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -78.354 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -149.325 Dist. restrs. and SS energy: 31.609 (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: 366 Temperature: 1.100000 Total energy: -1458.395740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.395740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.260837 (E_RNA) where: Base-Base interactions energy: -1024.284 where: short stacking energy: -431.927 Base-Backbone interact. energy: 0.562 local terms energy: -477.539567 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -88.328 flat angles C4'-P-C4' energy: -102.070 flat angles P-C4'-P energy: -70.941 tors. eta vs tors. theta energy: -146.392 Dist. restrs. and SS energy: 42.865 (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: 366 Temperature: 1.150000 Total energy: -1413.894945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.894945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.745975 (E_RNA) where: Base-Base interactions energy: -1007.406 where: short stacking energy: -410.557 Base-Backbone interact. energy: -2.172 local terms energy: -437.167724 where: bonds (distance) C4'-P energy: -71.477 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -138.760 Dist. restrs. and SS energy: 32.851 (S_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: 366 Temperature: 1.200000 Total energy: -1286.718030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.718030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.000122 (E_RNA) where: Base-Base interactions energy: -904.949 where: short stacking energy: -386.863 Base-Backbone interact. energy: -0.653 local terms energy: -418.398055 where: bonds (distance) C4'-P energy: -78.755 bonds (distance) P-C4' energy: -62.338 flat angles C4'-P-C4' energy: -89.464 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -124.247 Dist. restrs. and SS energy: 37.282 (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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1222.940671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.940671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.815468 (E_RNA) where: Base-Base interactions energy: -891.624 where: short stacking energy: -368.528 Base-Backbone interact. energy: 4.287 local terms energy: -399.478461 where: bonds (distance) C4'-P energy: -82.569 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -84.845 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -113.128 Dist. restrs. and SS energy: 63.875 (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: 366 Temperature: 1.300000 Total energy: -1171.937333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.937333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.993588 (E_RNA) where: Base-Base interactions energy: -845.875 where: short stacking energy: -338.795 Base-Backbone interact. energy: 1.546 local terms energy: -365.664731 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -66.340 flat angles P-C4'-P energy: -46.386 tors. eta vs tors. theta energy: -120.092 Dist. restrs. and SS energy: 38.056 (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: 366 Temperature: 1.350000 Total energy: -1098.948991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.948991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.213507 (E_RNA) where: Base-Base interactions energy: -769.516 where: short stacking energy: -293.455 Base-Backbone interact. energy: -0.773 local terms energy: -365.924884 where: bonds (distance) C4'-P energy: -74.023 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -98.512 Dist. restrs. and SS energy: 37.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1629.065709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.065709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.050150 (E_RNA) where: Base-Base interactions energy: -1141.223 where: short stacking energy: -464.698 Base-Backbone interact. energy: -1.229 local terms energy: -522.597923 where: bonds (distance) C4'-P energy: -93.399 bonds (distance) P-C4' energy: -90.847 flat angles C4'-P-C4' energy: -107.242 flat angles P-C4'-P energy: -71.697 tors. eta vs tors. theta energy: -159.413 Dist. restrs. and SS energy: 35.984 (S_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: 367 Temperature: 0.950000 Total energy: -1604.261318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.261318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.573467 (E_RNA) where: Base-Base interactions energy: -1130.562 where: short stacking energy: -456.665 Base-Backbone interact. energy: 1.351 local terms energy: -502.361953 where: bonds (distance) C4'-P energy: -86.392 bonds (distance) P-C4' energy: -88.546 flat angles C4'-P-C4' energy: -98.203 flat angles P-C4'-P energy: -71.175 tors. eta vs tors. theta energy: -158.046 Dist. restrs. and SS energy: 27.312 (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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1530.849659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.849659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.566416 (E_RNA) where: Base-Base interactions energy: -1094.943 where: short stacking energy: -438.155 Base-Backbone interact. energy: -3.030 local terms energy: -472.592899 where: bonds (distance) C4'-P energy: -74.454 bonds (distance) P-C4' energy: -92.705 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -142.345 Dist. restrs. and SS energy: 39.717 (S_DIST_RNA) chem. 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: -1513.791625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.791625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.564026 (E_RNA) where: Base-Base interactions energy: -1076.918 where: short stacking energy: -463.112 Base-Backbone interact. energy: -1.740 local terms energy: -464.906761 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -91.644 flat angles P-C4'-P energy: -69.129 tors. eta vs tors. theta energy: -153.766 Dist. restrs. and SS energy: 29.772 (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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1418.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.666835 (E_RNA) where: Base-Base interactions energy: -1015.400 where: short stacking energy: -434.032 Base-Backbone interact. energy: -2.633 local terms energy: -443.634099 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -83.949 flat angles C4'-P-C4' energy: -92.317 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -142.587 Dist. restrs. and SS energy: 43.002 (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: 367 Temperature: 1.150000 Total energy: -1374.251674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.251674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.805607 (E_RNA) where: Base-Base interactions energy: -986.348 where: short stacking energy: -403.303 Base-Backbone interact. energy: 0.217 local terms energy: -431.675051 where: bonds (distance) C4'-P energy: -85.816 bonds (distance) P-C4' energy: -90.266 flat angles C4'-P-C4' energy: -77.954 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -121.007 Dist. restrs. and SS energy: 43.554 (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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1266.935984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.935984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.585495 (E_RNA) where: Base-Base interactions energy: -890.324 where: short stacking energy: -362.845 Base-Backbone interact. energy: 2.708 local terms energy: -416.969886 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -82.140 flat angles C4'-P-C4' energy: -83.492 flat angles P-C4'-P energy: -63.818 tors. eta vs tors. theta energy: -117.879 Dist. restrs. and SS energy: 37.650 (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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1245.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.667426 (E_RNA) where: Base-Base interactions energy: -882.094 where: short stacking energy: -350.166 Base-Backbone interact. energy: -2.127 local terms energy: -418.446233 where: bonds (distance) C4'-P energy: -78.274 bonds (distance) P-C4' energy: -73.983 flat angles C4'-P-C4' energy: -81.498 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -120.033 Dist. restrs. and SS energy: 57.337 (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: 367 Temperature: 1.300000 Total energy: -1131.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.917944 (E_RNA) where: Base-Base interactions energy: -804.228 where: short stacking energy: -326.570 Base-Backbone interact. energy: -0.491 local terms energy: -373.199802 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 46.564 (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: 367 Temperature: 1.350000 Total energy: -1023.410980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.410980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.231408 (E_RNA) where: Base-Base interactions energy: -701.129 where: short stacking energy: -286.802 Base-Backbone interact. energy: -1.525 local terms energy: -362.577348 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -83.690 flat angles C4'-P-C4' energy: -83.240 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 41.820 (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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1633.944084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.944084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.899008 (E_RNA) where: Base-Base interactions energy: -1143.793 where: short stacking energy: -483.488 Base-Backbone interact. energy: -1.268 local terms energy: -532.838416 where: bonds (distance) C4'-P energy: -93.688 bonds (distance) P-C4' energy: -87.227 flat angles C4'-P-C4' energy: -109.240 flat angles P-C4'-P energy: -75.107 tors. eta vs tors. theta energy: -167.576 Dist. restrs. and SS energy: 43.955 (S_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: 368 Temperature: 0.950000 Total energy: -1604.703577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.703577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.991891 (E_RNA) where: Base-Base interactions energy: -1119.914 where: short stacking energy: -479.322 Base-Backbone interact. energy: -1.687 local terms energy: -512.390650 where: bonds (distance) C4'-P energy: -90.834 bonds (distance) P-C4' energy: -86.468 flat angles C4'-P-C4' energy: -106.465 flat angles P-C4'-P energy: -70.949 tors. eta vs tors. theta energy: -157.675 Dist. restrs. and SS energy: 29.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1540.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.180086 (E_RNA) where: Base-Base interactions energy: -1087.415 where: short stacking energy: -465.194 Base-Backbone interact. energy: -0.530 local terms energy: -489.235173 where: bonds (distance) C4'-P energy: -81.218 bonds (distance) P-C4' energy: -79.795 flat angles C4'-P-C4' energy: -106.034 flat angles P-C4'-P energy: -65.625 tors. eta vs tors. theta energy: -156.563 Dist. restrs. and SS energy: 36.367 (S_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: 368 Temperature: 1.050000 Total energy: -1502.659818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.659818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.569185 (E_RNA) where: Base-Base interactions energy: -1074.503 where: short stacking energy: -436.135 Base-Backbone interact. energy: 1.314 local terms energy: -470.379820 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -107.735 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -147.072 Dist. restrs. and SS energy: 40.909 (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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1442.390602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.390602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.337222 (E_RNA) where: Base-Base interactions energy: -1020.309 where: short stacking energy: -410.395 Base-Backbone interact. energy: -1.538 local terms energy: -463.489807 where: bonds (distance) C4'-P energy: -86.736 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -65.286 tors. eta vs tors. theta energy: -142.864 Dist. restrs. and SS energy: 42.947 (S_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: 368 Temperature: 1.150000 Total energy: -1368.344000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.344000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.870744 (E_RNA) where: Base-Base interactions energy: -970.701 where: short stacking energy: -388.521 Base-Backbone interact. energy: 0.537 local terms energy: -438.706794 where: bonds (distance) C4'-P energy: -68.452 bonds (distance) P-C4' energy: -82.503 flat angles C4'-P-C4' energy: -92.255 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -138.607 Dist. restrs. and SS energy: 40.527 (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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1300.355056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.355056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.344711 (E_RNA) where: Base-Base interactions energy: -923.082 where: short stacking energy: -381.824 Base-Backbone interact. energy: 0.788 local terms energy: -411.050688 where: bonds (distance) C4'-P energy: -86.524 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -124.565 Dist. restrs. and SS energy: 32.990 (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: 368 Temperature: 1.250000 Total energy: -1239.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.184403 (E_RNA) where: Base-Base interactions energy: -909.080 where: short stacking energy: -365.426 Base-Backbone interact. energy: -0.443 local terms energy: -389.662078 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -85.196 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -112.724 Dist. restrs. and SS energy: 59.731 (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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1195.817852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.817852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.152422 (E_RNA) where: Base-Base interactions energy: -889.758 where: short stacking energy: -356.733 Base-Backbone interact. energy: 6.284 local terms energy: -352.678968 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -106.765 Dist. restrs. and SS energy: 40.335 (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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -983.339913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.873627 (E_RNA) where: Base-Base interactions energy: -698.628 where: short stacking energy: -286.263 Base-Backbone interact. energy: -1.304 local terms energy: -325.941537 where: bonds (distance) C4'-P energy: -73.663 bonds (distance) P-C4' energy: -68.034 flat angles C4'-P-C4' energy: -62.925 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 42.534 (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: 369 Temperature: 0.900000 Total energy: -1650.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.471684 (E_RNA) where: Base-Base interactions energy: -1163.083 where: short stacking energy: -487.160 Base-Backbone interact. energy: -0.106 local terms energy: -525.282589 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -89.718 flat angles C4'-P-C4' energy: -110.950 flat angles P-C4'-P energy: -73.447 tors. eta vs tors. theta energy: -169.436 Dist. restrs. and SS energy: 37.916 (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: 369 Temperature: 0.950000 Total energy: -1608.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.987068 (E_RNA) where: Base-Base interactions energy: -1115.117 where: short stacking energy: -478.435 Base-Backbone interact. energy: 1.577 local terms energy: -523.446272 where: bonds (distance) C4'-P energy: -87.398 bonds (distance) P-C4' energy: -91.815 flat angles C4'-P-C4' energy: -104.762 flat angles P-C4'-P energy: -71.590 tors. eta vs tors. theta energy: -167.881 Dist. restrs. and SS energy: 28.374 (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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1559.506944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.506944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.792914 (E_RNA) where: Base-Base interactions energy: -1088.303 where: short stacking energy: -469.650 Base-Backbone interact. energy: -0.717 local terms energy: -506.773016 where: bonds (distance) C4'-P energy: -79.255 bonds (distance) P-C4' energy: -90.597 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -67.280 tors. eta vs tors. theta energy: -159.849 Dist. restrs. and SS energy: 36.286 (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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1457.508127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.508127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.628047 (E_RNA) where: Base-Base interactions energy: -1037.978 where: short stacking energy: -435.716 Base-Backbone interact. energy: -2.229 local terms energy: -460.421206 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -78.924 flat angles C4'-P-C4' energy: -94.297 flat angles P-C4'-P energy: -68.441 tors. eta vs tors. theta energy: -140.771 Dist. restrs. and SS energy: 43.120 (S_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: 369 Temperature: 1.100000 Total energy: -1477.194159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.194159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.228606 (E_RNA) where: Base-Base interactions energy: -1077.964 where: short stacking energy: -451.561 Base-Backbone interact. energy: -1.970 local terms energy: -448.295448 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -80.364 flat angles C4'-P-C4' energy: -93.008 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -150.187 Dist. restrs. and SS energy: 51.034 (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: 369 Temperature: 1.150000 Total energy: -1383.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.535807 (E_RNA) where: Base-Base interactions energy: -976.548 where: short stacking energy: -417.446 Base-Backbone interact. energy: -0.223 local terms energy: -444.765315 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -75.237 flat angles C4'-P-C4' energy: -95.609 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -137.425 Dist. restrs. and SS energy: 38.498 (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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1279.944471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.944471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.441296 (E_RNA) where: Base-Base interactions energy: -905.201 where: short stacking energy: -371.795 Base-Backbone interact. energy: -0.698 local terms energy: -410.542782 where: bonds (distance) C4'-P energy: -67.173 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -59.145 tors. eta vs tors. theta energy: -121.915 Dist. restrs. and SS energy: 36.497 (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: 369 Temperature: 1.250000 Total energy: -1235.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.275857 (E_RNA) where: Base-Base interactions energy: -898.345 where: short stacking energy: -359.874 Base-Backbone interact. energy: -1.149 local terms energy: -377.781348 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -112.727 Dist. restrs. and SS energy: 42.197 (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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1124.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.164678 (E_RNA) where: Base-Base interactions energy: -808.101 where: short stacking energy: -308.672 Base-Backbone interact. energy: -0.493 local terms energy: -372.570335 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -58.315 tors. eta vs tors. theta energy: -95.227 Dist. restrs. and SS energy: 56.793 (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: 369 Temperature: 1.350000 Total energy: -937.338665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.338665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.832242 (E_RNA) where: Base-Base interactions energy: -653.413 where: short stacking energy: -259.223 Base-Backbone interact. energy: 3.764 local terms energy: -340.182574 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -78.296 Dist. restrs. and SS energy: 52.494 (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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1641.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.747562 (E_RNA) where: Base-Base interactions energy: -1158.510 where: short stacking energy: -482.173 Base-Backbone interact. energy: 0.377 local terms energy: -513.613963 where: bonds (distance) C4'-P energy: -88.619 bonds (distance) P-C4' energy: -85.326 flat angles C4'-P-C4' energy: -110.760 flat angles P-C4'-P energy: -65.609 tors. eta vs tors. theta energy: -163.300 Dist. restrs. and SS energy: 30.251 (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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1607.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.117519 (E_RNA) where: Base-Base interactions energy: -1142.650 where: short stacking energy: -487.756 Base-Backbone interact. energy: -0.602 local terms energy: -506.865391 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -86.519 flat angles C4'-P-C4' energy: -97.772 flat angles P-C4'-P energy: -75.648 tors. eta vs tors. theta energy: -158.919 Dist. restrs. and SS energy: 42.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1549.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.136122 (E_RNA) where: Base-Base interactions energy: -1080.412 where: short stacking energy: -447.425 Base-Backbone interact. energy: 2.691 local terms energy: -503.415054 where: bonds (distance) C4'-P energy: -85.932 bonds (distance) P-C4' energy: -85.966 flat angles C4'-P-C4' energy: -105.377 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -157.173 Dist. restrs. and SS energy: 31.587 (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: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1457.021095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.021095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.423059 (E_RNA) where: Base-Base interactions energy: -1042.242 where: short stacking energy: -437.313 Base-Backbone interact. energy: -4.721 local terms energy: -452.460307 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -91.225 flat angles P-C4'-P energy: -61.514 tors. eta vs tors. theta energy: -141.317 Dist. restrs. and SS energy: 42.402 (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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1479.215047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.215047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.460655 (E_RNA) where: Base-Base interactions energy: -1061.831 where: short stacking energy: -430.935 Base-Backbone interact. energy: 0.905 local terms energy: -462.534931 where: bonds (distance) C4'-P energy: -79.697 bonds (distance) P-C4' energy: -75.116 flat angles C4'-P-C4' energy: -103.784 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -145.694 Dist. restrs. and SS energy: 44.246 (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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1382.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.741270 (E_RNA) where: Base-Base interactions energy: -988.671 where: short stacking energy: -439.067 Base-Backbone interact. energy: -1.850 local terms energy: -429.220347 where: bonds (distance) C4'-P energy: -68.886 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -93.024 flat angles P-C4'-P energy: -53.541 tors. eta vs tors. theta energy: -139.256 Dist. restrs. and SS energy: 37.224 (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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1283.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.164525 (E_RNA) where: Base-Base interactions energy: -908.707 where: short stacking energy: -380.802 Base-Backbone interact. energy: -2.542 local terms energy: -413.915577 where: bonds (distance) C4'-P energy: -66.778 bonds (distance) P-C4' energy: -80.800 flat angles C4'-P-C4' energy: -87.344 flat angles P-C4'-P energy: -58.565 tors. eta vs tors. theta energy: -120.428 Dist. restrs. and SS energy: 42.008 (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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1220.277695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.277695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.930923 (E_RNA) where: Base-Base interactions energy: -854.666 where: short stacking energy: -349.681 Base-Backbone interact. energy: -1.404 local terms energy: -405.860452 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -76.130 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -119.259 Dist. restrs. and SS energy: 41.653 (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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1128.897978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.897978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.778232 (E_RNA) where: Base-Base interactions energy: -802.648 where: short stacking energy: -371.406 Base-Backbone interact. energy: -2.625 local terms energy: -377.504664 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -88.072 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -114.305 Dist. restrs. and SS energy: 53.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1053.467190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.467190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.735537 (E_RNA) where: Base-Base interactions energy: -748.348 where: short stacking energy: -331.061 Base-Backbone interact. energy: 0.540 local terms energy: -347.927734 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -111.605 Dist. restrs. and SS energy: 42.268 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1636.761713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.037857 (E_RNA) where: Base-Base interactions energy: -1147.641 where: short stacking energy: -492.408 Base-Backbone interact. energy: 0.182 local terms energy: -517.578234 where: bonds (distance) C4'-P energy: -79.537 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -106.675 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -169.185 Dist. restrs. and SS energy: 28.276 (S_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: -1590.467066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.467066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.795137 (E_RNA) where: Base-Base interactions energy: -1135.230 where: short stacking energy: -476.814 Base-Backbone interact. energy: -0.540 local terms energy: -496.024891 where: bonds (distance) C4'-P energy: -83.465 bonds (distance) P-C4' energy: -89.431 flat angles C4'-P-C4' energy: -98.724 flat angles P-C4'-P energy: -62.029 tors. eta vs tors. theta energy: -162.376 Dist. restrs. and SS energy: 41.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1579.137976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.137976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.898423 (E_RNA) where: Base-Base interactions energy: -1096.088 where: short stacking energy: -469.500 Base-Backbone interact. energy: -1.480 local terms energy: -519.330932 where: bonds (distance) C4'-P energy: -81.976 bonds (distance) P-C4' energy: -85.122 flat angles C4'-P-C4' energy: -105.129 flat angles P-C4'-P energy: -81.916 tors. eta vs tors. theta energy: -165.189 Dist. restrs. and SS energy: 37.760 (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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1485.543947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.543947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.363028 (E_RNA) where: Base-Base interactions energy: -1043.481 where: short stacking energy: -430.618 Base-Backbone interact. energy: -1.916 local terms energy: -481.966576 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -85.934 flat angles C4'-P-C4' energy: -105.634 flat angles P-C4'-P energy: -70.888 tors. eta vs tors. theta energy: -142.111 Dist. restrs. and SS energy: 41.819 (S_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: -1392.942652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.942652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.886642 (E_RNA) where: Base-Base interactions energy: -986.722 where: short stacking energy: -420.483 Base-Backbone interact. energy: 1.079 local terms energy: -451.243494 where: bonds (distance) C4'-P energy: -80.461 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -68.956 tors. eta vs tors. theta energy: -127.305 Dist. restrs. and SS energy: 43.944 (S_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: 371 Temperature: 1.150000 Total energy: -1375.785236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.785236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.670050 (E_RNA) where: Base-Base interactions energy: -987.439 where: short stacking energy: -408.247 Base-Backbone interact. energy: -0.517 local terms energy: -438.713722 where: bonds (distance) C4'-P energy: -76.360 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -94.559 flat angles P-C4'-P energy: -59.192 tors. eta vs tors. theta energy: -138.439 Dist. restrs. and SS energy: 50.885 (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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1289.858611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.858611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.515885 (E_RNA) where: Base-Base interactions energy: -897.039 where: short stacking energy: -368.527 Base-Backbone interact. energy: 2.427 local terms energy: -432.903153 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -92.596 flat angles C4'-P-C4' energy: -99.011 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -117.569 Dist. restrs. and SS energy: 37.657 (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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1253.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.822865 (E_RNA) where: Base-Base interactions energy: -880.726 where: short stacking energy: -365.293 Base-Backbone interact. energy: -0.996 local terms energy: -414.100420 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -71.529 flat angles C4'-P-C4' energy: -89.890 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -124.915 Dist. restrs. and SS energy: 41.961 (S_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: 371 Temperature: 1.300000 Total energy: -1119.782323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.782323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.965940 (E_RNA) where: Base-Base interactions energy: -801.474 where: short stacking energy: -336.701 Base-Backbone interact. energy: 0.669 local terms energy: -378.160485 where: bonds (distance) C4'-P energy: -64.286 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -82.125 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 59.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -996.421303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.421303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.789960 (E_RNA) where: Base-Base interactions energy: -675.538 where: short stacking energy: -277.602 Base-Backbone interact. energy: -1.471 local terms energy: -358.781158 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -72.310 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 39.369 (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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1640.566809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.566809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.811885 (E_RNA) where: Base-Base interactions energy: -1145.932 where: short stacking energy: -484.196 Base-Backbone interact. energy: -2.726 local terms energy: -525.154723 where: bonds (distance) C4'-P energy: -90.920 bonds (distance) P-C4' energy: -90.911 flat angles C4'-P-C4' energy: -108.281 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -165.289 Dist. restrs. and SS energy: 33.245 (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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1586.644160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.644160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.474770 (E_RNA) where: Base-Base interactions energy: -1132.920 where: short stacking energy: -474.193 Base-Backbone interact. energy: -0.552 local terms energy: -496.002629 where: bonds (distance) C4'-P energy: -84.395 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -108.326 flat angles P-C4'-P energy: -65.657 tors. eta vs tors. theta energy: -157.454 Dist. restrs. and SS energy: 42.831 (S_DIST_RNA) chem. 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: -1563.856732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.856732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.419746 (E_RNA) where: Base-Base interactions energy: -1107.067 where: short stacking energy: -447.814 Base-Backbone interact. energy: -1.254 local terms energy: -488.098170 where: bonds (distance) C4'-P energy: -78.864 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -104.276 flat angles P-C4'-P energy: -74.553 tors. eta vs tors. theta energy: -157.555 Dist. restrs. and SS energy: 32.563 (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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1483.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.690915 (E_RNA) where: Base-Base interactions energy: -1045.084 where: short stacking energy: -437.933 Base-Backbone interact. energy: -0.579 local terms energy: -473.028434 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -82.491 flat angles C4'-P-C4' energy: -106.471 flat angles P-C4'-P energy: -69.748 tors. eta vs tors. theta energy: -143.128 Dist. restrs. and SS energy: 34.901 (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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1427.954819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.954819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.954780 (E_RNA) where: Base-Base interactions energy: -1016.172 where: short stacking energy: -431.643 Base-Backbone interact. energy: 0.066 local terms energy: -457.848190 where: bonds (distance) C4'-P energy: -83.195 bonds (distance) P-C4' energy: -92.137 flat angles C4'-P-C4' energy: -90.430 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -135.703 Dist. restrs. and SS energy: 46.000 (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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1378.836660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.836660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.423920 (E_RNA) where: Base-Base interactions energy: -994.984 where: short stacking energy: -404.928 Base-Backbone interact. energy: 3.479 local terms energy: -432.919397 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -76.254 flat angles C4'-P-C4' energy: -87.764 flat angles P-C4'-P energy: -63.890 tors. eta vs tors. theta energy: -136.157 Dist. restrs. and SS energy: 45.587 (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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1281.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.576144 (E_RNA) where: Base-Base interactions energy: -903.126 where: short stacking energy: -381.094 Base-Backbone interact. energy: 0.290 local terms energy: -415.739577 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -87.692 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -123.360 Dist. restrs. and SS energy: 37.260 (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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1239.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.437131 (E_RNA) where: Base-Base interactions energy: -855.540 where: short stacking energy: -344.090 Base-Backbone interact. energy: 0.199 local terms energy: -414.095563 where: bonds (distance) C4'-P energy: -77.094 bonds (distance) P-C4' energy: -86.332 flat angles C4'-P-C4' energy: -85.072 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -122.221 Dist. restrs. and SS energy: 29.554 (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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1136.829895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.829895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.479633 (E_RNA) where: Base-Base interactions energy: -793.603 where: short stacking energy: -321.168 Base-Backbone interact. energy: 4.382 local terms energy: -397.258632 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -79.596 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -61.947 tors. eta vs tors. theta energy: -103.416 Dist. restrs. and SS energy: 49.650 (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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -980.663724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.663724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.530803 (E_RNA) where: Base-Base interactions energy: -700.423 where: short stacking energy: -274.998 Base-Backbone interact. energy: 9.478 local terms energy: -342.585276 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -76.458 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 52.867 (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: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1640.851266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.851266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.579999 (E_RNA) where: Base-Base interactions energy: -1139.713 where: short stacking energy: -489.722 Base-Backbone interact. energy: -0.809 local terms energy: -530.058037 where: bonds (distance) C4'-P energy: -85.105 bonds (distance) P-C4' energy: -92.758 flat angles C4'-P-C4' energy: -111.634 flat angles P-C4'-P energy: -69.821 tors. eta vs tors. theta energy: -170.740 Dist. restrs. and SS energy: 29.729 (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: 373 Temperature: 0.950000 Total energy: -1589.471659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.471659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.428685 (E_RNA) where: Base-Base interactions energy: -1121.116 where: short stacking energy: -471.567 Base-Backbone interact. energy: 0.104 local terms energy: -502.416418 where: bonds (distance) C4'-P energy: -94.031 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -101.815 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -157.119 Dist. restrs. and SS energy: 33.957 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1563.630733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.630733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.484786 (E_RNA) where: Base-Base interactions energy: -1123.200 where: short stacking energy: -472.277 Base-Backbone interact. energy: -1.045 local terms energy: -479.239241 where: bonds (distance) C4'-P energy: -85.236 bonds (distance) P-C4' energy: -79.198 flat angles C4'-P-C4' energy: -103.009 flat angles P-C4'-P energy: -55.691 tors. eta vs tors. theta energy: -156.105 Dist. restrs. and SS energy: 39.854 (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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1515.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.412169 (E_RNA) where: Base-Base interactions energy: -1078.066 where: short stacking energy: -438.140 Base-Backbone interact. energy: 3.645 local terms energy: -478.990682 where: bonds (distance) C4'-P energy: -67.132 bonds (distance) P-C4' energy: -92.252 flat angles C4'-P-C4' energy: -98.319 flat angles P-C4'-P energy: -77.775 tors. eta vs tors. theta energy: -143.511 Dist. restrs. and SS energy: 37.743 (S_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: 373 Temperature: 1.100000 Total energy: -1437.672780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.672780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.451785 (E_RNA) where: Base-Base interactions energy: -981.699 where: short stacking energy: -402.852 Base-Backbone interact. energy: -0.575 local terms energy: -494.177271 where: bonds (distance) C4'-P energy: -79.662 bonds (distance) P-C4' energy: -94.503 flat angles C4'-P-C4' energy: -103.590 flat angles P-C4'-P energy: -78.526 tors. eta vs tors. theta energy: -137.897 Dist. restrs. and SS energy: 38.779 (S_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: 373 Temperature: 1.150000 Total energy: -1332.529217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.529217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.692701 (E_RNA) where: Base-Base interactions energy: -955.775 where: short stacking energy: -397.732 Base-Backbone interact. energy: 0.581 local terms energy: -427.498753 where: bonds (distance) C4'-P energy: -74.394 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -78.263 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -132.943 Dist. restrs. and SS energy: 50.163 (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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1284.207612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.207612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.710345 (E_RNA) where: Base-Base interactions energy: -920.183 where: short stacking energy: -374.720 Base-Backbone interact. energy: 1.238 local terms energy: -406.765375 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -85.857 flat angles P-C4'-P energy: -50.228 tors. eta vs tors. theta energy: -128.315 Dist. restrs. and SS energy: 41.503 (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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1208.609276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.609276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.151500 (E_RNA) where: Base-Base interactions energy: -863.883 where: short stacking energy: -346.498 Base-Backbone interact. energy: 0.419 local terms energy: -388.687960 where: bonds (distance) C4'-P energy: -87.348 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -118.700 Dist. restrs. and SS energy: 43.542 (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: 373 Temperature: 1.300000 Total energy: -1120.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.977076 (E_RNA) where: Base-Base interactions energy: -786.012 where: short stacking energy: -335.142 Base-Backbone interact. energy: -0.653 local terms energy: -391.312732 where: bonds (distance) C4'-P energy: -63.945 bonds (distance) P-C4' energy: -79.478 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -63.966 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: 57.077 (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: 373 Temperature: 1.350000 Total energy: -1023.369063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.369063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.899251 (E_RNA) where: Base-Base interactions energy: -686.231 where: short stacking energy: -286.665 Base-Backbone interact. energy: 3.106 local terms energy: -380.774942 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -89.732 flat angles C4'-P-C4' energy: -79.326 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -91.900 Dist. restrs. and SS energy: 40.530 (S_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: 374 Temperature: 0.900000 Total energy: -1642.321315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.321315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.236665 (E_RNA) where: Base-Base interactions energy: -1132.187 where: short stacking energy: -490.930 Base-Backbone interact. energy: -2.656 local terms energy: -535.393597 where: bonds (distance) C4'-P energy: -99.269 bonds (distance) P-C4' energy: -88.905 flat angles C4'-P-C4' energy: -101.950 flat angles P-C4'-P energy: -75.111 tors. eta vs tors. theta energy: -170.159 Dist. restrs. and SS energy: 27.915 (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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1579.169723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.169723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.326826 (E_RNA) where: Base-Base interactions energy: -1103.528 where: short stacking energy: -465.798 Base-Backbone interact. energy: -0.771 local terms energy: -512.028526 where: bonds (distance) C4'-P energy: -94.411 bonds (distance) P-C4' energy: -92.863 flat angles C4'-P-C4' energy: -106.813 flat angles P-C4'-P energy: -66.716 tors. eta vs tors. theta energy: -151.225 Dist. restrs. and SS energy: 37.157 (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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1532.978531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.978531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.248606 (E_RNA) where: Base-Base interactions energy: -1072.052 where: short stacking energy: -434.797 Base-Backbone interact. energy: -2.254 local terms energy: -493.942836 where: bonds (distance) C4'-P energy: -98.417 bonds (distance) P-C4' energy: -93.322 flat angles C4'-P-C4' energy: -92.910 flat angles P-C4'-P energy: -63.255 tors. eta vs tors. theta energy: -146.039 Dist. restrs. and SS energy: 35.270 (S_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: 374 Temperature: 1.050000 Total energy: -1532.002774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.002774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.446143 (E_RNA) where: Base-Base interactions energy: -1106.577 where: short stacking energy: -460.654 Base-Backbone interact. energy: -0.795 local terms energy: -469.073433 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -72.849 flat angles C4'-P-C4' energy: -99.986 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -157.428 Dist. restrs. and SS energy: 44.443 (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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1415.379093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.379093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.859674 (E_RNA) where: Base-Base interactions energy: -1010.222 where: short stacking energy: -411.652 Base-Backbone interact. energy: -2.586 local terms energy: -444.052409 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -89.127 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -147.111 Dist. restrs. and SS energy: 41.481 (S_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: 374 Temperature: 1.150000 Total energy: -1357.487712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.185254 (E_RNA) where: Base-Base interactions energy: -981.500 where: short stacking energy: -426.927 Base-Backbone interact. energy: 1.825 local terms energy: -423.510102 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -90.106 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -145.531 Dist. restrs. and SS energy: 45.698 (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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1307.813007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.813007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.005115 (E_RNA) where: Base-Base interactions energy: -943.582 where: short stacking energy: -387.049 Base-Backbone interact. energy: 0.845 local terms energy: -406.267693 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -133.273 Dist. restrs. and SS energy: 41.192 (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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1224.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.318065 (E_RNA) where: Base-Base interactions energy: -887.784 where: short stacking energy: -359.967 Base-Backbone interact. energy: -1.145 local terms energy: -377.388990 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -119.134 Dist. restrs. and SS energy: 41.918 (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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1194.457116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.457116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.735329 (E_RNA) where: Base-Base interactions energy: -829.618 where: short stacking energy: -354.032 Base-Backbone interact. energy: 0.258 local terms energy: -398.375282 where: bonds (distance) C4'-P energy: -69.765 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -129.957 Dist. restrs. and SS energy: 33.278 (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: 374 Temperature: 1.350000 Total energy: -1045.770063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.770063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.093442 (E_RNA) where: Base-Base interactions energy: -755.094 where: short stacking energy: -306.827 Base-Backbone interact. energy: 2.498 local terms energy: -358.496794 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 65.323 (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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1643.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.486699 (E_RNA) where: Base-Base interactions energy: -1156.788 where: short stacking energy: -505.366 Base-Backbone interact. energy: -0.373 local terms energy: -517.326634 where: bonds (distance) C4'-P energy: -87.180 bonds (distance) P-C4' energy: -81.328 flat angles C4'-P-C4' energy: -99.214 flat angles P-C4'-P energy: -79.318 tors. eta vs tors. theta energy: -170.287 Dist. restrs. and SS energy: 31.307 (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: 375 Temperature: 0.950000 Total energy: -1573.810118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.810118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.946470 (E_RNA) where: Base-Base interactions energy: -1103.632 where: short stacking energy: -477.491 Base-Backbone interact. energy: -1.644 local terms energy: -499.671016 where: bonds (distance) C4'-P energy: -78.240 bonds (distance) P-C4' energy: -87.289 flat angles C4'-P-C4' energy: -103.102 flat angles P-C4'-P energy: -72.983 tors. eta vs tors. theta energy: -158.057 Dist. restrs. and SS energy: 31.136 (S_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: 375 Temperature: 1.000000 Total energy: -1526.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.881625 (E_RNA) where: Base-Base interactions energy: -1094.786 where: short stacking energy: -458.584 Base-Backbone interact. energy: -0.298 local terms energy: -467.797951 where: bonds (distance) C4'-P energy: -77.181 bonds (distance) P-C4' energy: -83.404 flat angles C4'-P-C4' energy: -98.171 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -148.928 Dist. restrs. and SS energy: 35.932 (S_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: 375 Temperature: 1.050000 Total energy: -1555.105590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.105590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.062095 (E_RNA) where: Base-Base interactions energy: -1107.603 where: short stacking energy: -459.646 Base-Backbone interact. energy: -0.566 local terms energy: -485.892603 where: bonds (distance) C4'-P energy: -86.846 bonds (distance) P-C4' energy: -74.126 flat angles C4'-P-C4' energy: -99.098 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -157.521 Dist. restrs. and SS energy: 38.957 (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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1412.221615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.221615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.415330 (E_RNA) where: Base-Base interactions energy: -993.608 where: short stacking energy: -404.507 Base-Backbone interact. energy: -0.762 local terms energy: -456.045402 where: bonds (distance) C4'-P energy: -85.773 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -90.896 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -139.812 Dist. restrs. and SS energy: 38.194 (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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1330.069554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.069554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.596304 (E_RNA) where: Base-Base interactions energy: -947.152 where: short stacking energy: -376.971 Base-Backbone interact. energy: 0.563 local terms energy: -421.008057 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -87.465 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -118.356 Dist. restrs. and SS energy: 37.527 (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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1318.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.200880 (E_RNA) where: Base-Base interactions energy: -955.885 where: short stacking energy: -391.551 Base-Backbone interact. energy: -1.252 local terms energy: -402.064043 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -87.175 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -130.782 Dist. restrs. and SS energy: 40.625 (S_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: 375 Temperature: 1.250000 Total energy: -1230.750466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.750466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.272798 (E_RNA) where: Base-Base interactions energy: -859.902 where: short stacking energy: -350.535 Base-Backbone interact. energy: 0.416 local terms energy: -409.787040 where: bonds (distance) C4'-P energy: -76.964 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -70.401 tors. eta vs tors. theta energy: -114.547 Dist. restrs. and SS energy: 38.522 (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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1192.156732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.156732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.933795 (E_RNA) where: Base-Base interactions energy: -854.912 where: short stacking energy: -335.976 Base-Backbone interact. energy: -1.345 local terms energy: -374.675947 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -113.092 Dist. restrs. and SS energy: 38.777 (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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1082.146067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.146067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.954672 (E_RNA) where: Base-Base interactions energy: -797.680 where: short stacking energy: -307.723 Base-Backbone interact. energy: 0.668 local terms energy: -346.942879 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -73.418 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -105.240 Dist. restrs. and SS energy: 61.809 (S_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: 376 Temperature: 0.900000 Total energy: -1609.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.488204 (E_RNA) where: Base-Base interactions energy: -1123.160 where: short stacking energy: -477.470 Base-Backbone interact. energy: -1.635 local terms energy: -517.693403 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -113.118 flat angles P-C4'-P energy: -70.530 tors. eta vs tors. theta energy: -161.256 Dist. restrs. and SS energy: 33.121 (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: 376 Temperature: 0.950000 Total energy: -1602.914638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.914638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.328083 (E_RNA) where: Base-Base interactions energy: -1118.303 where: short stacking energy: -471.950 Base-Backbone interact. energy: -0.585 local terms energy: -515.440731 where: bonds (distance) C4'-P energy: -79.759 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -103.597 flat angles P-C4'-P energy: -75.355 tors. eta vs tors. theta energy: -165.405 Dist. restrs. and SS energy: 31.413 (S_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: 376 Temperature: 1.000000 Total energy: -1532.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.121430 (E_RNA) where: Base-Base interactions energy: -1092.091 where: short stacking energy: -455.440 Base-Backbone interact. energy: 1.073 local terms energy: -482.103155 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -78.407 flat angles C4'-P-C4' energy: -99.105 flat angles P-C4'-P energy: -73.957 tors. eta vs tors. theta energy: -145.762 Dist. restrs. and SS energy: 41.011 (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: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1514.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.998351 (E_RNA) where: Base-Base interactions energy: -1059.431 where: short stacking energy: -449.062 Base-Backbone interact. energy: -1.565 local terms energy: -497.001920 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -90.656 flat angles C4'-P-C4' energy: -105.513 flat angles P-C4'-P energy: -69.421 tors. eta vs tors. theta energy: -154.851 Dist. restrs. and SS energy: 43.272 (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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1414.821250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.821250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.657106 (E_RNA) where: Base-Base interactions energy: -1014.418 where: short stacking energy: -408.408 Base-Backbone interact. energy: -2.008 local terms energy: -444.230272 where: bonds (distance) C4'-P energy: -88.155 bonds (distance) P-C4' energy: -75.804 flat angles C4'-P-C4' energy: -85.763 flat angles P-C4'-P energy: -70.470 tors. eta vs tors. theta energy: -124.039 Dist. restrs. and SS energy: 45.836 (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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1360.716695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.716695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.153099 (E_RNA) where: Base-Base interactions energy: -962.565 where: short stacking energy: -384.028 Base-Backbone interact. energy: 3.426 local terms energy: -440.013783 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -85.297 flat angles C4'-P-C4' energy: -94.961 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -131.557 Dist. restrs. and SS energy: 38.436 (S_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: 376 Temperature: 1.200000 Total energy: -1275.160602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.160602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.832504 (E_RNA) where: Base-Base interactions energy: -905.276 where: short stacking energy: -368.114 Base-Backbone interact. energy: -0.553 local terms energy: -413.003625 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -125.702 Dist. restrs. and SS energy: 43.672 (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: 376 Temperature: 1.250000 Total energy: -1179.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.949477 (E_RNA) where: Base-Base interactions energy: -828.159 where: short stacking energy: -338.110 Base-Backbone interact. energy: -1.578 local terms energy: -387.212187 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -112.731 Dist. restrs. and SS energy: 37.303 (S_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: 376 Temperature: 1.300000 Total energy: -1187.464440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.464440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.903642 (E_RNA) where: Base-Base interactions energy: -808.163 where: short stacking energy: -310.236 Base-Backbone interact. energy: -2.362 local terms energy: -414.378623 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -81.827 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -122.607 Dist. restrs. and SS energy: 37.439 (S_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: 376 Temperature: 1.350000 Total energy: -1073.071358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.071358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.340629 (E_RNA) where: Base-Base interactions energy: -775.561 where: short stacking energy: -317.929 Base-Backbone interact. energy: 0.146 local terms energy: -347.926101 where: bonds (distance) C4'-P energy: -69.092 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -77.946 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -85.758 Dist. restrs. and SS energy: 50.269 (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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1606.336258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.336258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.444582 (E_RNA) where: Base-Base interactions energy: -1120.246 where: short stacking energy: -478.962 Base-Backbone interact. energy: -1.233 local terms energy: -517.965887 where: bonds (distance) C4'-P energy: -87.280 bonds (distance) P-C4' energy: -95.450 flat angles C4'-P-C4' energy: -108.471 flat angles P-C4'-P energy: -64.199 tors. eta vs tors. theta energy: -162.566 Dist. restrs. and SS energy: 33.108 (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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1625.401665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.401665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.033834 (E_RNA) where: Base-Base interactions energy: -1143.692 where: short stacking energy: -478.855 Base-Backbone interact. energy: -1.542 local terms energy: -510.799201 where: bonds (distance) C4'-P energy: -79.694 bonds (distance) P-C4' energy: -91.685 flat angles C4'-P-C4' energy: -104.228 flat angles P-C4'-P energy: -75.558 tors. eta vs tors. theta energy: -159.635 Dist. restrs. and SS energy: 30.632 (S_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: 377 Temperature: 1.000000 Total energy: -1529.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.800464 (E_RNA) where: Base-Base interactions energy: -1076.203 where: short stacking energy: -434.004 Base-Backbone interact. energy: -3.175 local terms energy: -491.422686 where: bonds (distance) C4'-P energy: -81.937 bonds (distance) P-C4' energy: -75.367 flat angles C4'-P-C4' energy: -106.089 flat angles P-C4'-P energy: -76.889 tors. eta vs tors. theta energy: -151.140 Dist. restrs. and SS energy: 41.147 (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: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1509.336058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.336058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.372737 (E_RNA) where: Base-Base interactions energy: -1074.129 where: short stacking energy: -442.719 Base-Backbone interact. energy: -0.525 local terms energy: -483.718358 where: bonds (distance) C4'-P energy: -79.080 bonds (distance) P-C4' energy: -94.480 flat angles C4'-P-C4' energy: -100.768 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -145.571 Dist. restrs. and SS energy: 49.037 (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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1435.204541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.204541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.670605 (E_RNA) where: Base-Base interactions energy: -1005.090 where: short stacking energy: -431.482 Base-Backbone interact. energy: -1.105 local terms energy: -464.476230 where: bonds (distance) C4'-P energy: -81.790 bonds (distance) P-C4' energy: -78.053 flat angles C4'-P-C4' energy: -98.514 flat angles P-C4'-P energy: -66.052 tors. eta vs tors. theta energy: -140.068 Dist. restrs. and SS energy: 35.466 (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: 377 Temperature: 1.150000 Total energy: -1333.777469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.777469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.033692 (E_RNA) where: Base-Base interactions energy: -955.508 where: short stacking energy: -400.381 Base-Backbone interact. energy: -1.538 local terms energy: -411.987644 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -70.625 flat angles C4'-P-C4' energy: -88.256 flat angles P-C4'-P energy: -66.894 tors. eta vs tors. theta energy: -123.788 Dist. restrs. and SS energy: 35.256 (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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1283.121153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.121153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.464892 (E_RNA) where: Base-Base interactions energy: -900.030 where: short stacking energy: -372.035 Base-Backbone interact. energy: 2.248 local terms energy: -429.682995 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -82.032 flat angles C4'-P-C4' energy: -96.700 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -124.224 Dist. restrs. and SS energy: 44.344 (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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1198.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.701631 (E_RNA) where: Base-Base interactions energy: -819.652 where: short stacking energy: -326.130 Base-Backbone interact. energy: -0.825 local terms energy: -409.225418 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -84.523 flat angles C4'-P-C4' energy: -99.214 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -112.383 Dist. restrs. and SS energy: 31.254 (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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1163.954499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.954499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.149793 (E_RNA) where: Base-Base interactions energy: -822.525 where: short stacking energy: -356.473 Base-Backbone interact. energy: 4.227 local terms energy: -384.852127 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -54.258 tors. eta vs tors. theta energy: -120.238 Dist. restrs. and SS energy: 39.195 (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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1051.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.233697 (E_RNA) where: Base-Base interactions energy: -737.176 where: short stacking energy: -300.783 Base-Backbone interact. energy: 0.061 local terms energy: -374.118701 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -89.129 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -90.232 Dist. restrs. and SS energy: 59.255 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1646.055403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.055403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.129497 (E_RNA) where: Base-Base interactions energy: -1172.136 where: short stacking energy: -489.655 Base-Backbone interact. energy: -0.867 local terms energy: -507.125829 where: bonds (distance) C4'-P energy: -92.613 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -103.786 flat angles P-C4'-P energy: -75.404 tors. eta vs tors. theta energy: -156.920 Dist. restrs. and SS energy: 34.074 (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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1576.580624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.580624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.672698 (E_RNA) where: Base-Base interactions energy: -1098.197 where: short stacking energy: -477.321 Base-Backbone interact. energy: -0.139 local terms energy: -504.337369 where: bonds (distance) C4'-P energy: -87.595 bonds (distance) P-C4' energy: -84.724 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -68.110 tors. eta vs tors. theta energy: -165.140 Dist. restrs. and SS energy: 26.092 (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: 378 Temperature: 1.000000 Total energy: -1550.934909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.934909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.957597 (E_RNA) where: Base-Base interactions energy: -1106.520 where: short stacking energy: -464.994 Base-Backbone interact. energy: -2.250 local terms energy: -489.188245 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -74.901 flat angles C4'-P-C4' energy: -97.498 flat angles P-C4'-P energy: -72.867 tors. eta vs tors. theta energy: -161.579 Dist. restrs. and SS energy: 47.023 (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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1496.497183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.497183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.125696 (E_RNA) where: Base-Base interactions energy: -1060.779 where: short stacking energy: -441.365 Base-Backbone interact. energy: -1.296 local terms energy: -466.050350 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -93.938 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -145.972 Dist. restrs. and SS energy: 31.629 (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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1393.967694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.282214 (E_RNA) where: Base-Base interactions energy: -983.294 where: short stacking energy: -404.303 Base-Backbone interact. energy: -1.678 local terms energy: -444.309849 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -90.599 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -59.672 tors. eta vs tors. theta energy: -137.492 Dist. restrs. and SS energy: 35.315 (S_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: -1347.303747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.303747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.221633 (E_RNA) where: Base-Base interactions energy: -961.628 where: short stacking energy: -408.577 Base-Backbone interact. energy: -1.535 local terms energy: -419.059078 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -77.083 flat angles C4'-P-C4' energy: -89.887 flat angles P-C4'-P energy: -60.914 tors. eta vs tors. theta energy: -133.373 Dist. restrs. and SS energy: 34.918 (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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1324.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.233761 (E_RNA) where: Base-Base interactions energy: -963.409 where: short stacking energy: -391.626 Base-Backbone interact. energy: -2.133 local terms energy: -399.691854 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -78.856 flat angles P-C4'-P energy: -52.727 tors. eta vs tors. theta energy: -130.568 Dist. restrs. and SS energy: 41.211 (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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1235.932983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.932983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.146916 (E_RNA) where: Base-Base interactions energy: -868.796 where: short stacking energy: -357.743 Base-Backbone interact. energy: -2.318 local terms energy: -402.033120 where: bonds (distance) C4'-P energy: -74.126 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -99.020 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -108.883 Dist. restrs. and SS energy: 37.214 (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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1169.713980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.713980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.567602 (E_RNA) where: Base-Base interactions energy: -828.768 where: short stacking energy: -336.305 Base-Backbone interact. energy: -1.463 local terms energy: -377.336310 where: bonds (distance) C4'-P energy: -74.196 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -113.141 Dist. restrs. and SS energy: 37.854 (S_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: 378 Temperature: 1.350000 Total energy: -931.071844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.071844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.105517 (E_RNA) where: Base-Base interactions energy: -644.432 where: short stacking energy: -272.521 Base-Backbone interact. energy: -0.942 local terms energy: -341.731601 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -69.086 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: 56.034 (S_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: -1646.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.026719 (E_RNA) where: Base-Base interactions energy: -1156.863 where: short stacking energy: -477.654 Base-Backbone interact. energy: -1.047 local terms energy: -523.115761 where: bonds (distance) C4'-P energy: -97.345 bonds (distance) P-C4' energy: -90.041 flat angles C4'-P-C4' energy: -110.757 flat angles P-C4'-P energy: -66.804 tors. eta vs tors. theta energy: -158.168 Dist. restrs. and SS energy: 34.800 (S_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: -1583.229350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.229350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.371854 (E_RNA) where: Base-Base interactions energy: -1102.829 where: short stacking energy: -454.625 Base-Backbone interact. energy: -0.844 local terms energy: -510.699467 where: bonds (distance) C4'-P energy: -97.566 bonds (distance) P-C4' energy: -88.198 flat angles C4'-P-C4' energy: -95.788 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -161.711 Dist. restrs. and SS energy: 31.143 (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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1549.962723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.962723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.546666 (E_RNA) where: Base-Base interactions energy: -1104.592 where: short stacking energy: -469.789 Base-Backbone interact. energy: -0.371 local terms energy: -491.583649 where: bonds (distance) C4'-P energy: -84.989 bonds (distance) P-C4' energy: -87.663 flat angles C4'-P-C4' energy: -99.475 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -159.305 Dist. restrs. and SS energy: 46.584 (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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1473.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.461605 (E_RNA) where: Base-Base interactions energy: -1067.175 where: short stacking energy: -437.201 Base-Backbone interact. energy: -1.619 local terms energy: -440.667704 where: bonds (distance) C4'-P energy: -74.231 bonds (distance) P-C4' energy: -72.427 flat angles C4'-P-C4' energy: -94.914 flat angles P-C4'-P energy: -58.472 tors. eta vs tors. theta energy: -140.624 Dist. restrs. and SS energy: 35.555 (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: 379 Temperature: 1.100000 Total energy: -1426.911599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.911599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.842548 (E_RNA) where: Base-Base interactions energy: -1007.238 where: short stacking energy: -417.807 Base-Backbone interact. energy: -0.955 local terms energy: -453.648968 where: bonds (distance) C4'-P energy: -78.764 bonds (distance) P-C4' energy: -83.336 flat angles C4'-P-C4' energy: -91.219 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -132.115 Dist. restrs. and SS energy: 34.931 (S_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: 379 Temperature: 1.150000 Total energy: -1350.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.423136 (E_RNA) where: Base-Base interactions energy: -960.097 where: short stacking energy: -393.403 Base-Backbone interact. energy: 1.517 local terms energy: -426.842603 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -82.377 flat angles P-C4'-P energy: -71.705 tors. eta vs tors. theta energy: -126.363 Dist. restrs. and SS energy: 34.763 (S_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: 379 Temperature: 1.200000 Total energy: -1304.568249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.568249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.026570 (E_RNA) where: Base-Base interactions energy: -943.154 where: short stacking energy: -408.163 Base-Backbone interact. energy: -2.285 local terms energy: -404.587451 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -57.863 tors. eta vs tors. theta energy: -132.481 Dist. restrs. and SS energy: 45.458 (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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1242.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.812830 (E_RNA) where: Base-Base interactions energy: -871.681 where: short stacking energy: -368.704 Base-Backbone interact. energy: -1.142 local terms energy: -400.990415 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -77.870 flat angles C4'-P-C4' energy: -82.533 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -129.680 Dist. restrs. and SS energy: 31.550 (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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1174.026590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.026590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.002677 (E_RNA) where: Base-Base interactions energy: -845.182 where: short stacking energy: -367.855 Base-Backbone interact. energy: -0.851 local terms energy: -362.969209 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -80.885 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -114.037 Dist. restrs. and SS energy: 34.976 (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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1108.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.651247 (E_RNA) where: Base-Base interactions energy: -801.203 where: short stacking energy: -328.185 Base-Backbone interact. energy: 0.019 local terms energy: -361.467823 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -110.959 Dist. restrs. and SS energy: 54.591 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1655.021354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.021354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.788862 (E_RNA) where: Base-Base interactions energy: -1159.310 where: short stacking energy: -467.705 Base-Backbone interact. energy: -0.909 local terms energy: -526.569935 where: bonds (distance) C4'-P energy: -89.866 bonds (distance) P-C4' energy: -87.499 flat angles C4'-P-C4' energy: -107.828 flat angles P-C4'-P energy: -75.006 tors. eta vs tors. theta energy: -166.371 Dist. restrs. and SS energy: 31.768 (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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1578.549629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.339714 (E_RNA) where: Base-Base interactions energy: -1107.134 where: short stacking energy: -472.903 Base-Backbone interact. energy: 0.338 local terms energy: -502.543662 where: bonds (distance) C4'-P energy: -77.652 bonds (distance) P-C4' energy: -102.274 flat angles C4'-P-C4' energy: -98.683 flat angles P-C4'-P energy: -69.395 tors. eta vs tors. theta energy: -154.539 Dist. restrs. and SS energy: 30.790 (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: 380 Temperature: 1.000000 Total energy: -1546.354969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.354969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.354664 (E_RNA) where: Base-Base interactions energy: -1086.038 where: short stacking energy: -448.673 Base-Backbone interact. energy: -1.424 local terms energy: -500.892618 where: bonds (distance) C4'-P energy: -95.179 bonds (distance) P-C4' energy: -87.633 flat angles C4'-P-C4' energy: -95.418 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -154.891 Dist. restrs. and SS energy: 42.000 (S_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: 380 Temperature: 1.050000 Total energy: -1510.349850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.349850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.195590 (E_RNA) where: Base-Base interactions energy: -1069.138 where: short stacking energy: -443.830 Base-Backbone interact. energy: -1.113 local terms energy: -475.944642 where: bonds (distance) C4'-P energy: -77.704 bonds (distance) P-C4' energy: -85.363 flat angles C4'-P-C4' energy: -103.332 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -145.950 Dist. restrs. and SS energy: 35.846 (S_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: 380 Temperature: 1.100000 Total energy: -1408.517955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.517955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.854677 (E_RNA) where: Base-Base interactions energy: -1003.419 where: short stacking energy: -404.424 Base-Backbone interact. energy: -1.312 local terms energy: -441.123428 where: bonds (distance) C4'-P energy: -82.992 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -60.166 tors. eta vs tors. theta energy: -137.072 Dist. restrs. and SS energy: 37.337 (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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1363.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.405029 (E_RNA) where: Base-Base interactions energy: -944.513 where: short stacking energy: -391.208 Base-Backbone interact. energy: 0.250 local terms energy: -458.142181 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -140.784 Dist. restrs. and SS energy: 38.632 (S_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: 380 Temperature: 1.200000 Total energy: -1306.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.628222 (E_RNA) where: Base-Base interactions energy: -941.413 where: short stacking energy: -393.576 Base-Backbone interact. energy: -1.357 local terms energy: -409.858554 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -63.781 tors. eta vs tors. theta energy: -133.163 Dist. restrs. and SS energy: 45.746 (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: 380 Temperature: 1.250000 Total energy: -1226.062942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.062942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.173603 (E_RNA) where: Base-Base interactions energy: -876.701 where: short stacking energy: -369.565 Base-Backbone interact. energy: -1.546 local terms energy: -382.927075 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -131.683 Dist. restrs. and SS energy: 35.111 (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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1129.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.863600 (E_RNA) where: Base-Base interactions energy: -802.657 where: short stacking energy: -328.299 Base-Backbone interact. energy: 0.235 local terms energy: -370.441116 where: bonds (distance) C4'-P energy: -71.338 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -110.586 Dist. restrs. and SS energy: 43.783 (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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1131.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.992689 (E_RNA) where: Base-Base interactions energy: -816.845 where: short stacking energy: -329.556 Base-Backbone interact. energy: 0.054 local terms energy: -367.202437 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -45.637 tors. eta vs tors. theta energy: -114.839 Dist. restrs. and SS energy: 52.553 (S_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: -1654.531728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.531728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.337026 (E_RNA) where: Base-Base interactions energy: -1172.754 where: short stacking energy: -483.861 Base-Backbone interact. energy: -0.281 local terms energy: -513.301441 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -86.394 flat angles C4'-P-C4' energy: -106.559 flat angles P-C4'-P energy: -72.440 tors. eta vs tors. theta energy: -162.154 Dist. restrs. and SS energy: 31.805 (S_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: 381 Temperature: 0.950000 Total energy: -1601.786485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.786485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.812957 (E_RNA) where: Base-Base interactions energy: -1109.312 where: short stacking energy: -465.390 Base-Backbone interact. energy: -0.905 local terms energy: -520.596052 where: bonds (distance) C4'-P energy: -84.811 bonds (distance) P-C4' energy: -95.971 flat angles C4'-P-C4' energy: -105.660 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -158.341 Dist. restrs. and SS energy: 29.026 (S_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: 381 Temperature: 1.000000 Total energy: -1556.956392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.956392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.833058 (E_RNA) where: Base-Base interactions energy: -1119.870 where: short stacking energy: -456.924 Base-Backbone interact. energy: -2.583 local terms energy: -476.379855 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -101.955 flat angles P-C4'-P energy: -66.523 tors. eta vs tors. theta energy: -142.735 Dist. restrs. and SS energy: 41.877 (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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1508.124114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.124114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.221553 (E_RNA) where: Base-Base interactions energy: -1079.491 where: short stacking energy: -449.311 Base-Backbone interact. energy: -0.949 local terms energy: -461.781792 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -106.073 flat angles P-C4'-P energy: -61.824 tors. eta vs tors. theta energy: -149.369 Dist. restrs. and SS energy: 34.097 (S_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: 381 Temperature: 1.100000 Total energy: -1415.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.758349 (E_RNA) where: Base-Base interactions energy: -994.494 where: short stacking energy: -407.705 Base-Backbone interact. energy: 0.011 local terms energy: -464.274893 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -83.388 flat angles C4'-P-C4' energy: -87.395 flat angles P-C4'-P energy: -69.893 tors. eta vs tors. theta energy: -143.561 Dist. restrs. and SS energy: 43.719 (S_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: 381 Temperature: 1.150000 Total energy: -1373.536621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.536621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.445938 (E_RNA) where: Base-Base interactions energy: -953.706 where: short stacking energy: -416.426 Base-Backbone interact. energy: 0.297 local terms energy: -462.037376 where: bonds (distance) C4'-P energy: -82.276 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -99.366 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -140.367 Dist. restrs. and SS energy: 41.909 (S_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: 381 Temperature: 1.200000 Total energy: -1252.105355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.105355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.608987 (E_RNA) where: Base-Base interactions energy: -908.248 where: short stacking energy: -386.839 Base-Backbone interact. energy: -1.241 local terms energy: -392.119869 where: bonds (distance) C4'-P energy: -81.001 bonds (distance) P-C4' energy: -64.752 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -122.453 Dist. restrs. and SS energy: 49.504 (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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1246.879583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.879583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.801956 (E_RNA) where: Base-Base interactions energy: -850.910 where: short stacking energy: -335.165 Base-Backbone interact. energy: -0.596 local terms energy: -429.295400 where: bonds (distance) C4'-P energy: -80.248 bonds (distance) P-C4' energy: -78.102 flat angles C4'-P-C4' energy: -92.891 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -122.871 Dist. restrs. and SS energy: 33.922 (S_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: 381 Temperature: 1.300000 Total energy: -1110.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.477749 (E_RNA) where: Base-Base interactions energy: -793.956 where: short stacking energy: -323.450 Base-Backbone interact. energy: -2.126 local terms energy: -369.395831 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -100.183 Dist. restrs. and SS energy: 54.726 (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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1133.428571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.428571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.276367 (E_RNA) where: Base-Base interactions energy: -794.081 where: short stacking energy: -352.423 Base-Backbone interact. energy: 1.525 local terms energy: -385.719898 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -116.476 Dist. restrs. and SS energy: 44.848 (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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1634.019884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.019884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.818793 (E_RNA) where: Base-Base interactions energy: -1148.021 where: short stacking energy: -466.504 Base-Backbone interact. energy: 0.279 local terms energy: -516.076572 where: bonds (distance) C4'-P energy: -87.064 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -100.566 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -165.767 Dist. restrs. and SS energy: 29.799 (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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1586.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.279278 (E_RNA) where: Base-Base interactions energy: -1104.909 where: short stacking energy: -456.654 Base-Backbone interact. energy: -2.433 local terms energy: -503.937456 where: bonds (distance) C4'-P energy: -88.849 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -101.646 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -157.260 Dist. restrs. and SS energy: 25.061 (S_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: 382 Temperature: 1.000000 Total energy: -1555.235415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.235415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.379097 (E_RNA) where: Base-Base interactions energy: -1102.325 where: short stacking energy: -448.556 Base-Backbone interact. energy: -0.854 local terms energy: -493.200145 where: bonds (distance) C4'-P energy: -85.990 bonds (distance) P-C4' energy: -88.906 flat angles C4'-P-C4' energy: -94.803 flat angles P-C4'-P energy: -72.468 tors. eta vs tors. theta energy: -151.035 Dist. restrs. and SS energy: 41.144 (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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1497.497562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.497562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.498681 (E_RNA) where: Base-Base interactions energy: -1050.255 where: short stacking energy: -437.750 Base-Backbone interact. energy: -1.740 local terms energy: -481.503628 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -78.430 flat angles C4'-P-C4' energy: -95.168 flat angles P-C4'-P energy: -73.079 tors. eta vs tors. theta energy: -148.242 Dist. restrs. and SS energy: 36.001 (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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1417.880499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.880499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.093922 (E_RNA) where: Base-Base interactions energy: -1005.397 where: short stacking energy: -409.804 Base-Backbone interact. energy: -1.145 local terms energy: -447.552155 where: bonds (distance) C4'-P energy: -60.581 bonds (distance) P-C4' energy: -84.172 flat angles C4'-P-C4' energy: -91.048 flat angles P-C4'-P energy: -68.140 tors. eta vs tors. theta energy: -143.611 Dist. restrs. and SS energy: 36.213 (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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1377.295567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.295567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.438419 (E_RNA) where: Base-Base interactions energy: -980.745 where: short stacking energy: -407.796 Base-Backbone interact. energy: -2.032 local terms energy: -427.660840 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -93.726 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -137.198 Dist. restrs. and SS energy: 33.143 (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: 382 Temperature: 1.200000 Total energy: -1293.685942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.685942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.440487 (E_RNA) where: Base-Base interactions energy: -936.429 where: short stacking energy: -420.433 Base-Backbone interact. energy: -0.533 local terms energy: -416.479121 where: bonds (distance) C4'-P energy: -65.947 bonds (distance) P-C4' energy: -75.069 flat angles C4'-P-C4' energy: -93.378 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -134.806 Dist. restrs. and SS energy: 59.755 (S_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: 382 Temperature: 1.250000 Total energy: -1260.816945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.816945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.419258 (E_RNA) where: Base-Base interactions energy: -890.047 where: short stacking energy: -359.376 Base-Backbone interact. energy: -0.212 local terms energy: -402.159589 where: bonds (distance) C4'-P energy: -58.493 bonds (distance) P-C4' energy: -75.768 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -56.717 tors. eta vs tors. theta energy: -129.906 Dist. restrs. and SS energy: 31.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1120.253221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.253221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.310649 (E_RNA) where: Base-Base interactions energy: -798.179 where: short stacking energy: -345.012 Base-Backbone interact. energy: -2.087 local terms energy: -369.044700 where: bonds (distance) C4'-P energy: -57.040 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -72.868 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -103.562 Dist. restrs. and SS energy: 49.057 (S_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: 382 Temperature: 1.350000 Total energy: -1115.415395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.415395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.707177 (E_RNA) where: Base-Base interactions energy: -778.362 where: short stacking energy: -317.327 Base-Backbone interact. energy: -1.224 local terms energy: -379.121506 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -89.472 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -116.249 Dist. restrs. and SS energy: 43.292 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1628.217328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.217328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.773829 (E_RNA) where: Base-Base interactions energy: -1127.601 where: short stacking energy: -465.627 Base-Backbone interact. energy: -2.339 local terms energy: -524.832982 where: bonds (distance) C4'-P energy: -95.495 bonds (distance) P-C4' energy: -96.549 flat angles C4'-P-C4' energy: -106.999 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -161.674 Dist. restrs. and SS energy: 26.557 (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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1581.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.610643 (E_RNA) where: Base-Base interactions energy: -1122.416 where: short stacking energy: -461.128 Base-Backbone interact. energy: -0.185 local terms energy: -489.009128 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -105.634 flat angles P-C4'-P energy: -67.687 tors. eta vs tors. theta energy: -157.361 Dist. restrs. and SS energy: 29.997 (S_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: 383 Temperature: 1.000000 Total energy: -1566.281903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.281903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.369211 (E_RNA) where: Base-Base interactions energy: -1115.938 where: short stacking energy: -466.054 Base-Backbone interact. energy: -0.130 local terms energy: -494.300765 where: bonds (distance) C4'-P energy: -92.968 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -103.217 flat angles P-C4'-P energy: -60.543 tors. eta vs tors. theta energy: -155.489 Dist. restrs. and SS energy: 44.087 (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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1502.931835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.931835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.970395 (E_RNA) where: Base-Base interactions energy: -1070.582 where: short stacking energy: -426.663 Base-Backbone interact. energy: 1.318 local terms energy: -472.707107 where: bonds (distance) C4'-P energy: -74.456 bonds (distance) P-C4' energy: -88.896 flat angles C4'-P-C4' energy: -99.605 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -148.379 Dist. restrs. and SS energy: 39.039 (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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1378.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.392577 (E_RNA) where: Base-Base interactions energy: -990.032 where: short stacking energy: -400.908 Base-Backbone interact. energy: -1.267 local terms energy: -437.093440 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -95.632 flat angles C4'-P-C4' energy: -87.800 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -139.984 Dist. restrs. and SS energy: 49.896 (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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1373.854032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.854032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.122830 (E_RNA) where: Base-Base interactions energy: -983.551 where: short stacking energy: -391.261 Base-Backbone interact. energy: 0.650 local terms energy: -426.222039 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -93.070 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -137.891 Dist. restrs. and SS energy: 35.269 (S_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: 383 Temperature: 1.200000 Total energy: -1285.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.915119 (E_RNA) where: Base-Base interactions energy: -933.449 where: short stacking energy: -379.447 Base-Backbone interact. energy: -1.470 local terms energy: -394.996846 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -124.338 Dist. restrs. and SS energy: 44.635 (S_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: 383 Temperature: 1.250000 Total energy: -1308.058945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.058945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.887044 (E_RNA) where: Base-Base interactions energy: -933.954 where: short stacking energy: -383.823 Base-Backbone interact. energy: 1.116 local terms energy: -411.048861 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -83.031 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -137.870 Dist. restrs. and SS energy: 35.828 (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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1170.009406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.009406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.048217 (E_RNA) where: Base-Base interactions energy: -830.182 where: short stacking energy: -334.768 Base-Backbone interact. energy: -0.292 local terms energy: -381.573855 where: bonds (distance) C4'-P energy: -66.106 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -90.792 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -112.706 Dist. restrs. and SS energy: 42.039 (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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1128.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.360963 (E_RNA) where: Base-Base interactions energy: -809.775 where: short stacking energy: -344.450 Base-Backbone interact. energy: 2.431 local terms energy: -370.016798 where: bonds (distance) C4'-P energy: -71.578 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -73.278 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -114.709 Dist. restrs. and SS energy: 48.404 (S_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: 384 Temperature: 0.900000 Total energy: -1653.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.919637 (E_RNA) where: Base-Base interactions energy: -1155.372 where: short stacking energy: -482.849 Base-Backbone interact. energy: -0.705 local terms energy: -527.842041 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -109.665 flat angles P-C4'-P energy: -67.025 tors. eta vs tors. theta energy: -170.023 Dist. restrs. and SS energy: 30.049 (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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1571.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.641973 (E_RNA) where: Base-Base interactions energy: -1119.446 where: short stacking energy: -434.365 Base-Backbone interact. energy: -0.544 local terms energy: -486.652043 where: bonds (distance) C4'-P energy: -80.805 bonds (distance) P-C4' energy: -91.463 flat angles C4'-P-C4' energy: -101.784 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -150.452 Dist. restrs. and SS energy: 34.783 (S_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: 384 Temperature: 1.000000 Total energy: -1551.256715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.256715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.082132 (E_RNA) where: Base-Base interactions energy: -1115.702 where: short stacking energy: -457.960 Base-Backbone interact. energy: 2.879 local terms energy: -479.258582 where: bonds (distance) C4'-P energy: -84.387 bonds (distance) P-C4' energy: -65.369 flat angles C4'-P-C4' energy: -100.484 flat angles P-C4'-P energy: -75.905 tors. eta vs tors. theta energy: -153.113 Dist. restrs. and SS energy: 40.825 (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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1493.202132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.202132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.187145 (E_RNA) where: Base-Base interactions energy: -1079.861 where: short stacking energy: -434.905 Base-Backbone interact. energy: -3.154 local terms energy: -444.171286 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -89.286 flat angles C4'-P-C4' energy: -92.229 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -138.542 Dist. restrs. and SS energy: 33.985 (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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1414.626473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.626473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.328801 (E_RNA) where: Base-Base interactions energy: -992.854 where: short stacking energy: -416.014 Base-Backbone interact. energy: 0.038 local terms energy: -456.512777 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -92.982 flat angles C4'-P-C4' energy: -97.869 flat angles P-C4'-P energy: -64.505 tors. eta vs tors. theta energy: -131.858 Dist. restrs. and SS energy: 34.702 (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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1347.325080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.325080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.608966 (E_RNA) where: Base-Base interactions energy: -972.930 where: short stacking energy: -399.927 Base-Backbone interact. energy: -0.016 local terms energy: -420.662679 where: bonds (distance) C4'-P energy: -55.978 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -95.332 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -133.927 Dist. restrs. and SS energy: 46.284 (S_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: 384 Temperature: 1.200000 Total energy: -1273.663104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.552070 (E_RNA) where: Base-Base interactions energy: -925.636 where: short stacking energy: -388.664 Base-Backbone interact. energy: 0.474 local terms energy: -392.390290 where: bonds (distance) C4'-P energy: -84.291 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -127.847 Dist. restrs. and SS energy: 43.889 (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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1289.162649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.162649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.073428 (E_RNA) where: Base-Base interactions energy: -906.385 where: short stacking energy: -376.845 Base-Backbone interact. energy: -0.243 local terms energy: -418.445245 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -81.439 flat angles C4'-P-C4' energy: -90.597 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -131.094 Dist. restrs. and SS energy: 35.911 (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: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1126.916181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.916181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.823752 (E_RNA) where: Base-Base interactions energy: -815.764 where: short stacking energy: -325.622 Base-Backbone interact. energy: 1.721 local terms energy: -355.780379 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -56.319 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -105.799 Dist. restrs. and SS energy: 42.908 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1093.123955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.123955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.664179 (E_RNA) where: Base-Base interactions energy: -769.406 where: short stacking energy: -319.790 Base-Backbone interact. energy: 0.034 local terms energy: -363.292692 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -68.514 flat angles C4'-P-C4' energy: -83.070 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -116.389 Dist. restrs. and SS energy: 39.540 (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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1648.185088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.185088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.678983 (E_RNA) where: Base-Base interactions energy: -1149.613 where: short stacking energy: -481.762 Base-Backbone interact. energy: -1.995 local terms energy: -525.070844 where: bonds (distance) C4'-P energy: -82.730 bonds (distance) P-C4' energy: -90.872 flat angles C4'-P-C4' energy: -105.639 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -168.410 Dist. restrs. and SS energy: 28.494 (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: 385 Temperature: 0.950000 Total energy: -1563.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.149702 (E_RNA) where: Base-Base interactions energy: -1115.617 where: short stacking energy: -481.414 Base-Backbone interact. energy: -1.147 local terms energy: -478.384966 where: bonds (distance) C4'-P energy: -82.701 bonds (distance) P-C4' energy: -89.474 flat angles C4'-P-C4' energy: -91.930 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -159.176 Dist. restrs. and SS energy: 31.401 (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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1546.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.925152 (E_RNA) where: Base-Base interactions energy: -1110.836 where: short stacking energy: -467.958 Base-Backbone interact. energy: -0.480 local terms energy: -475.609840 where: bonds (distance) C4'-P energy: -68.613 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -103.755 flat angles P-C4'-P energy: -66.660 tors. eta vs tors. theta energy: -151.092 Dist. restrs. and SS energy: 40.853 (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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1485.769098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.769098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.832291 (E_RNA) where: Base-Base interactions energy: -1068.919 where: short stacking energy: -440.640 Base-Backbone interact. energy: 6.284 local terms energy: -460.197230 where: bonds (distance) C4'-P energy: -79.385 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -98.923 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -142.489 Dist. restrs. and SS energy: 37.063 (S_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: 385 Temperature: 1.100000 Total energy: -1408.025241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.025241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.899164 (E_RNA) where: Base-Base interactions energy: -994.969 where: short stacking energy: -414.159 Base-Backbone interact. energy: -0.461 local terms energy: -447.468511 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -83.779 flat angles C4'-P-C4' energy: -96.878 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -128.773 Dist. restrs. and SS energy: 34.874 (S_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: 385 Temperature: 1.150000 Total energy: -1364.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.788724 (E_RNA) where: Base-Base interactions energy: -972.468 where: short stacking energy: -400.228 Base-Backbone interact. energy: -0.520 local terms energy: -428.800170 where: bonds (distance) C4'-P energy: -76.728 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -94.255 flat angles P-C4'-P energy: -70.001 tors. eta vs tors. theta energy: -123.294 Dist. restrs. and SS energy: 36.968 (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: 385 Temperature: 1.200000 Total energy: -1300.517427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.517427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.382570 (E_RNA) where: Base-Base interactions energy: -930.778 where: short stacking energy: -384.890 Base-Backbone interact. energy: 0.909 local terms energy: -422.514016 where: bonds (distance) C4'-P energy: -81.105 bonds (distance) P-C4' energy: -69.391 flat angles C4'-P-C4' energy: -93.380 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -117.973 Dist. restrs. and SS energy: 51.865 (S_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: 385 Temperature: 1.250000 Total energy: -1323.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.133904 (E_RNA) where: Base-Base interactions energy: -961.552 where: short stacking energy: -393.006 Base-Backbone interact. energy: -1.060 local terms energy: -393.522093 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -70.797 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -139.876 Dist. restrs. and SS energy: 32.737 (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: 385 Temperature: 1.300000 Total energy: -1158.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.231258 (E_RNA) where: Base-Base interactions energy: -827.330 where: short stacking energy: -307.291 Base-Backbone interact. energy: -2.313 local terms energy: -374.588225 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -81.397 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -106.069 Dist. restrs. and SS energy: 45.971 (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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1113.997197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.997197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.825025 (E_RNA) where: Base-Base interactions energy: -778.093 where: short stacking energy: -317.806 Base-Backbone interact. energy: -1.300 local terms energy: -371.432127 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -108.984 Dist. restrs. and SS energy: 36.828 (S_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: 386 Temperature: 0.900000 Total energy: -1651.667195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.667195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.246163 (E_RNA) where: Base-Base interactions energy: -1158.502 where: short stacking energy: -474.753 Base-Backbone interact. energy: -1.763 local terms energy: -522.981313 where: bonds (distance) C4'-P energy: -92.255 bonds (distance) P-C4' energy: -100.930 flat angles C4'-P-C4' energy: -102.138 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -162.017 Dist. restrs. and SS energy: 31.579 (S_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: -1562.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.300597 (E_RNA) where: Base-Base interactions energy: -1111.743 where: short stacking energy: -461.729 Base-Backbone interact. energy: -1.371 local terms energy: -481.186931 where: bonds (distance) C4'-P energy: -86.770 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -153.934 Dist. restrs. and SS energy: 31.401 (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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1567.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.811627 (E_RNA) where: Base-Base interactions energy: -1112.174 where: short stacking energy: -464.421 Base-Backbone interact. energy: -1.887 local terms energy: -494.750823 where: bonds (distance) C4'-P energy: -85.225 bonds (distance) P-C4' energy: -100.763 flat angles C4'-P-C4' energy: -97.015 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -146.535 Dist. restrs. and SS energy: 41.023 (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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1469.432453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.432453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.731059 (E_RNA) where: Base-Base interactions energy: -1042.846 where: short stacking energy: -432.012 Base-Backbone interact. energy: -1.694 local terms energy: -462.190105 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -83.181 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -144.784 Dist. restrs. and SS energy: 37.299 (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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1410.038191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.038191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.764368 (E_RNA) where: Base-Base interactions energy: -999.577 where: short stacking energy: -387.562 Base-Backbone interact. energy: 0.506 local terms energy: -444.694044 where: bonds (distance) C4'-P energy: -78.500 bonds (distance) P-C4' energy: -87.616 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -128.890 Dist. restrs. and SS energy: 33.726 (S_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: 386 Temperature: 1.150000 Total energy: -1365.439645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.439645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.443055 (E_RNA) where: Base-Base interactions energy: -965.465 where: short stacking energy: -407.859 Base-Backbone interact. energy: -0.223 local terms energy: -435.754672 where: bonds (distance) C4'-P energy: -74.237 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -94.425 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -133.104 Dist. restrs. and SS energy: 36.003 (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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1406.501563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.501563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.986064 (E_RNA) where: Base-Base interactions energy: -1002.969 where: short stacking energy: -412.252 Base-Backbone interact. energy: -0.924 local terms energy: -438.093620 where: bonds (distance) C4'-P energy: -68.772 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -94.961 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -149.333 Dist. restrs. and SS energy: 35.485 (S_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: 386 Temperature: 1.250000 Total energy: -1214.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.692557 (E_RNA) where: Base-Base interactions energy: -878.046 where: short stacking energy: -359.324 Base-Backbone interact. energy: 1.234 local terms energy: -393.879917 where: bonds (distance) C4'-P energy: -73.679 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -98.125 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -118.916 Dist. restrs. and SS energy: 56.565 (S_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: 386 Temperature: 1.300000 Total energy: -1178.919995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.919995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.030262 (E_RNA) where: Base-Base interactions energy: -837.428 where: short stacking energy: -337.163 Base-Backbone interact. energy: -0.901 local terms energy: -396.701692 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -76.549 flat angles P-C4'-P energy: -52.260 tors. eta vs tors. theta energy: -117.626 Dist. restrs. and SS energy: 56.110 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1049.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.944193 (E_RNA) where: Base-Base interactions energy: -733.276 where: short stacking energy: -282.170 Base-Backbone interact. energy: -2.552 local terms energy: -364.116018 where: bonds (distance) C4'-P energy: -77.348 bonds (distance) P-C4' energy: -70.848 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -101.294 Dist. restrs. and SS energy: 50.171 (S_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: 387 Temperature: 0.900000 Total energy: -1660.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.796399 (E_RNA) where: Base-Base interactions energy: -1147.951 where: short stacking energy: -472.192 Base-Backbone interact. energy: -0.388 local terms energy: -545.457148 where: bonds (distance) C4'-P energy: -92.661 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -110.653 flat angles P-C4'-P energy: -84.874 tors. eta vs tors. theta energy: -164.895 Dist. restrs. and SS energy: 32.850 (S_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: -1583.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.291263 (E_RNA) where: Base-Base interactions energy: -1115.390 where: short stacking energy: -480.607 Base-Backbone interact. energy: -1.512 local terms energy: -496.389139 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -93.928 flat angles C4'-P-C4' energy: -99.014 flat angles P-C4'-P energy: -62.720 tors. eta vs tors. theta energy: -155.670 Dist. restrs. and SS energy: 29.744 (S_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: 387 Temperature: 1.000000 Total energy: -1549.010492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.010492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.751438 (E_RNA) where: Base-Base interactions energy: -1098.685 where: short stacking energy: -450.564 Base-Backbone interact. energy: -1.802 local terms energy: -492.264368 where: bonds (distance) C4'-P energy: -79.630 bonds (distance) P-C4' energy: -93.356 flat angles C4'-P-C4' energy: -101.916 flat angles P-C4'-P energy: -68.422 tors. eta vs tors. theta energy: -148.940 Dist. restrs. and SS energy: 43.741 (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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1473.933332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.933332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.856312 (E_RNA) where: Base-Base interactions energy: -1054.542 where: short stacking energy: -435.555 Base-Backbone interact. energy: 0.602 local terms energy: -455.915611 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -94.282 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -147.033 Dist. restrs. and SS energy: 35.923 (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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1409.887205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.887205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.947552 (E_RNA) where: Base-Base interactions energy: -994.230 where: short stacking energy: -411.493 Base-Backbone interact. energy: 0.673 local terms energy: -451.390937 where: bonds (distance) C4'-P energy: -72.835 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -143.469 Dist. restrs. and SS energy: 35.060 (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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1405.528650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.528650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.081940 (E_RNA) where: Base-Base interactions energy: -980.502 where: short stacking energy: -403.875 Base-Backbone interact. energy: -0.936 local terms energy: -448.644801 where: bonds (distance) C4'-P energy: -73.539 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -68.187 tors. eta vs tors. theta energy: -145.892 Dist. restrs. and SS energy: 24.553 (S_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: 387 Temperature: 1.200000 Total energy: -1340.122252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.122252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.410210 (E_RNA) where: Base-Base interactions energy: -966.612 where: short stacking energy: -378.761 Base-Backbone interact. energy: 4.229 local terms energy: -412.027732 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -82.665 flat angles C4'-P-C4' energy: -87.995 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -126.647 Dist. restrs. and SS energy: 34.288 (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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1218.648223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.648223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.761320 (E_RNA) where: Base-Base interactions energy: -876.588 where: short stacking energy: -355.765 Base-Backbone interact. energy: -1.450 local terms energy: -394.723801 where: bonds (distance) C4'-P energy: -74.567 bonds (distance) P-C4' energy: -72.332 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -127.020 Dist. restrs. and SS energy: 54.113 (S_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: 387 Temperature: 1.300000 Total energy: -1148.522789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.522789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.392806 (E_RNA) where: Base-Base interactions energy: -815.896 where: short stacking energy: -331.913 Base-Backbone interact. energy: -3.265 local terms energy: -387.231878 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -75.679 flat angles C4'-P-C4' energy: -85.068 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -107.661 Dist. restrs. and SS energy: 57.870 (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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1139.929727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.929727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.287342 (E_RNA) where: Base-Base interactions energy: -829.812 where: short stacking energy: -332.886 Base-Backbone interact. energy: -0.664 local terms energy: -358.811302 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -81.276 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -106.997 Dist. restrs. and SS energy: 49.358 (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: 388 Temperature: 0.900000 Total energy: -1630.655592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.655592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.932718 (E_RNA) where: Base-Base interactions energy: -1148.324 where: short stacking energy: -474.675 Base-Backbone interact. energy: -0.416 local terms energy: -513.191974 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -92.329 flat angles C4'-P-C4' energy: -104.988 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -156.030 Dist. restrs. and SS energy: 31.277 (S_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: -1591.214163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.214163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.342084 (E_RNA) where: Base-Base interactions energy: -1109.172 where: short stacking energy: -468.797 Base-Backbone interact. energy: -0.871 local terms energy: -511.299802 where: bonds (distance) C4'-P energy: -86.116 bonds (distance) P-C4' energy: -91.320 flat angles C4'-P-C4' energy: -100.782 flat angles P-C4'-P energy: -67.077 tors. eta vs tors. theta energy: -166.004 Dist. restrs. and SS energy: 30.128 (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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1556.002534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.002534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.489395 (E_RNA) where: Base-Base interactions energy: -1108.290 where: short stacking energy: -466.706 Base-Backbone interact. energy: 2.807 local terms energy: -494.006062 where: bonds (distance) C4'-P energy: -88.875 bonds (distance) P-C4' energy: -86.731 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -75.086 tors. eta vs tors. theta energy: -153.863 Dist. restrs. and SS energy: 43.487 (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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1483.578908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.578908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.900004 (E_RNA) where: Base-Base interactions energy: -1054.021 where: short stacking energy: -453.874 Base-Backbone interact. energy: 0.547 local terms energy: -465.425753 where: bonds (distance) C4'-P energy: -86.005 bonds (distance) P-C4' energy: -82.191 flat angles C4'-P-C4' energy: -89.497 flat angles P-C4'-P energy: -58.165 tors. eta vs tors. theta energy: -149.568 Dist. restrs. and SS energy: 35.321 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1405.420195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.420195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.146303 (E_RNA) where: Base-Base interactions energy: -982.318 where: short stacking energy: -415.835 Base-Backbone interact. energy: 1.425 local terms energy: -453.253929 where: bonds (distance) C4'-P energy: -85.244 bonds (distance) P-C4' energy: -78.772 flat angles C4'-P-C4' energy: -91.521 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -143.455 Dist. restrs. and SS energy: 28.726 (S_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: 388 Temperature: 1.150000 Total energy: -1395.582977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.582977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.150109 (E_RNA) where: Base-Base interactions energy: -970.275 where: short stacking energy: -395.782 Base-Backbone interact. energy: -0.881 local terms energy: -460.994984 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -100.617 flat angles P-C4'-P energy: -66.543 tors. eta vs tors. theta energy: -138.567 Dist. restrs. and SS energy: 36.567 (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: 388 Temperature: 1.200000 Total energy: -1292.945644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.629519 (E_RNA) where: Base-Base interactions energy: -928.240 where: short stacking energy: -381.579 Base-Backbone interact. energy: 1.009 local terms energy: -402.398960 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -84.803 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -58.483 tors. eta vs tors. theta energy: -128.426 Dist. restrs. and SS energy: 36.684 (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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1205.134676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.134676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.659428 (E_RNA) where: Base-Base interactions energy: -860.733 where: short stacking energy: -350.284 Base-Backbone interact. energy: -0.625 local terms energy: -396.301594 where: bonds (distance) C4'-P energy: -76.558 bonds (distance) P-C4' energy: -70.287 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -112.317 Dist. restrs. and SS energy: 52.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1193.722042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.722042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.097378 (E_RNA) where: Base-Base interactions energy: -842.274 where: short stacking energy: -362.332 Base-Backbone interact. energy: 1.214 local terms energy: -391.037489 where: bonds (distance) C4'-P energy: -72.895 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -113.057 Dist. restrs. and SS energy: 38.375 (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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1129.668426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.668426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.416262 (E_RNA) where: Base-Base interactions energy: -836.413 where: short stacking energy: -327.409 Base-Backbone interact. energy: 0.561 local terms energy: -345.564055 where: bonds (distance) C4'-P energy: -66.144 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -111.281 Dist. restrs. and SS energy: 51.748 (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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1645.600176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.148470 (E_RNA) where: Base-Base interactions energy: -1148.987 where: short stacking energy: -481.759 Base-Backbone interact. energy: -0.127 local terms energy: -525.033858 where: bonds (distance) C4'-P energy: -96.427 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -108.807 flat angles P-C4'-P energy: -71.118 tors. eta vs tors. theta energy: -160.585 Dist. restrs. and SS energy: 28.548 (S_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: 389 Temperature: 0.950000 Total energy: -1586.719497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.719497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.797102 (E_RNA) where: Base-Base interactions energy: -1107.774 where: short stacking energy: -452.407 Base-Backbone interact. energy: -1.120 local terms energy: -517.903115 where: bonds (distance) C4'-P energy: -88.384 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -101.127 flat angles P-C4'-P energy: -74.910 tors. eta vs tors. theta energy: -158.955 Dist. restrs. and SS energy: 40.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1556.879363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.879363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.733671 (E_RNA) where: Base-Base interactions energy: -1080.534 where: short stacking energy: -467.576 Base-Backbone interact. energy: -2.393 local terms energy: -506.806397 where: bonds (distance) C4'-P energy: -92.199 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -106.769 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -162.241 Dist. restrs. and SS energy: 32.854 (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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1489.555407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.555407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.026472 (E_RNA) where: Base-Base interactions energy: -1064.869 where: short stacking energy: -429.214 Base-Backbone interact. energy: -0.291 local terms energy: -460.866653 where: bonds (distance) C4'-P energy: -88.867 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -88.806 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -142.004 Dist. restrs. and SS energy: 36.471 (S_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: 389 Temperature: 1.100000 Total energy: -1425.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.395685 (E_RNA) where: Base-Base interactions energy: -1016.168 where: short stacking energy: -416.104 Base-Backbone interact. energy: 4.198 local terms energy: -442.426033 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -87.055 flat angles C4'-P-C4' energy: -93.890 flat angles P-C4'-P energy: -59.344 tors. eta vs tors. theta energy: -136.970 Dist. restrs. and SS energy: 28.960 (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: 389 Temperature: 1.150000 Total energy: -1334.646036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.646036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.898789 (E_RNA) where: Base-Base interactions energy: -929.344 where: short stacking energy: -396.315 Base-Backbone interact. energy: 0.103 local terms energy: -437.658114 where: bonds (distance) C4'-P energy: -76.792 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -94.705 flat angles P-C4'-P energy: -58.578 tors. eta vs tors. theta energy: -126.001 Dist. restrs. and SS energy: 32.253 (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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1311.672962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.672962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.350801 (E_RNA) where: Base-Base interactions energy: -941.823 where: short stacking energy: -403.207 Base-Backbone interact. energy: -0.694 local terms energy: -403.834622 where: bonds (distance) C4'-P energy: -69.015 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -134.294 Dist. restrs. and SS energy: 34.678 (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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1211.252110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.080352 (E_RNA) where: Base-Base interactions energy: -851.631 where: short stacking energy: -343.595 Base-Backbone interact. energy: -0.755 local terms energy: -400.693794 where: bonds (distance) C4'-P energy: -67.430 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -59.130 tors. eta vs tors. theta energy: -115.018 Dist. restrs. and SS energy: 41.828 (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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1124.593156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.593156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.273980 (E_RNA) where: Base-Base interactions energy: -788.627 where: short stacking energy: -326.940 Base-Backbone interact. energy: -0.071 local terms energy: -393.575656 where: bonds (distance) C4'-P energy: -74.892 bonds (distance) P-C4' energy: -91.147 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -102.887 Dist. restrs. and SS energy: 57.681 (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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1040.428554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.428554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.678231 (E_RNA) where: Base-Base interactions energy: -719.946 where: short stacking energy: -296.993 Base-Backbone interact. energy: 4.118 local terms energy: -373.849641 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -91.297 Dist. restrs. and SS energy: 49.250 (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: 390 Temperature: 0.900000 Total energy: -1643.759661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.759661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.090785 (E_RNA) where: Base-Base interactions energy: -1161.820 where: short stacking energy: -484.606 Base-Backbone interact. energy: -1.493 local terms energy: -511.777598 where: bonds (distance) C4'-P energy: -87.996 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -105.104 flat angles P-C4'-P energy: -72.649 tors. eta vs tors. theta energy: -159.534 Dist. restrs. and SS energy: 31.331 (S_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: 390 Temperature: 0.950000 Total energy: -1587.666115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.666115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.004590 (E_RNA) where: Base-Base interactions energy: -1127.385 where: short stacking energy: -469.330 Base-Backbone interact. energy: -0.082 local terms energy: -497.538126 where: bonds (distance) C4'-P energy: -79.662 bonds (distance) P-C4' energy: -92.614 flat angles C4'-P-C4' energy: -97.600 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -151.738 Dist. restrs. and SS energy: 37.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1555.114813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.114813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.429947 (E_RNA) where: Base-Base interactions energy: -1089.257 where: short stacking energy: -452.633 Base-Backbone interact. energy: 1.024 local terms energy: -500.196784 where: bonds (distance) C4'-P energy: -82.661 bonds (distance) P-C4' energy: -87.835 flat angles C4'-P-C4' energy: -96.952 flat angles P-C4'-P energy: -78.944 tors. eta vs tors. theta energy: -153.805 Dist. restrs. and SS energy: 33.315 (S_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: 390 Temperature: 1.050000 Total energy: -1494.562235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.562235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.075097 (E_RNA) where: Base-Base interactions energy: -1062.274 where: short stacking energy: -426.680 Base-Backbone interact. energy: -1.778 local terms energy: -465.023090 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -93.182 flat angles C4'-P-C4' energy: -84.819 flat angles P-C4'-P energy: -65.933 tors. eta vs tors. theta energy: -151.694 Dist. restrs. and SS energy: 34.513 (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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1384.174896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.174896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.495051 (E_RNA) where: Base-Base interactions energy: -965.546 where: short stacking energy: -392.872 Base-Backbone interact. energy: -1.452 local terms energy: -453.497310 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -77.766 flat angles C4'-P-C4' energy: -89.911 flat angles P-C4'-P energy: -62.338 tors. eta vs tors. theta energy: -135.003 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1357.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.623986 (E_RNA) where: Base-Base interactions energy: -964.343 where: short stacking energy: -389.264 Base-Backbone interact. energy: -0.172 local terms energy: -429.108870 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -83.097 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -125.299 Dist. restrs. and SS energy: 36.302 (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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1342.580154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.580154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.138079 (E_RNA) where: Base-Base interactions energy: -958.419 where: short stacking energy: -404.380 Base-Backbone interact. energy: -0.358 local terms energy: -421.361179 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -93.192 flat angles P-C4'-P energy: -62.591 tors. eta vs tors. theta energy: -145.713 Dist. restrs. and SS energy: 37.558 (S_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: 390 Temperature: 1.250000 Total energy: -1245.502947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.502947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.674024 (E_RNA) where: Base-Base interactions energy: -875.221 where: short stacking energy: -372.423 Base-Backbone interact. energy: 3.282 local terms energy: -419.734853 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -80.351 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -132.440 Dist. restrs. and SS energy: 46.171 (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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1204.277214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.277214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.543602 (E_RNA) where: Base-Base interactions energy: -838.532 where: short stacking energy: -346.754 Base-Backbone interact. energy: 0.171 local terms energy: -417.182551 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -77.990 flat angles C4'-P-C4' energy: -89.650 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -118.601 Dist. restrs. and SS energy: 51.266 (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: 390 Temperature: 1.350000 Total energy: -1070.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.213899 (E_RNA) where: Base-Base interactions energy: -749.823 where: short stacking energy: -301.620 Base-Backbone interact. energy: -0.025 local terms energy: -368.365723 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -78.715 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 47.593 (S_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: 391 Temperature: 0.900000 Total energy: -1632.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.293403 (E_RNA) where: Base-Base interactions energy: -1143.437 where: short stacking energy: -473.360 Base-Backbone interact. energy: -1.731 local terms energy: -517.125836 where: bonds (distance) C4'-P energy: -91.481 bonds (distance) P-C4' energy: -82.050 flat angles C4'-P-C4' energy: -102.559 flat angles P-C4'-P energy: -77.889 tors. eta vs tors. theta energy: -163.146 Dist. restrs. and SS energy: 29.948 (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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1566.931454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.931454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.634697 (E_RNA) where: Base-Base interactions energy: -1086.584 where: short stacking energy: -455.749 Base-Backbone interact. energy: -1.563 local terms energy: -507.488229 where: bonds (distance) C4'-P energy: -81.354 bonds (distance) P-C4' energy: -87.761 flat angles C4'-P-C4' energy: -106.552 flat angles P-C4'-P energy: -75.119 tors. eta vs tors. theta energy: -156.702 Dist. restrs. and SS energy: 28.703 (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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1554.321798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.321798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.242707 (E_RNA) where: Base-Base interactions energy: -1110.774 where: short stacking energy: -464.261 Base-Backbone interact. energy: -1.159 local terms energy: -483.309458 where: bonds (distance) C4'-P energy: -85.706 bonds (distance) P-C4' energy: -76.868 flat angles C4'-P-C4' energy: -98.441 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -155.851 Dist. restrs. and SS energy: 40.921 (S_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: 391 Temperature: 1.050000 Total energy: -1479.618823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.618823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.854445 (E_RNA) where: Base-Base interactions energy: -1036.873 where: short stacking energy: -426.607 Base-Backbone interact. energy: 3.154 local terms energy: -480.135043 where: bonds (distance) C4'-P energy: -81.693 bonds (distance) P-C4' energy: -90.530 flat angles C4'-P-C4' energy: -96.191 flat angles P-C4'-P energy: -66.360 tors. eta vs tors. theta energy: -145.361 Dist. restrs. and SS energy: 34.236 (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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1381.013384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.866150 (E_RNA) where: Base-Base interactions energy: -989.966 where: short stacking energy: -400.109 Base-Backbone interact. energy: -2.068 local terms energy: -423.832304 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -69.041 flat angles C4'-P-C4' energy: -82.794 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -134.846 Dist. restrs. and SS energy: 34.853 (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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1347.686964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.686964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.937036 (E_RNA) where: Base-Base interactions energy: -941.357 where: short stacking energy: -383.396 Base-Backbone interact. energy: -1.558 local terms energy: -443.021934 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -82.079 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -132.277 Dist. restrs. and SS energy: 38.250 (S_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: 391 Temperature: 1.200000 Total energy: -1308.426299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.426299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.173237 (E_RNA) where: Base-Base interactions energy: -938.992 where: short stacking energy: -368.596 Base-Backbone interact. energy: -1.260 local terms energy: -406.921518 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -88.702 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -119.905 Dist. restrs. and SS energy: 38.747 (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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1235.652268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.652268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.511454 (E_RNA) where: Base-Base interactions energy: -880.747 where: short stacking energy: -361.932 Base-Backbone interact. energy: -0.900 local terms energy: -402.863727 where: bonds (distance) C4'-P energy: -75.254 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -98.171 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -118.381 Dist. restrs. and SS energy: 48.859 (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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1235.964273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.964273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.085099 (E_RNA) where: Base-Base interactions energy: -901.053 where: short stacking energy: -377.015 Base-Backbone interact. energy: -1.386 local terms energy: -381.645921 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -125.898 Dist. restrs. and SS energy: 48.121 (S_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: 391 Temperature: 1.350000 Total energy: -1089.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.237733 (E_RNA) where: Base-Base interactions energy: -773.308 where: short stacking energy: -311.127 Base-Backbone interact. energy: -2.044 local terms energy: -366.886131 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -73.897 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -95.414 Dist. restrs. and SS energy: 52.809 (S_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: -1627.057753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.057753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.700057 (E_RNA) where: Base-Base interactions energy: -1140.233 where: short stacking energy: -488.247 Base-Backbone interact. energy: -0.877 local terms energy: -518.590016 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -84.532 flat angles C4'-P-C4' energy: -102.947 flat angles P-C4'-P energy: -77.680 tors. eta vs tors. theta energy: -157.794 Dist. restrs. and SS energy: 32.642 (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: 392 Temperature: 0.950000 Total energy: -1583.620659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.620659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.305365 (E_RNA) where: Base-Base interactions energy: -1109.023 where: short stacking energy: -466.207 Base-Backbone interact. energy: -0.636 local terms energy: -504.645669 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -105.698 flat angles P-C4'-P energy: -77.143 tors. eta vs tors. theta energy: -149.219 Dist. restrs. and SS energy: 30.685 (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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1534.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.821901 (E_RNA) where: Base-Base interactions energy: -1104.326 where: short stacking energy: -442.579 Base-Backbone interact. energy: -0.993 local terms energy: -472.503104 where: bonds (distance) C4'-P energy: -77.942 bonds (distance) P-C4' energy: -93.397 flat angles C4'-P-C4' energy: -91.560 flat angles P-C4'-P energy: -62.023 tors. eta vs tors. theta energy: -147.581 Dist. restrs. and SS energy: 43.435 (S_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: 392 Temperature: 1.050000 Total energy: -1493.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.048369 (E_RNA) where: Base-Base interactions energy: -1038.364 where: short stacking energy: -421.648 Base-Backbone interact. energy: 2.183 local terms energy: -489.867207 where: bonds (distance) C4'-P energy: -93.144 bonds (distance) P-C4' energy: -85.224 flat angles C4'-P-C4' energy: -93.468 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -147.543 Dist. restrs. and SS energy: 32.137 (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: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1370.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.845511 (E_RNA) where: Base-Base interactions energy: -960.644 where: short stacking energy: -383.111 Base-Backbone interact. energy: -0.477 local terms energy: -439.724157 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -88.000 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -59.742 tors. eta vs tors. theta energy: -134.708 Dist. restrs. and SS energy: 30.708 (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: 392 Temperature: 1.150000 Total energy: -1337.841896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.841896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.857606 (E_RNA) where: Base-Base interactions energy: -940.739 where: short stacking energy: -390.825 Base-Backbone interact. energy: -0.513 local terms energy: -439.605075 where: bonds (distance) C4'-P energy: -86.024 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -49.597 tors. eta vs tors. theta energy: -130.764 Dist. restrs. and SS energy: 43.016 (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: 392 Temperature: 1.200000 Total energy: -1309.299688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.299688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.615272 (E_RNA) where: Base-Base interactions energy: -938.247 where: short stacking energy: -359.141 Base-Backbone interact. energy: -1.810 local terms energy: -403.558222 where: bonds (distance) C4'-P energy: -82.726 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -121.035 Dist. restrs. and SS energy: 34.316 (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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1257.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.677777 (E_RNA) where: Base-Base interactions energy: -902.274 where: short stacking energy: -359.873 Base-Backbone interact. energy: -1.969 local terms energy: -398.434946 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -84.210 flat angles P-C4'-P energy: -53.643 tors. eta vs tors. theta energy: -121.743 Dist. restrs. and SS energy: 44.793 (S_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: 392 Temperature: 1.300000 Total energy: -1119.561842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.561842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.235441 (E_RNA) where: Base-Base interactions energy: -814.329 where: short stacking energy: -321.757 Base-Backbone interact. energy: -2.646 local terms energy: -357.260841 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -97.326 Dist. restrs. and SS energy: 54.674 (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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1143.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.326507 (E_RNA) where: Base-Base interactions energy: -812.153 where: short stacking energy: -326.713 Base-Backbone interact. energy: -2.187 local terms energy: -368.987340 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -119.689 Dist. restrs. and SS energy: 40.304 (S_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: -1631.042880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.289927 (E_RNA) where: Base-Base interactions energy: -1142.056 where: short stacking energy: -478.276 Base-Backbone interact. energy: -1.496 local terms energy: -518.737661 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -94.802 flat angles C4'-P-C4' energy: -108.128 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -163.923 Dist. restrs. and SS energy: 31.247 (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: 393 Temperature: 0.950000 Total energy: -1580.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.854204 (E_RNA) where: Base-Base interactions energy: -1106.345 where: short stacking energy: -464.894 Base-Backbone interact. energy: -1.085 local terms energy: -504.423910 where: bonds (distance) C4'-P energy: -90.173 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -109.716 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -156.050 Dist. restrs. and SS energy: 31.255 (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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1581.251349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.251349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.991303 (E_RNA) where: Base-Base interactions energy: -1126.398 where: short stacking energy: -471.809 Base-Backbone interact. energy: -0.924 local terms energy: -493.669484 where: bonds (distance) C4'-P energy: -87.840 bonds (distance) P-C4' energy: -84.726 flat angles C4'-P-C4' energy: -93.763 flat angles P-C4'-P energy: -70.162 tors. eta vs tors. theta energy: -157.179 Dist. restrs. and SS energy: 39.740 (S_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: 393 Temperature: 1.050000 Total energy: -1491.944539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.944539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.377911 (E_RNA) where: Base-Base interactions energy: -1055.255 where: short stacking energy: -435.637 Base-Backbone interact. energy: -1.130 local terms energy: -468.993515 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -92.750 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -149.142 Dist. restrs. and SS energy: 33.433 (S_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: 393 Temperature: 1.100000 Total energy: -1420.881029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.881029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.765427 (E_RNA) where: Base-Base interactions energy: -1012.402 where: short stacking energy: -415.530 Base-Backbone interact. energy: -0.077 local terms energy: -446.286670 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -80.267 flat angles C4'-P-C4' energy: -95.059 flat angles P-C4'-P energy: -60.662 tors. eta vs tors. theta energy: -143.194 Dist. restrs. and SS energy: 37.884 (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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1378.926340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.926340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.228408 (E_RNA) where: Base-Base interactions energy: -980.022 where: short stacking energy: -389.825 Base-Backbone interact. energy: 0.673 local terms energy: -433.879262 where: bonds (distance) C4'-P energy: -91.133 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -84.760 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -130.003 Dist. restrs. and SS energy: 34.302 (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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1274.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.010496 (E_RNA) where: Base-Base interactions energy: -894.763 where: short stacking energy: -373.108 Base-Backbone interact. energy: -2.048 local terms energy: -417.199513 where: bonds (distance) C4'-P energy: -72.668 bonds (distance) P-C4' energy: -83.791 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -51.840 tors. eta vs tors. theta energy: -119.829 Dist. restrs. and SS energy: 39.152 (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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1211.235120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.235120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.927073 (E_RNA) where: Base-Base interactions energy: -862.726 where: short stacking energy: -366.010 Base-Backbone interact. energy: 1.683 local terms energy: -393.883815 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -54.920 tors. eta vs tors. theta energy: -116.855 Dist. restrs. and SS energy: 43.692 (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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1139.022621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.022621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.014916 (E_RNA) where: Base-Base interactions energy: -840.260 where: short stacking energy: -337.724 Base-Backbone interact. energy: -1.200 local terms energy: -344.555355 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -65.711 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -108.972 Dist. restrs. and SS energy: 46.992 (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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1125.938514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.938514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.578476 (E_RNA) where: Base-Base interactions energy: -779.181 where: short stacking energy: -305.508 Base-Backbone interact. energy: -1.227 local terms energy: -398.171151 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -105.780 Dist. restrs. and SS energy: 52.640 (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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1643.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.704414 (E_RNA) where: Base-Base interactions energy: -1156.720 where: short stacking energy: -483.024 Base-Backbone interact. energy: 2.984 local terms energy: -521.968395 where: bonds (distance) C4'-P energy: -81.514 bonds (distance) P-C4' energy: -93.125 flat angles C4'-P-C4' energy: -104.050 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -166.732 Dist. restrs. and SS energy: 31.752 (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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1590.375506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.375506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.675872 (E_RNA) where: Base-Base interactions energy: -1122.763 where: short stacking energy: -464.647 Base-Backbone interact. energy: -2.205 local terms energy: -495.707703 where: bonds (distance) C4'-P energy: -79.968 bonds (distance) P-C4' energy: -88.695 flat angles C4'-P-C4' energy: -96.721 flat angles P-C4'-P energy: -67.681 tors. eta vs tors. theta energy: -162.642 Dist. restrs. and SS energy: 30.300 (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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1542.519398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.519398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.650473 (E_RNA) where: Base-Base interactions energy: -1085.974 where: short stacking energy: -467.342 Base-Backbone interact. energy: -1.717 local terms energy: -496.958987 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -87.022 flat angles C4'-P-C4' energy: -99.719 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -152.825 Dist. restrs. and SS energy: 42.131 (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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1489.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.722613 (E_RNA) where: Base-Base interactions energy: -1066.208 where: short stacking energy: -440.848 Base-Backbone interact. energy: 4.025 local terms energy: -463.540118 where: bonds (distance) C4'-P energy: -72.039 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -102.932 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -138.851 Dist. restrs. and SS energy: 35.739 (S_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: 394 Temperature: 1.100000 Total energy: -1434.353273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.353273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.760384 (E_RNA) where: Base-Base interactions energy: -1023.590 where: short stacking energy: -423.732 Base-Backbone interact. energy: -0.091 local terms energy: -444.079166 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -89.899 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -140.793 Dist. restrs. and SS energy: 33.407 (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: 394 Temperature: 1.150000 Total energy: -1346.477286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.477286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.198881 (E_RNA) where: Base-Base interactions energy: -969.038 where: short stacking energy: -393.902 Base-Backbone interact. energy: -1.457 local terms energy: -410.703108 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -83.267 flat angles C4'-P-C4' energy: -87.260 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -127.024 Dist. restrs. and SS energy: 34.722 (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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1281.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.929136 (E_RNA) where: Base-Base interactions energy: -879.023 where: short stacking energy: -358.177 Base-Backbone interact. energy: -1.460 local terms energy: -440.445609 where: bonds (distance) C4'-P energy: -82.082 bonds (distance) P-C4' energy: -81.477 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -126.749 Dist. restrs. and SS energy: 39.854 (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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1255.928447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.928447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.886125 (E_RNA) where: Base-Base interactions energy: -899.022 where: short stacking energy: -369.883 Base-Backbone interact. energy: -1.349 local terms energy: -394.514525 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -85.178 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -124.419 Dist. restrs. and SS energy: 38.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1217.876959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.876959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.062460 (E_RNA) where: Base-Base interactions energy: -879.589 where: short stacking energy: -359.183 Base-Backbone interact. energy: 7.910 local terms energy: -389.383983 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -79.375 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -116.236 Dist. restrs. and SS energy: 43.186 (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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1052.853733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.853733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.767571 (E_RNA) where: Base-Base interactions energy: -766.779 where: short stacking energy: -310.343 Base-Backbone interact. energy: 2.722 local terms energy: -350.710886 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: 61.914 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1651.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.148654 (E_RNA) where: Base-Base interactions energy: -1170.810 where: short stacking energy: -485.347 Base-Backbone interact. energy: -0.549 local terms energy: -509.789695 where: bonds (distance) C4'-P energy: -87.081 bonds (distance) P-C4' energy: -83.352 flat angles C4'-P-C4' energy: -104.550 flat angles P-C4'-P energy: -73.568 tors. eta vs tors. theta energy: -161.239 Dist. restrs. and SS energy: 29.959 (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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1580.376891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.376891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.652285 (E_RNA) where: Base-Base interactions energy: -1122.132 where: short stacking energy: -465.790 Base-Backbone interact. energy: -0.770 local terms energy: -489.750981 where: bonds (distance) C4'-P energy: -82.237 bonds (distance) P-C4' energy: -93.023 flat angles C4'-P-C4' energy: -97.642 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -154.368 Dist. restrs. and SS energy: 32.275 (S_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: 395 Temperature: 1.000000 Total energy: -1531.704960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.704960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.891641 (E_RNA) where: Base-Base interactions energy: -1086.234 where: short stacking energy: -449.590 Base-Backbone interact. energy: -1.465 local terms energy: -483.192761 where: bonds (distance) C4'-P energy: -84.778 bonds (distance) P-C4' energy: -77.388 flat angles C4'-P-C4' energy: -105.349 flat angles P-C4'-P energy: -67.286 tors. eta vs tors. theta energy: -148.393 Dist. restrs. and SS energy: 39.187 (S_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: 395 Temperature: 1.050000 Total energy: -1474.698521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.698521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.304388 (E_RNA) where: Base-Base interactions energy: -1045.436 where: short stacking energy: -429.812 Base-Backbone interact. energy: -1.673 local terms energy: -460.195812 where: bonds (distance) C4'-P energy: -81.108 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -69.470 tors. eta vs tors. theta energy: -140.532 Dist. restrs. and SS energy: 32.606 (S_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: 395 Temperature: 1.100000 Total energy: -1430.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.766413 (E_RNA) where: Base-Base interactions energy: -1017.980 where: short stacking energy: -419.673 Base-Backbone interact. energy: 0.888 local terms energy: -449.674687 where: bonds (distance) C4'-P energy: -86.555 bonds (distance) P-C4' energy: -74.225 flat angles C4'-P-C4' energy: -88.954 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -140.438 Dist. restrs. and SS energy: 35.836 (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: 395 Temperature: 1.150000 Total energy: -1365.581625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.805581 (E_RNA) where: Base-Base interactions energy: -975.503 where: short stacking energy: -376.502 Base-Backbone interact. energy: 1.400 local terms energy: -425.702479 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -78.510 flat angles C4'-P-C4' energy: -97.037 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -131.052 Dist. restrs. and SS energy: 34.224 (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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1263.039156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.039156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.638393 (E_RNA) where: Base-Base interactions energy: -901.830 where: short stacking energy: -360.847 Base-Backbone interact. energy: -1.465 local terms energy: -399.342995 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -83.556 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -118.680 Dist. restrs. and SS energy: 39.599 (S_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: 395 Temperature: 1.250000 Total energy: -1277.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.194172 (E_RNA) where: Base-Base interactions energy: -890.865 where: short stacking energy: -366.153 Base-Backbone interact. energy: -1.023 local terms energy: -424.305784 where: bonds (distance) C4'-P energy: -75.032 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -86.622 flat angles P-C4'-P energy: -59.853 tors. eta vs tors. theta energy: -136.958 Dist. restrs. and SS energy: 38.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1183.169099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.170872 (E_RNA) where: Base-Base interactions energy: -815.380 where: short stacking energy: -351.662 Base-Backbone interact. energy: -0.811 local terms energy: -405.979632 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -69.562 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -122.326 Dist. restrs. and SS energy: 39.002 (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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1015.120776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.120776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.835396 (E_RNA) where: Base-Base interactions energy: -731.943 where: short stacking energy: -289.924 Base-Backbone interact. energy: -0.375 local terms energy: -336.517236 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -73.162 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -91.179 Dist. restrs. and SS energy: 53.715 (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: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1651.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.619672 (E_RNA) where: Base-Base interactions energy: -1166.530 where: short stacking energy: -480.663 Base-Backbone interact. energy: -3.044 local terms energy: -511.046192 where: bonds (distance) C4'-P energy: -101.633 bonds (distance) P-C4' energy: -84.512 flat angles C4'-P-C4' energy: -95.638 flat angles P-C4'-P energy: -64.512 tors. eta vs tors. theta energy: -164.751 Dist. restrs. and SS energy: 29.062 (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: 396 Temperature: 0.950000 Total energy: -1582.613458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.613458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.031515 (E_RNA) where: Base-Base interactions energy: -1114.244 where: short stacking energy: -452.051 Base-Backbone interact. energy: -1.812 local terms energy: -496.975455 where: bonds (distance) C4'-P energy: -85.390 bonds (distance) P-C4' energy: -82.611 flat angles C4'-P-C4' energy: -105.778 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -151.665 Dist. restrs. and SS energy: 30.418 (S_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: 396 Temperature: 1.000000 Total energy: -1560.823252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.823252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.998262 (E_RNA) where: Base-Base interactions energy: -1095.982 where: short stacking energy: -466.541 Base-Backbone interact. energy: -1.966 local terms energy: -503.050104 where: bonds (distance) C4'-P energy: -81.985 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -95.022 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -160.036 Dist. restrs. and SS energy: 40.175 (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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1472.715987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.715987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.206398 (E_RNA) where: Base-Base interactions energy: -1049.233 where: short stacking energy: -435.372 Base-Backbone interact. energy: -0.704 local terms energy: -459.269483 where: bonds (distance) C4'-P energy: -86.787 bonds (distance) P-C4' energy: -71.635 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -66.398 tors. eta vs tors. theta energy: -135.842 Dist. restrs. and SS energy: 36.490 (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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1417.534406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.534406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.677304 (E_RNA) where: Base-Base interactions energy: -1002.237 where: short stacking energy: -430.292 Base-Backbone interact. energy: -0.665 local terms energy: -454.775137 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -90.167 flat angles C4'-P-C4' energy: -95.194 flat angles P-C4'-P energy: -66.089 tors. eta vs tors. theta energy: -141.364 Dist. restrs. and SS energy: 40.143 (S_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: 396 Temperature: 1.150000 Total energy: -1327.694440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.694440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.908742 (E_RNA) where: Base-Base interactions energy: -935.567 where: short stacking energy: -380.888 Base-Backbone interact. energy: -0.583 local terms energy: -427.757936 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -77.289 tors. eta vs tors. theta energy: -125.214 Dist. restrs. and SS energy: 36.214 (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: 396 Temperature: 1.200000 Total energy: -1310.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.014112 (E_RNA) where: Base-Base interactions energy: -936.027 where: short stacking energy: -404.282 Base-Backbone interact. energy: 0.601 local terms energy: -410.588047 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -94.023 flat angles C4'-P-C4' energy: -86.627 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -124.129 Dist. restrs. and SS energy: 35.908 (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: 396 Temperature: 1.250000 Total energy: -1233.433156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.433156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.958205 (E_RNA) where: Base-Base interactions energy: -862.439 where: short stacking energy: -347.687 Base-Backbone interact. energy: -1.246 local terms energy: -412.272651 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -88.211 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -131.973 Dist. restrs. and SS energy: 42.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1238.493384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.493384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.786547 (E_RNA) where: Base-Base interactions energy: -880.635 where: short stacking energy: -352.453 Base-Backbone interact. energy: -1.139 local terms energy: -403.013108 where: bonds (distance) C4'-P energy: -78.519 bonds (distance) P-C4' energy: -74.947 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -124.184 Dist. restrs. and SS energy: 46.293 (S_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: 396 Temperature: 1.350000 Total energy: -1057.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.202082 (E_RNA) where: Base-Base interactions energy: -751.519 where: short stacking energy: -293.246 Base-Backbone interact. energy: 3.841 local terms energy: -361.524531 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -72.473 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -103.283 Dist. restrs. and SS energy: 51.990 (S_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: -1628.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.842948 (E_RNA) where: Base-Base interactions energy: -1140.611 where: short stacking energy: -496.559 Base-Backbone interact. energy: 1.262 local terms energy: -518.493981 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -87.549 flat angles C4'-P-C4' energy: -104.245 flat angles P-C4'-P energy: -74.069 tors. eta vs tors. theta energy: -165.070 Dist. restrs. and SS energy: 28.905 (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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1599.211859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.211859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.904339 (E_RNA) where: Base-Base interactions energy: -1140.077 where: short stacking energy: -466.388 Base-Backbone interact. energy: -0.820 local terms energy: -499.006658 where: bonds (distance) C4'-P energy: -78.762 bonds (distance) P-C4' energy: -94.390 flat angles C4'-P-C4' energy: -99.618 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -155.475 Dist. restrs. and SS energy: 40.692 (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: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1543.005423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.005423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.640064 (E_RNA) where: Base-Base interactions energy: -1077.716 where: short stacking energy: -454.794 Base-Backbone interact. energy: -0.127 local terms energy: -495.796944 where: bonds (distance) C4'-P energy: -72.292 bonds (distance) P-C4' energy: -94.359 flat angles C4'-P-C4' energy: -100.103 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -157.623 Dist. restrs. and SS energy: 30.635 (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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1472.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.567369 (E_RNA) where: Base-Base interactions energy: -1032.152 where: short stacking energy: -428.359 Base-Backbone interact. energy: -2.125 local terms energy: -475.290303 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -94.831 flat angles P-C4'-P energy: -75.816 tors. eta vs tors. theta energy: -133.484 Dist. restrs. and SS energy: 37.065 (S_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: 397 Temperature: 1.100000 Total energy: -1442.038765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.217707 (E_RNA) where: Base-Base interactions energy: -1013.422 where: short stacking energy: -426.266 Base-Backbone interact. energy: 0.347 local terms energy: -460.143347 where: bonds (distance) C4'-P energy: -92.072 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -54.653 tors. eta vs tors. theta energy: -151.675 Dist. restrs. and SS energy: 31.179 (S_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: 397 Temperature: 1.150000 Total energy: -1294.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.054747 (E_RNA) where: Base-Base interactions energy: -942.360 where: short stacking energy: -387.831 Base-Backbone interact. energy: 3.919 local terms energy: -402.613940 where: bonds (distance) C4'-P energy: -75.947 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -120.973 Dist. restrs. and SS energy: 46.975 (S_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: 397 Temperature: 1.200000 Total energy: -1288.261165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.261165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.693799 (E_RNA) where: Base-Base interactions energy: -888.997 where: short stacking energy: -377.008 Base-Backbone interact. energy: -2.464 local terms energy: -428.233003 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -72.400 flat angles C4'-P-C4' energy: -94.640 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -121.529 Dist. restrs. and SS energy: 31.433 (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: 397 Temperature: 1.250000 Total energy: -1248.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.887906 (E_RNA) where: Base-Base interactions energy: -882.094 where: short stacking energy: -372.935 Base-Backbone interact. energy: -1.592 local terms energy: -404.202538 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -73.907 flat angles C4'-P-C4' energy: -78.974 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -128.582 Dist. restrs. and SS energy: 39.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1182.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.478904 (E_RNA) where: Base-Base interactions energy: -880.812 where: short stacking energy: -345.186 Base-Backbone interact. energy: 1.766 local terms energy: -349.432562 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -65.792 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -108.579 Dist. restrs. and SS energy: 45.763 (S_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: 397 Temperature: 1.350000 Total energy: -1032.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.685243 (E_RNA) where: Base-Base interactions energy: -740.490 where: short stacking energy: -287.050 Base-Backbone interact. energy: 0.991 local terms energy: -342.186752 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -83.093 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -95.390 Dist. restrs. and SS energy: 49.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1612.228211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.228211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.898107 (E_RNA) where: Base-Base interactions energy: -1146.947 where: short stacking energy: -479.242 Base-Backbone interact. energy: -1.496 local terms energy: -508.455339 where: bonds (distance) C4'-P energy: -84.312 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -100.930 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -158.407 Dist. restrs. and SS energy: 44.670 (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: 398 Temperature: 0.950000 Total energy: -1587.596226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.141434 (E_RNA) where: Base-Base interactions energy: -1107.685 where: short stacking energy: -463.478 Base-Backbone interact. energy: -0.596 local terms energy: -509.860969 where: bonds (distance) C4'-P energy: -86.515 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -104.325 flat angles P-C4'-P energy: -72.398 tors. eta vs tors. theta energy: -158.544 Dist. restrs. and SS energy: 30.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1533.822200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.822200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.077278 (E_RNA) where: Base-Base interactions energy: -1061.517 where: short stacking energy: -439.634 Base-Backbone interact. energy: 0.076 local terms energy: -501.636309 where: bonds (distance) C4'-P energy: -96.707 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -97.333 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -154.514 Dist. restrs. and SS energy: 29.255 (S_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: 398 Temperature: 1.050000 Total energy: -1454.425694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.425694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.650132 (E_RNA) where: Base-Base interactions energy: -1030.611 where: short stacking energy: -425.498 Base-Backbone interact. energy: -2.528 local terms energy: -456.510857 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -98.876 flat angles P-C4'-P energy: -67.787 tors. eta vs tors. theta energy: -137.952 Dist. restrs. and SS energy: 35.224 (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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1440.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.902099 (E_RNA) where: Base-Base interactions energy: -1025.030 where: short stacking energy: -409.042 Base-Backbone interact. energy: -1.089 local terms energy: -447.783403 where: bonds (distance) C4'-P energy: -74.914 bonds (distance) P-C4' energy: -78.890 flat angles C4'-P-C4' energy: -92.744 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -134.711 Dist. restrs. and SS energy: 33.333 (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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1333.536833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.536833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.950938 (E_RNA) where: Base-Base interactions energy: -967.983 where: short stacking energy: -377.782 Base-Backbone interact. energy: 1.175 local terms energy: -407.142540 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -72.850 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -125.070 Dist. restrs. and SS energy: 40.414 (S_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: 398 Temperature: 1.200000 Total energy: -1313.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.483095 (E_RNA) where: Base-Base interactions energy: -935.662 where: short stacking energy: -378.117 Base-Backbone interact. energy: -1.052 local terms energy: -413.769397 where: bonds (distance) C4'-P energy: -76.762 bonds (distance) P-C4' energy: -71.908 flat angles C4'-P-C4' energy: -88.673 flat angles P-C4'-P energy: -48.977 tors. eta vs tors. theta energy: -127.450 Dist. restrs. and SS energy: 36.775 (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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1220.795194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.795194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.132458 (E_RNA) where: Base-Base interactions energy: -859.243 where: short stacking energy: -328.244 Base-Backbone interact. energy: 2.449 local terms energy: -410.338708 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -96.339 flat angles P-C4'-P energy: -60.241 tors. eta vs tors. theta energy: -106.554 Dist. restrs. and SS energy: 46.337 (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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1209.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.409724 (E_RNA) where: Base-Base interactions energy: -876.233 where: short stacking energy: -346.708 Base-Backbone interact. energy: 1.440 local terms energy: -373.616835 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -57.399 tors. eta vs tors. theta energy: -117.812 Dist. restrs. and SS energy: 39.398 (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: 398 Temperature: 1.350000 Total energy: -1098.905053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.905053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.373578 (E_RNA) where: Base-Base interactions energy: -787.268 where: short stacking energy: -293.209 Base-Backbone interact. energy: -1.877 local terms energy: -358.227817 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -66.069 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -103.977 Dist. restrs. and SS energy: 48.469 (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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1617.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.118632 (E_RNA) where: Base-Base interactions energy: -1157.310 where: short stacking energy: -500.515 Base-Backbone interact. energy: -1.980 local terms energy: -499.828296 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -83.268 flat angles C4'-P-C4' energy: -106.044 flat angles P-C4'-P energy: -79.663 tors. eta vs tors. theta energy: -156.523 Dist. restrs. and SS energy: 41.169 (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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1584.905623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.905623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.177564 (E_RNA) where: Base-Base interactions energy: -1122.261 where: short stacking energy: -470.227 Base-Backbone interact. energy: 0.493 local terms energy: -494.409063 where: bonds (distance) C4'-P energy: -84.012 bonds (distance) P-C4' energy: -93.335 flat angles C4'-P-C4' energy: -104.318 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -154.434 Dist. restrs. and SS energy: 31.272 (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: 399 Temperature: 1.000000 Total energy: -1528.285618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.285618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.590386 (E_RNA) where: Base-Base interactions energy: -1075.028 where: short stacking energy: -440.852 Base-Backbone interact. energy: -0.748 local terms energy: -479.813790 where: bonds (distance) C4'-P energy: -75.100 bonds (distance) P-C4' energy: -79.929 flat angles C4'-P-C4' energy: -98.542 flat angles P-C4'-P energy: -80.350 tors. eta vs tors. theta energy: -145.892 Dist. restrs. and SS energy: 27.305 (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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1487.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.770959 (E_RNA) where: Base-Base interactions energy: -1051.520 where: short stacking energy: -434.386 Base-Backbone interact. energy: 0.649 local terms energy: -470.900041 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -83.675 flat angles C4'-P-C4' energy: -98.272 flat angles P-C4'-P energy: -65.883 tors. eta vs tors. theta energy: -150.459 Dist. restrs. and SS energy: 34.712 (S_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: 399 Temperature: 1.100000 Total energy: -1431.278640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.278640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.287209 (E_RNA) where: Base-Base interactions energy: -998.488 where: short stacking energy: -423.258 Base-Backbone interact. energy: -0.925 local terms energy: -470.874096 where: bonds (distance) C4'-P energy: -83.039 bonds (distance) P-C4' energy: -94.481 flat angles C4'-P-C4' energy: -99.291 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -136.459 Dist. restrs. and SS energy: 39.009 (S_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: 399 Temperature: 1.150000 Total energy: -1328.887811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.887811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.751133 (E_RNA) where: Base-Base interactions energy: -931.186 where: short stacking energy: -360.661 Base-Backbone interact. energy: -1.458 local terms energy: -433.106642 where: bonds (distance) C4'-P energy: -83.119 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -93.900 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -123.060 Dist. restrs. and SS energy: 36.863 (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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1233.922508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.922508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.270350 (E_RNA) where: Base-Base interactions energy: -901.818 where: short stacking energy: -356.718 Base-Backbone interact. energy: -0.240 local terms energy: -380.212179 where: bonds (distance) C4'-P energy: -70.393 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 48.348 (S_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: 399 Temperature: 1.250000 Total energy: -1283.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.500775 (E_RNA) where: Base-Base interactions energy: -905.155 where: short stacking energy: -371.832 Base-Backbone interact. energy: 3.298 local terms energy: -428.643588 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -89.993 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -134.402 Dist. restrs. and SS energy: 46.524 (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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1232.746969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.746969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.924882 (E_RNA) where: Base-Base interactions energy: -865.722 where: short stacking energy: -365.212 Base-Backbone interact. energy: -0.099 local terms energy: -407.104078 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -90.250 flat angles P-C4'-P energy: -54.578 tors. eta vs tors. theta energy: -128.605 Dist. restrs. and SS energy: 40.178 (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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1105.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.745114 (E_RNA) where: Base-Base interactions energy: -815.010 where: short stacking energy: -320.603 Base-Backbone interact. energy: -3.654 local terms energy: -338.080681 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: 50.875 (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: 400 Temperature: 0.900000 Total energy: -1617.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.308587 (E_RNA) where: Base-Base interactions energy: -1148.656 where: short stacking energy: -478.595 Base-Backbone interact. energy: 1.547 local terms energy: -512.199173 where: bonds (distance) C4'-P energy: -89.296 bonds (distance) P-C4' energy: -86.687 flat angles C4'-P-C4' energy: -105.521 flat angles P-C4'-P energy: -75.524 tors. eta vs tors. theta energy: -155.172 Dist. restrs. and SS energy: 41.331 (S_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: 400 Temperature: 0.950000 Total energy: -1576.387984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.387984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.568197 (E_RNA) where: Base-Base interactions energy: -1112.481 where: short stacking energy: -471.280 Base-Backbone interact. energy: -1.746 local terms energy: -495.340674 where: bonds (distance) C4'-P energy: -86.881 bonds (distance) P-C4' energy: -91.323 flat angles C4'-P-C4' energy: -98.475 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -158.228 Dist. restrs. and SS energy: 33.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1562.913990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.913990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.771637 (E_RNA) where: Base-Base interactions energy: -1095.286 where: short stacking energy: -456.563 Base-Backbone interact. energy: -0.288 local terms energy: -499.198186 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -87.656 flat angles C4'-P-C4' energy: -100.858 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -156.009 Dist. restrs. and SS energy: 31.858 (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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1494.079022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.079022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.498904 (E_RNA) where: Base-Base interactions energy: -1059.872 where: short stacking energy: -433.841 Base-Backbone interact. energy: 1.346 local terms energy: -471.972966 where: bonds (distance) C4'-P energy: -75.137 bonds (distance) P-C4' energy: -85.985 flat angles C4'-P-C4' energy: -98.732 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -143.111 Dist. restrs. and SS energy: 36.420 (S_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: 400 Temperature: 1.100000 Total energy: -1421.917913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.917913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.719363 (E_RNA) where: Base-Base interactions energy: -1000.661 where: short stacking energy: -402.397 Base-Backbone interact. energy: 0.533 local terms energy: -458.591457 where: bonds (distance) C4'-P energy: -88.551 bonds (distance) P-C4' energy: -93.341 flat angles C4'-P-C4' energy: -79.982 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -137.868 Dist. restrs. and SS energy: 36.801 (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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1345.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.733390 (E_RNA) where: Base-Base interactions energy: -941.037 where: short stacking energy: -404.401 Base-Backbone interact. energy: -2.009 local terms energy: -440.687151 where: bonds (distance) C4'-P energy: -77.204 bonds (distance) P-C4' energy: -81.870 flat angles C4'-P-C4' energy: -88.933 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 38.116 (S_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: 400 Temperature: 1.200000 Total energy: -1306.308978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.308978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.505714 (E_RNA) where: Base-Base interactions energy: -911.750 where: short stacking energy: -383.454 Base-Backbone interact. energy: -0.990 local terms energy: -428.766013 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -134.311 Dist. restrs. and SS energy: 35.197 (S_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: 400 Temperature: 1.250000 Total energy: -1222.774110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.774110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.035560 (E_RNA) where: Base-Base interactions energy: -865.211 where: short stacking energy: -350.113 Base-Backbone interact. energy: -0.287 local terms energy: -402.538429 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -79.705 flat angles C4'-P-C4' energy: -87.467 flat angles P-C4'-P energy: -49.230 tors. eta vs tors. theta energy: -121.588 Dist. restrs. and SS energy: 45.261 (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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1183.106433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.106433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.763259 (E_RNA) where: Base-Base interactions energy: -826.243 where: short stacking energy: -364.910 Base-Backbone interact. energy: -0.670 local terms energy: -398.849587 where: bonds (distance) C4'-P energy: -77.717 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -88.093 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 42.657 (S_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: 400 Temperature: 1.350000 Total energy: -1070.277856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.277856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.326593 (E_RNA) where: Base-Base interactions energy: -771.198 where: short stacking energy: -298.649 Base-Backbone interact. energy: 5.210 local terms energy: -357.338006 where: bonds (distance) C4'-P energy: -75.070 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -101.721 Dist. restrs. and SS energy: 53.049 (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: 401 Temperature: 0.900000 Total energy: -1630.136583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.226980 (E_RNA) where: Base-Base interactions energy: -1150.116 where: short stacking energy: -486.418 Base-Backbone interact. energy: 1.015 local terms energy: -523.125711 where: bonds (distance) C4'-P energy: -84.524 bonds (distance) P-C4' energy: -97.644 flat angles C4'-P-C4' energy: -108.473 flat angles P-C4'-P energy: -73.569 tors. eta vs tors. theta energy: -158.915 Dist. restrs. and SS energy: 42.090 (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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1603.633219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.633219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.325400 (E_RNA) where: Base-Base interactions energy: -1123.100 where: short stacking energy: -487.110 Base-Backbone interact. energy: -1.636 local terms energy: -509.589760 where: bonds (distance) C4'-P energy: -76.373 bonds (distance) P-C4' energy: -94.920 flat angles C4'-P-C4' energy: -105.367 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -161.448 Dist. restrs. and SS energy: 30.692 (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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1564.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.520231 (E_RNA) where: Base-Base interactions energy: -1090.120 where: short stacking energy: -471.798 Base-Backbone interact. energy: -2.348 local terms energy: -506.051966 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -84.180 flat angles C4'-P-C4' energy: -100.325 flat angles P-C4'-P energy: -75.498 tors. eta vs tors. theta energy: -158.489 Dist. restrs. and SS energy: 33.712 (S_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: 401 Temperature: 1.050000 Total energy: -1473.444412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.444412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.145083 (E_RNA) where: Base-Base interactions energy: -1025.325 where: short stacking energy: -425.042 Base-Backbone interact. energy: -1.292 local terms energy: -479.527956 where: bonds (distance) C4'-P energy: -85.172 bonds (distance) P-C4' energy: -84.989 flat angles C4'-P-C4' energy: -99.848 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 32.701 (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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1417.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.775284 (E_RNA) where: Base-Base interactions energy: -1010.843 where: short stacking energy: -445.256 Base-Backbone interact. energy: -2.314 local terms energy: -440.617562 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -77.074 flat angles C4'-P-C4' energy: -88.819 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -142.460 Dist. restrs. and SS energy: 36.002 (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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1366.420918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.420918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.557166 (E_RNA) where: Base-Base interactions energy: -969.236 where: short stacking energy: -387.645 Base-Backbone interact. energy: -1.221 local terms energy: -434.100429 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -78.289 flat angles C4'-P-C4' energy: -87.160 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -131.473 Dist. restrs. and SS energy: 38.136 (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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1293.168025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.508503 (E_RNA) where: Base-Base interactions energy: -919.931 where: short stacking energy: -375.762 Base-Backbone interact. energy: 1.226 local terms energy: -407.803311 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -127.776 Dist. restrs. and SS energy: 33.340 (S_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: 401 Temperature: 1.250000 Total energy: -1238.535734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.535734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.444371 (E_RNA) where: Base-Base interactions energy: -885.689 where: short stacking energy: -334.976 Base-Backbone interact. energy: -1.039 local terms energy: -387.716294 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -75.942 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -59.442 tors. eta vs tors. theta energy: -117.263 Dist. restrs. and SS energy: 35.909 (S_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: 401 Temperature: 1.300000 Total energy: -1139.498852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.498852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.716209 (E_RNA) where: Base-Base interactions energy: -807.323 where: short stacking energy: -331.903 Base-Backbone interact. energy: 0.912 local terms energy: -377.305400 where: bonds (distance) C4'-P energy: -79.837 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -72.218 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -107.889 Dist. restrs. and SS energy: 44.217 (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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1093.090065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.090065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.730895 (E_RNA) where: Base-Base interactions energy: -795.859 where: short stacking energy: -321.727 Base-Backbone interact. energy: -2.711 local terms energy: -345.160936 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -53.936 tors. eta vs tors. theta energy: -103.779 Dist. restrs. and SS energy: 50.641 (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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1633.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.943073 (E_RNA) where: Base-Base interactions energy: -1172.993 where: short stacking energy: -477.298 Base-Backbone interact. energy: -1.019 local terms energy: -500.931178 where: bonds (distance) C4'-P energy: -88.065 bonds (distance) P-C4' energy: -82.494 flat angles C4'-P-C4' energy: -103.973 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -156.807 Dist. restrs. and SS energy: 41.300 (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: 402 Temperature: 0.950000 Total energy: -1588.876466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.876466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.600661 (E_RNA) where: Base-Base interactions energy: -1109.866 where: short stacking energy: -465.226 Base-Backbone interact. energy: -0.688 local terms energy: -509.046953 where: bonds (distance) C4'-P energy: -91.639 bonds (distance) P-C4' energy: -87.135 flat angles C4'-P-C4' energy: -102.383 flat angles P-C4'-P energy: -66.094 tors. eta vs tors. theta energy: -161.796 Dist. restrs. and SS energy: 30.724 (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: 402 Temperature: 1.000000 Total energy: -1539.326355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.326355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.418987 (E_RNA) where: Base-Base interactions energy: -1093.824 where: short stacking energy: -470.471 Base-Backbone interact. energy: 1.396 local terms energy: -480.991543 where: bonds (distance) C4'-P energy: -81.963 bonds (distance) P-C4' energy: -83.052 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -63.100 tors. eta vs tors. theta energy: -155.012 Dist. restrs. and SS energy: 34.093 (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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1475.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.219187 (E_RNA) where: Base-Base interactions energy: -1024.543 where: short stacking energy: -425.597 Base-Backbone interact. energy: -1.522 local terms energy: -481.155080 where: bonds (distance) C4'-P energy: -90.394 bonds (distance) P-C4' energy: -85.055 flat angles C4'-P-C4' energy: -92.006 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -151.817 Dist. restrs. and SS energy: 31.584 (S_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: 402 Temperature: 1.100000 Total energy: -1418.048749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.048749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.496893 (E_RNA) where: Base-Base interactions energy: -1017.609 where: short stacking energy: -431.619 Base-Backbone interact. energy: -1.865 local terms energy: -436.022088 where: bonds (distance) C4'-P energy: -81.582 bonds (distance) P-C4' energy: -85.588 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -137.137 Dist. restrs. and SS energy: 37.448 (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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1349.635912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.635912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.774509 (E_RNA) where: Base-Base interactions energy: -934.233 where: short stacking energy: -389.907 Base-Backbone interact. energy: -0.991 local terms energy: -455.551211 where: bonds (distance) C4'-P energy: -82.023 bonds (distance) P-C4' energy: -92.919 flat angles C4'-P-C4' energy: -86.291 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -138.266 Dist. restrs. and SS energy: 41.139 (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: 402 Temperature: 1.200000 Total energy: -1290.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.975931 (E_RNA) where: Base-Base interactions energy: -895.312 where: short stacking energy: -344.398 Base-Backbone interact. energy: 0.036 local terms energy: -434.699869 where: bonds (distance) C4'-P energy: -88.693 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -118.735 Dist. restrs. and SS energy: 39.806 (S_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: 402 Temperature: 1.250000 Total energy: -1261.297144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.297144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.084686 (E_RNA) where: Base-Base interactions energy: -920.635 where: short stacking energy: -380.905 Base-Backbone interact. energy: 2.469 local terms energy: -385.918616 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -125.370 Dist. restrs. and SS energy: 42.788 (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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1121.930745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.930745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.300742 (E_RNA) where: Base-Base interactions energy: -781.487 where: short stacking energy: -316.533 Base-Backbone interact. energy: -0.858 local terms energy: -390.956224 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -76.144 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -107.794 Dist. restrs. and SS energy: 51.370 (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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1128.660267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.660267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.618028 (E_RNA) where: Base-Base interactions energy: -787.635 where: short stacking energy: -324.153 Base-Backbone interact. energy: -0.692 local terms energy: -395.291099 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -119.282 Dist. restrs. and SS energy: 54.958 (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: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1610.907749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.907749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.645226 (E_RNA) where: Base-Base interactions energy: -1155.407 where: short stacking energy: -453.595 Base-Backbone interact. energy: 2.226 local terms energy: -497.463897 where: bonds (distance) C4'-P energy: -82.866 bonds (distance) P-C4' energy: -89.993 flat angles C4'-P-C4' energy: -105.566 flat angles P-C4'-P energy: -65.563 tors. eta vs tors. theta energy: -153.476 Dist. restrs. and SS energy: 39.737 (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: 403 Temperature: 0.950000 Total energy: -1586.956487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.956487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.528369 (E_RNA) where: Base-Base interactions energy: -1111.759 where: short stacking energy: -466.771 Base-Backbone interact. energy: 0.600 local terms energy: -507.369445 where: bonds (distance) C4'-P energy: -95.624 bonds (distance) P-C4' energy: -84.006 flat angles C4'-P-C4' energy: -100.937 flat angles P-C4'-P energy: -68.800 tors. eta vs tors. theta energy: -158.003 Dist. restrs. and SS energy: 31.572 (S_DIST_RNA) chem. 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: -1595.504482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.504482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.129155 (E_RNA) where: Base-Base interactions energy: -1117.970 where: short stacking energy: -477.660 Base-Backbone interact. energy: -0.763 local terms energy: -509.395695 where: bonds (distance) C4'-P energy: -73.367 bonds (distance) P-C4' energy: -87.867 flat angles C4'-P-C4' energy: -105.117 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -160.482 Dist. restrs. and SS energy: 32.625 (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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1480.217461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.217461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.568769 (E_RNA) where: Base-Base interactions energy: -1047.534 where: short stacking energy: -440.249 Base-Backbone interact. energy: 0.054 local terms energy: -469.088117 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -68.789 flat angles C4'-P-C4' energy: -103.498 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -148.487 Dist. restrs. and SS energy: 36.351 (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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1420.289471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.289471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.376063 (E_RNA) where: Base-Base interactions energy: -992.820 where: short stacking energy: -407.036 Base-Backbone interact. energy: -0.425 local terms energy: -463.130452 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -83.325 flat angles C4'-P-C4' energy: -94.019 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -146.153 Dist. restrs. and SS energy: 36.087 (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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1328.101167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.101167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.022454 (E_RNA) where: Base-Base interactions energy: -926.135 where: short stacking energy: -367.224 Base-Backbone interact. energy: -0.532 local terms energy: -433.355584 where: bonds (distance) C4'-P energy: -77.587 bonds (distance) P-C4' energy: -77.015 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -51.675 tors. eta vs tors. theta energy: -132.944 Dist. restrs. and SS energy: 31.921 (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: 403 Temperature: 1.200000 Total energy: -1324.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.991353 (E_RNA) where: Base-Base interactions energy: -912.859 where: short stacking energy: -366.672 Base-Backbone interact. energy: 0.220 local terms energy: -444.352410 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -98.612 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -130.854 Dist. restrs. and SS energy: 32.947 (S_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: 403 Temperature: 1.250000 Total energy: -1297.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.321233 (E_RNA) where: Base-Base interactions energy: -951.691 where: short stacking energy: -396.776 Base-Backbone interact. energy: 1.981 local terms energy: -382.611101 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -121.628 Dist. restrs. and SS energy: 34.787 (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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1119.302586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.302586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.787490 (E_RNA) where: Base-Base interactions energy: -791.609 where: short stacking energy: -332.098 Base-Backbone interact. energy: 0.051 local terms energy: -378.229481 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: 50.485 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1104.872013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.872013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.760367 (E_RNA) where: Base-Base interactions energy: -762.904 where: short stacking energy: -301.040 Base-Backbone interact. energy: -0.720 local terms energy: -399.136528 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -88.342 flat angles C4'-P-C4' energy: -77.287 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -103.678 Dist. restrs. and SS energy: 57.888 (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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1625.672847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.672847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.806571 (E_RNA) where: Base-Base interactions energy: -1158.757 where: short stacking energy: -474.178 Base-Backbone interact. energy: -1.132 local terms energy: -506.917366 where: bonds (distance) C4'-P energy: -92.307 bonds (distance) P-C4' energy: -89.264 flat angles C4'-P-C4' energy: -99.973 flat angles P-C4'-P energy: -71.292 tors. eta vs tors. theta energy: -154.081 Dist. restrs. and SS energy: 41.134 (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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1586.551272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.551272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.236680 (E_RNA) where: Base-Base interactions energy: -1110.657 where: short stacking energy: -456.566 Base-Backbone interact. energy: -1.063 local terms energy: -506.516901 where: bonds (distance) C4'-P energy: -91.783 bonds (distance) P-C4' energy: -89.958 flat angles C4'-P-C4' energy: -101.875 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -157.971 Dist. restrs. and SS energy: 31.685 (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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1584.150025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.150025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.354874 (E_RNA) where: Base-Base interactions energy: -1118.996 where: short stacking energy: -461.143 Base-Backbone interact. energy: 3.182 local terms energy: -496.541015 where: bonds (distance) C4'-P energy: -85.572 bonds (distance) P-C4' energy: -86.680 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -163.453 Dist. restrs. and SS energy: 28.205 (S_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: 404 Temperature: 1.050000 Total energy: -1444.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.063965 (E_RNA) where: Base-Base interactions energy: -998.958 where: short stacking energy: -411.987 Base-Backbone interact. energy: -0.249 local terms energy: -477.857430 where: bonds (distance) C4'-P energy: -93.293 bonds (distance) P-C4' energy: -85.336 flat angles C4'-P-C4' energy: -94.416 flat angles P-C4'-P energy: -69.498 tors. eta vs tors. theta energy: -135.315 Dist. restrs. and SS energy: 32.071 (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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1425.020950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.020950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.908270 (E_RNA) where: Base-Base interactions energy: -1000.060 where: short stacking energy: -420.909 Base-Backbone interact. energy: -1.594 local terms energy: -457.254352 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -89.565 flat angles C4'-P-C4' energy: -102.426 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -135.673 Dist. restrs. and SS energy: 33.887 (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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1326.802079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.802079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.658063 (E_RNA) where: Base-Base interactions energy: -937.209 where: short stacking energy: -381.595 Base-Backbone interact. energy: 0.739 local terms energy: -430.188713 where: bonds (distance) C4'-P energy: -78.313 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -136.091 Dist. restrs. and SS energy: 39.856 (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: 404 Temperature: 1.200000 Total energy: -1310.045357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.045357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.241577 (E_RNA) where: Base-Base interactions energy: -931.119 where: short stacking energy: -381.654 Base-Backbone interact. energy: -0.823 local terms energy: -411.299406 where: bonds (distance) C4'-P energy: -81.289 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -81.716 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -121.354 Dist. restrs. and SS energy: 33.196 (S_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: 404 Temperature: 1.250000 Total energy: -1245.122272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.122272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.800664 (E_RNA) where: Base-Base interactions energy: -906.156 where: short stacking energy: -377.460 Base-Backbone interact. energy: 1.179 local terms energy: -377.823662 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -114.408 Dist. restrs. and SS energy: 37.678 (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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1074.642694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.642694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.505980 (E_RNA) where: Base-Base interactions energy: -757.431 where: short stacking energy: -299.772 Base-Backbone interact. energy: 3.798 local terms energy: -372.873339 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -90.197 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -102.029 Dist. restrs. and SS energy: 51.863 (S_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: 404 Temperature: 1.350000 Total energy: -1036.346661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.803341 (E_RNA) where: Base-Base interactions energy: -726.434 where: short stacking energy: -304.393 Base-Backbone interact. energy: 1.887 local terms energy: -363.256879 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -86.289 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -102.241 Dist. restrs. and SS energy: 51.457 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1611.591357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.591357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.443736 (E_RNA) where: Base-Base interactions energy: -1132.877 where: short stacking energy: -487.865 Base-Backbone interact. energy: -1.453 local terms energy: -517.114021 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -84.952 flat angles C4'-P-C4' energy: -109.727 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -161.662 Dist. restrs. and SS energy: 39.852 (S_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: 405 Temperature: 0.950000 Total energy: -1599.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.946080 (E_RNA) where: Base-Base interactions energy: -1127.467 where: short stacking energy: -483.420 Base-Backbone interact. energy: 1.973 local terms energy: -505.452581 where: bonds (distance) C4'-P energy: -78.688 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -98.644 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -166.123 Dist. restrs. and SS energy: 31.315 (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: 405 Temperature: 1.000000 Total energy: -1564.466399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.466399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.813813 (E_RNA) where: Base-Base interactions energy: -1072.229 where: short stacking energy: -448.196 Base-Backbone interact. energy: -0.757 local terms energy: -517.827354 where: bonds (distance) C4'-P energy: -96.479 bonds (distance) P-C4' energy: -88.159 flat angles C4'-P-C4' energy: -103.886 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -159.558 Dist. restrs. and SS energy: 26.347 (S_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: 405 Temperature: 1.050000 Total energy: -1482.578803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.578803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.022147 (E_RNA) where: Base-Base interactions energy: -1033.299 where: short stacking energy: -429.317 Base-Backbone interact. energy: -1.321 local terms energy: -481.401750 where: bonds (distance) C4'-P energy: -89.348 bonds (distance) P-C4' energy: -89.520 flat angles C4'-P-C4' energy: -94.609 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -148.592 Dist. restrs. and SS energy: 33.443 (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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1404.441229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.441229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.319491 (E_RNA) where: Base-Base interactions energy: -972.980 where: short stacking energy: -402.812 Base-Backbone interact. energy: -0.662 local terms energy: -466.677165 where: bonds (distance) C4'-P energy: -82.731 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -93.706 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -144.824 Dist. restrs. and SS energy: 35.878 (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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1376.247200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.247200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.355319 (E_RNA) where: Base-Base interactions energy: -973.268 where: short stacking energy: -411.523 Base-Backbone interact. energy: -0.931 local terms energy: -437.156375 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -85.222 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -140.353 Dist. restrs. and SS energy: 35.108 (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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1300.545913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.545913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.980958 (E_RNA) where: Base-Base interactions energy: -914.239 where: short stacking energy: -381.820 Base-Backbone interact. energy: -1.748 local terms energy: -418.993454 where: bonds (distance) C4'-P energy: -74.761 bonds (distance) P-C4' energy: -79.662 flat angles C4'-P-C4' energy: -87.762 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -121.665 Dist. restrs. and SS energy: 34.435 (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: 405 Temperature: 1.250000 Total energy: -1256.441612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.441612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.860907 (E_RNA) where: Base-Base interactions energy: -898.980 where: short stacking energy: -379.307 Base-Backbone interact. energy: 1.260 local terms energy: -396.140350 where: bonds (distance) C4'-P energy: -76.176 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -118.687 Dist. restrs. and SS energy: 37.419 (S_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: 405 Temperature: 1.300000 Total energy: -1096.660416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.660416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.188826 (E_RNA) where: Base-Base interactions energy: -767.734 where: short stacking energy: -295.062 Base-Backbone interact. energy: -0.697 local terms energy: -373.757724 where: bonds (distance) C4'-P energy: -83.017 bonds (distance) P-C4' energy: -83.499 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -102.869 Dist. restrs. and SS energy: 45.528 (S_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: 405 Temperature: 1.350000 Total energy: -962.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.895787 (E_RNA) where: Base-Base interactions energy: -675.289 where: short stacking energy: -268.314 Base-Backbone interact. energy: -2.949 local terms energy: -336.658050 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -81.542 Dist. restrs. and SS energy: 52.175 (S_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: -1633.566261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.566261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.422864 (E_RNA) where: Base-Base interactions energy: -1146.156 where: short stacking energy: -451.382 Base-Backbone interact. energy: 0.645 local terms energy: -521.911772 where: bonds (distance) C4'-P energy: -97.771 bonds (distance) P-C4' energy: -95.316 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -66.330 tors. eta vs tors. theta energy: -163.230 Dist. restrs. and SS energy: 33.857 (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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1592.400102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.400102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.009659 (E_RNA) where: Base-Base interactions energy: -1139.409 where: short stacking energy: -486.195 Base-Backbone interact. energy: -1.770 local terms energy: -493.830013 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -95.131 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -65.140 tors. eta vs tors. theta energy: -157.544 Dist. restrs. and SS energy: 42.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1555.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.520247 (E_RNA) where: Base-Base interactions energy: -1096.098 where: short stacking energy: -459.722 Base-Backbone interact. energy: -1.445 local terms energy: -483.976940 where: bonds (distance) C4'-P energy: -89.361 bonds (distance) P-C4' energy: -74.994 flat angles C4'-P-C4' energy: -98.012 flat angles P-C4'-P energy: -67.169 tors. eta vs tors. theta energy: -154.441 Dist. restrs. and SS energy: 26.467 (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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1477.542432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.542432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.010538 (E_RNA) where: Base-Base interactions energy: -1029.327 where: short stacking energy: -438.426 Base-Backbone interact. energy: -1.190 local terms energy: -479.492689 where: bonds (distance) C4'-P energy: -80.116 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -108.238 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -150.052 Dist. restrs. and SS energy: 32.468 (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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1407.403194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.403194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.083171 (E_RNA) where: Base-Base interactions energy: -989.758 where: short stacking energy: -402.697 Base-Backbone interact. energy: -0.363 local terms energy: -450.961860 where: bonds (distance) C4'-P energy: -81.926 bonds (distance) P-C4' energy: -80.114 flat angles C4'-P-C4' energy: -92.000 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -130.617 Dist. restrs. and SS energy: 33.680 (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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1377.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.753367 (E_RNA) where: Base-Base interactions energy: -953.223 where: short stacking energy: -404.150 Base-Backbone interact. energy: -0.626 local terms energy: -462.904999 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -75.253 flat angles C4'-P-C4' energy: -89.345 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -145.507 Dist. restrs. and SS energy: 39.110 (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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1314.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.782893 (E_RNA) where: Base-Base interactions energy: -909.048 where: short stacking energy: -371.522 Base-Backbone interact. energy: -1.432 local terms energy: -434.303510 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -81.581 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -129.809 Dist. restrs. and SS energy: 30.696 (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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1220.081928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.081928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.675805 (E_RNA) where: Base-Base interactions energy: -849.076 where: short stacking energy: -360.628 Base-Backbone interact. energy: -1.012 local terms energy: -411.588042 where: bonds (distance) C4'-P energy: -74.703 bonds (distance) P-C4' energy: -89.563 flat angles C4'-P-C4' energy: -80.940 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -122.983 Dist. restrs. and SS energy: 41.594 (S_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: 406 Temperature: 1.300000 Total energy: -1122.965991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.951557 (E_RNA) where: Base-Base interactions energy: -809.096 where: short stacking energy: -328.704 Base-Backbone interact. energy: -0.653 local terms energy: -357.202735 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -86.662 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -112.248 Dist. restrs. and SS energy: 43.986 (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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -973.192176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.192176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.028494 (E_RNA) where: Base-Base interactions energy: -675.568 where: short stacking energy: -296.307 Base-Backbone interact. energy: 0.217 local terms energy: -356.676811 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -77.409 flat angles C4'-P-C4' energy: -84.225 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 58.836 (S_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: -1616.814735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.814735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.845665 (E_RNA) where: Base-Base interactions energy: -1135.400 where: short stacking energy: -467.304 Base-Backbone interact. energy: -0.691 local terms energy: -513.754020 where: bonds (distance) C4'-P energy: -92.221 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -98.975 flat angles P-C4'-P energy: -71.880 tors. eta vs tors. theta energy: -158.347 Dist. restrs. and SS energy: 33.031 (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: 407 Temperature: 0.950000 Total energy: -1584.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.556388 (E_RNA) where: Base-Base interactions energy: -1123.505 where: short stacking energy: -467.171 Base-Backbone interact. energy: 4.183 local terms energy: -506.234321 where: bonds (distance) C4'-P energy: -86.984 bonds (distance) P-C4' energy: -82.491 flat angles C4'-P-C4' energy: -108.329 flat angles P-C4'-P energy: -71.736 tors. eta vs tors. theta energy: -156.694 Dist. restrs. and SS energy: 40.596 (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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1537.911835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.911835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.386194 (E_RNA) where: Base-Base interactions energy: -1076.512 where: short stacking energy: -453.993 Base-Backbone interact. energy: 0.517 local terms energy: -490.390690 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -83.616 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -76.360 tors. eta vs tors. theta energy: -147.421 Dist. restrs. and SS energy: 28.474 (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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1474.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.174868 (E_RNA) where: Base-Base interactions energy: -1050.322 where: short stacking energy: -431.153 Base-Backbone interact. energy: -0.401 local terms energy: -453.451052 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -89.540 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -149.305 Dist. restrs. and SS energy: 29.865 (S_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: 407 Temperature: 1.100000 Total energy: -1395.698800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.698800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.127081 (E_RNA) where: Base-Base interactions energy: -976.531 where: short stacking energy: -403.172 Base-Backbone interact. energy: -0.619 local terms energy: -450.977303 where: bonds (distance) C4'-P energy: -78.312 bonds (distance) P-C4' energy: -86.434 flat angles C4'-P-C4' energy: -92.642 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -137.162 Dist. restrs. and SS energy: 32.428 (S_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: 407 Temperature: 1.150000 Total energy: -1397.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.108786 (E_RNA) where: Base-Base interactions energy: -992.013 where: short stacking energy: -423.658 Base-Backbone interact. energy: 0.043 local terms energy: -445.137997 where: bonds (distance) C4'-P energy: -83.284 bonds (distance) P-C4' energy: -76.298 flat angles C4'-P-C4' energy: -88.858 flat angles P-C4'-P energy: -57.232 tors. eta vs tors. theta energy: -139.465 Dist. restrs. and SS energy: 39.460 (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: 407 Temperature: 1.200000 Total energy: -1309.359432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.359432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.417359 (E_RNA) where: Base-Base interactions energy: -931.025 where: short stacking energy: -368.738 Base-Backbone interact. energy: 1.272 local terms energy: -420.664101 where: bonds (distance) C4'-P energy: -82.566 bonds (distance) P-C4' energy: -85.634 flat angles C4'-P-C4' energy: -87.806 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -123.812 Dist. restrs. and SS energy: 41.058 (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: 407 Temperature: 1.250000 Total energy: -1227.596188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.596188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.205388 (E_RNA) where: Base-Base interactions energy: -879.229 where: short stacking energy: -353.701 Base-Backbone interact. energy: -1.693 local terms energy: -386.283333 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -119.821 Dist. restrs. and SS energy: 39.609 (S_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: 407 Temperature: 1.300000 Total energy: -1173.375415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.375415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.917893 (E_RNA) where: Base-Base interactions energy: -820.950 where: short stacking energy: -330.463 Base-Backbone interact. energy: -0.660 local terms energy: -398.308002 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -77.533 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -51.924 tors. eta vs tors. theta energy: -115.380 Dist. restrs. and SS energy: 46.542 (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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1020.539314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.539314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.364456 (E_RNA) where: Base-Base interactions energy: -701.627 where: short stacking energy: -275.491 Base-Backbone interact. energy: -2.441 local terms energy: -358.296811 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -75.004 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -88.513 Dist. restrs. and SS energy: 41.825 (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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1640.309710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.309710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.576031 (E_RNA) where: Base-Base interactions energy: -1156.389 where: short stacking energy: -471.239 Base-Backbone interact. energy: -1.049 local terms energy: -515.138314 where: bonds (distance) C4'-P energy: -89.894 bonds (distance) P-C4' energy: -92.013 flat angles C4'-P-C4' energy: -104.889 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -158.990 Dist. restrs. and SS energy: 32.266 (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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1582.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.092135 (E_RNA) where: Base-Base interactions energy: -1114.072 where: short stacking energy: -468.866 Base-Backbone interact. energy: -0.016 local terms energy: -513.003627 where: bonds (distance) C4'-P energy: -84.459 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -104.253 flat angles P-C4'-P energy: -73.288 tors. eta vs tors. theta energy: -153.319 Dist. restrs. and SS energy: 44.222 (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: 408 Temperature: 1.000000 Total energy: -1538.261131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.261131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.443069 (E_RNA) where: Base-Base interactions energy: -1080.482 where: short stacking energy: -453.488 Base-Backbone interact. energy: -0.139 local terms energy: -483.822147 where: bonds (distance) C4'-P energy: -85.174 bonds (distance) P-C4' energy: -90.685 flat angles C4'-P-C4' energy: -98.197 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -152.907 Dist. restrs. and SS energy: 26.182 (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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1458.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.400449 (E_RNA) where: Base-Base interactions energy: -1020.528 where: short stacking energy: -419.283 Base-Backbone interact. energy: 0.792 local terms energy: -469.664959 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -92.849 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -138.155 Dist. restrs. and SS energy: 30.465 (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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1429.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.908803 (E_RNA) where: Base-Base interactions energy: -1019.144 where: short stacking energy: -414.222 Base-Backbone interact. energy: 0.537 local terms energy: -440.301001 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -95.559 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -150.308 Dist. restrs. and SS energy: 29.555 (S_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: 408 Temperature: 1.150000 Total energy: -1380.633133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.633133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.664982 (E_RNA) where: Base-Base interactions energy: -983.614 where: short stacking energy: -405.507 Base-Backbone interact. energy: -1.884 local terms energy: -433.167353 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -88.449 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -130.328 Dist. restrs. and SS energy: 38.032 (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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1317.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.761716 (E_RNA) where: Base-Base interactions energy: -922.761 where: short stacking energy: -392.612 Base-Backbone interact. energy: 0.246 local terms energy: -436.246129 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -84.360 flat angles C4'-P-C4' energy: -96.125 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -122.756 Dist. restrs. and SS energy: 41.524 (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: 408 Temperature: 1.250000 Total energy: -1250.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.389459 (E_RNA) where: Base-Base interactions energy: -891.678 where: short stacking energy: -366.453 Base-Backbone interact. energy: -0.511 local terms energy: -399.200027 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -77.224 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -122.085 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1116.832182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.832182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.856493 (E_RNA) where: Base-Base interactions energy: -815.778 where: short stacking energy: -326.352 Base-Backbone interact. energy: -0.546 local terms energy: -340.532431 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -67.874 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -93.640 Dist. restrs. and SS energy: 40.024 (S_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: 408 Temperature: 1.350000 Total energy: -1073.058483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.058483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.947654 (E_RNA) where: Base-Base interactions energy: -762.188 where: short stacking energy: -332.440 Base-Backbone interact. energy: 3.264 local terms energy: -359.023613 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 44.889 (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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1630.058041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.058041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.671482 (E_RNA) where: Base-Base interactions energy: -1128.059 where: short stacking energy: -483.743 Base-Backbone interact. energy: -0.886 local terms energy: -532.727460 where: bonds (distance) C4'-P energy: -87.273 bonds (distance) P-C4' energy: -96.948 flat angles C4'-P-C4' energy: -113.062 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -161.681 Dist. restrs. and SS energy: 31.613 (S_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: 409 Temperature: 0.950000 Total energy: -1575.514200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.005254 (E_RNA) where: Base-Base interactions energy: -1144.296 where: short stacking energy: -472.208 Base-Backbone interact. energy: -0.177 local terms energy: -474.531917 where: bonds (distance) C4'-P energy: -81.385 bonds (distance) P-C4' energy: -86.437 flat angles C4'-P-C4' energy: -100.579 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -156.860 Dist. restrs. and SS energy: 43.491 (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: 409 Temperature: 1.000000 Total energy: -1505.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.256705 (E_RNA) where: Base-Base interactions energy: -1059.956 where: short stacking energy: -450.728 Base-Backbone interact. energy: -0.714 local terms energy: -475.586498 where: bonds (distance) C4'-P energy: -68.055 bonds (distance) P-C4' energy: -84.218 flat angles C4'-P-C4' energy: -93.362 flat angles P-C4'-P energy: -77.027 tors. eta vs tors. theta energy: -152.924 Dist. restrs. and SS energy: 30.897 (S_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: 409 Temperature: 1.050000 Total energy: -1502.419868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.419868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.581263 (E_RNA) where: Base-Base interactions energy: -1053.608 where: short stacking energy: -461.665 Base-Backbone interact. energy: 0.144 local terms energy: -482.117772 where: bonds (distance) C4'-P energy: -82.348 bonds (distance) P-C4' energy: -82.389 flat angles C4'-P-C4' energy: -97.028 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -151.711 Dist. restrs. and SS energy: 33.161 (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: 409 Temperature: 1.100000 Total energy: -1420.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.333616 (E_RNA) where: Base-Base interactions energy: -1008.946 where: short stacking energy: -403.670 Base-Backbone interact. energy: 1.383 local terms energy: -445.771294 where: bonds (distance) C4'-P energy: -72.401 bonds (distance) P-C4' energy: -90.125 flat angles C4'-P-C4' energy: -84.025 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -137.814 Dist. restrs. and SS energy: 33.072 (S_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: -1417.432113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.432113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.250065 (E_RNA) where: Base-Base interactions energy: -1002.856 where: short stacking energy: -438.479 Base-Backbone interact. energy: -1.526 local terms energy: -452.867482 where: bonds (distance) C4'-P energy: -85.600 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -95.731 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -148.057 Dist. restrs. and SS energy: 39.818 (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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1329.634692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.634692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.118582 (E_RNA) where: Base-Base interactions energy: -947.399 where: short stacking energy: -376.822 Base-Backbone interact. energy: -0.750 local terms energy: -429.969130 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -73.576 flat angles C4'-P-C4' energy: -85.529 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -135.750 Dist. restrs. and SS energy: 48.484 (S_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: 409 Temperature: 1.250000 Total energy: -1219.400205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.400205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.464076 (E_RNA) where: Base-Base interactions energy: -851.908 where: short stacking energy: -360.452 Base-Backbone interact. energy: 2.217 local terms energy: -411.773358 where: bonds (distance) C4'-P energy: -76.237 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 42.064 (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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1185.336600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.336600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.180086 (E_RNA) where: Base-Base interactions energy: -831.432 where: short stacking energy: -357.001 Base-Backbone interact. energy: 0.933 local terms energy: -394.680948 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -111.170 Dist. restrs. and SS energy: 39.843 (S_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: 409 Temperature: 1.350000 Total energy: -1105.928836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.115214 (E_RNA) where: Base-Base interactions energy: -785.891 where: short stacking energy: -332.734 Base-Backbone interact. energy: -1.796 local terms energy: -365.428314 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -77.212 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -116.645 Dist. restrs. and SS energy: 47.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1635.137543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.137543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.088854 (E_RNA) where: Base-Base interactions energy: -1150.089 where: short stacking energy: -475.827 Base-Backbone interact. energy: -1.144 local terms energy: -526.856274 where: bonds (distance) C4'-P energy: -96.946 bonds (distance) P-C4' energy: -90.846 flat angles C4'-P-C4' energy: -111.181 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -160.620 Dist. restrs. and SS energy: 42.951 (S_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: 410 Temperature: 0.950000 Total energy: -1610.841577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.841577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.593327 (E_RNA) where: Base-Base interactions energy: -1118.075 where: short stacking energy: -458.379 Base-Backbone interact. energy: 0.719 local terms energy: -525.237778 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -94.892 flat angles C4'-P-C4' energy: -103.488 flat angles P-C4'-P energy: -75.066 tors. eta vs tors. theta energy: -164.694 Dist. restrs. and SS energy: 31.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1548.466302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.466302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.436260 (E_RNA) where: Base-Base interactions energy: -1086.180 where: short stacking energy: -459.658 Base-Backbone interact. energy: -1.536 local terms energy: -490.720811 where: bonds (distance) C4'-P energy: -90.010 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -102.142 flat angles P-C4'-P energy: -57.519 tors. eta vs tors. theta energy: -160.683 Dist. restrs. and SS energy: 29.970 (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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1474.305982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.305982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.148203 (E_RNA) where: Base-Base interactions energy: -1028.937 where: short stacking energy: -422.579 Base-Backbone interact. energy: -1.021 local terms energy: -473.190253 where: bonds (distance) C4'-P energy: -81.298 bonds (distance) P-C4' energy: -90.457 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -143.511 Dist. restrs. and SS energy: 28.842 (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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1400.768814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.768814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.603277 (E_RNA) where: Base-Base interactions energy: -974.657 where: short stacking energy: -420.892 Base-Backbone interact. energy: -1.449 local terms energy: -458.497157 where: bonds (distance) C4'-P energy: -75.498 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -101.463 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -151.688 Dist. restrs. and SS energy: 33.834 (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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1358.695502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.695502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.516812 (E_RNA) where: Base-Base interactions energy: -960.298 where: short stacking energy: -401.186 Base-Backbone interact. energy: 0.081 local terms energy: -436.299967 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -70.720 flat angles C4'-P-C4' energy: -88.463 flat angles P-C4'-P energy: -64.347 tors. eta vs tors. theta energy: -146.747 Dist. restrs. and SS energy: 37.821 (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: 410 Temperature: 1.200000 Total energy: -1303.077186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.077186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.136589 (E_RNA) where: Base-Base interactions energy: -919.926 where: short stacking energy: -369.436 Base-Backbone interact. energy: -4.390 local terms energy: -420.820798 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -89.207 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -122.358 Dist. restrs. and SS energy: 42.059 (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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1251.833097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.833097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.525460 (E_RNA) where: Base-Base interactions energy: -882.261 where: short stacking energy: -379.867 Base-Backbone interact. energy: -2.692 local terms energy: -416.572092 where: bonds (distance) C4'-P energy: -74.905 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -130.285 Dist. restrs. and SS energy: 49.692 (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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1129.572944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.572944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.960839 (E_RNA) where: Base-Base interactions energy: -803.947 where: short stacking energy: -333.615 Base-Backbone interact. energy: 0.483 local terms energy: -372.496638 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -116.522 Dist. restrs. and SS energy: 46.388 (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: 410 Temperature: 1.350000 Total energy: -1144.469829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.469829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.546467 (E_RNA) where: Base-Base interactions energy: -804.516 where: short stacking energy: -323.483 Base-Backbone interact. energy: -1.027 local terms energy: -382.003433 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -56.753 tors. eta vs tors. theta energy: -130.925 Dist. restrs. and SS energy: 43.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1624.841307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.258392 (E_RNA) where: Base-Base interactions energy: -1157.864 where: short stacking energy: -470.747 Base-Backbone interact. energy: 0.224 local terms energy: -507.618696 where: bonds (distance) C4'-P energy: -80.750 bonds (distance) P-C4' energy: -87.417 flat angles C4'-P-C4' energy: -104.249 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -161.564 Dist. restrs. and SS energy: 40.417 (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: 411 Temperature: 0.950000 Total energy: -1601.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.163746 (E_RNA) where: Base-Base interactions energy: -1111.282 where: short stacking energy: -450.783 Base-Backbone interact. energy: -0.035 local terms energy: -517.846874 where: bonds (distance) C4'-P energy: -89.057 bonds (distance) P-C4' energy: -98.165 flat angles C4'-P-C4' energy: -100.950 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -161.887 Dist. restrs. and SS energy: 27.508 (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: 411 Temperature: 1.000000 Total energy: -1544.222620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.222620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.891357 (E_RNA) where: Base-Base interactions energy: -1097.885 where: short stacking energy: -472.221 Base-Backbone interact. energy: 0.260 local terms energy: -473.266247 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -89.523 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -159.528 Dist. restrs. and SS energy: 26.669 (S_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: 411 Temperature: 1.050000 Total energy: -1400.488096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.488096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.918678 (E_RNA) where: Base-Base interactions energy: -975.626 where: short stacking energy: -399.485 Base-Backbone interact. energy: -0.942 local terms energy: -457.350399 where: bonds (distance) C4'-P energy: -78.547 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -148.138 Dist. restrs. and SS energy: 33.431 (S_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: 411 Temperature: 1.100000 Total energy: -1461.809265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.809265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.282345 (E_RNA) where: Base-Base interactions energy: -1046.075 where: short stacking energy: -441.781 Base-Backbone interact. energy: 0.442 local terms energy: -448.649438 where: bonds (distance) C4'-P energy: -79.020 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -92.956 flat angles P-C4'-P energy: -57.737 tors. eta vs tors. theta energy: -147.718 Dist. restrs. and SS energy: 32.473 (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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1323.775831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.775831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.915721 (E_RNA) where: Base-Base interactions energy: -926.939 where: short stacking energy: -378.537 Base-Backbone interact. energy: 5.293 local terms energy: -447.269729 where: bonds (distance) C4'-P energy: -69.222 bonds (distance) P-C4' energy: -93.444 flat angles C4'-P-C4' energy: -101.720 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -123.430 Dist. restrs. and SS energy: 45.140 (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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1364.837224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.837224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.273833 (E_RNA) where: Base-Base interactions energy: -975.527 where: short stacking energy: -387.761 Base-Backbone interact. energy: 2.244 local terms energy: -431.990664 where: bonds (distance) C4'-P energy: -80.508 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -128.234 Dist. restrs. and SS energy: 40.437 (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: 411 Temperature: 1.250000 Total energy: -1248.523736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.523736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.519001 (E_RNA) where: Base-Base interactions energy: -883.386 where: short stacking energy: -368.897 Base-Backbone interact. energy: 1.056 local terms energy: -409.189470 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -90.845 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -122.244 Dist. restrs. and SS energy: 42.995 (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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1176.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.989953 (E_RNA) where: Base-Base interactions energy: -860.731 where: short stacking energy: -344.132 Base-Backbone interact. energy: -2.735 local terms energy: -365.524500 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -77.456 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -114.532 Dist. restrs. and SS energy: 52.936 (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: 411 Temperature: 1.350000 Total energy: -1137.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.028901 (E_RNA) where: Base-Base interactions energy: -824.976 where: short stacking energy: -324.357 Base-Backbone interact. energy: -1.352 local terms energy: -355.701565 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -80.261 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -107.149 Dist. restrs. and SS energy: 44.415 (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: 412 Temperature: 0.900000 Total energy: -1617.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.942738 (E_RNA) where: Base-Base interactions energy: -1150.908 where: short stacking energy: -487.157 Base-Backbone interact. energy: -0.936 local terms energy: -506.098762 where: bonds (distance) C4'-P energy: -86.754 bonds (distance) P-C4' energy: -93.264 flat angles C4'-P-C4' energy: -101.334 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -158.440 Dist. restrs. and SS energy: 40.636 (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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1604.174912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.987672 (E_RNA) where: Base-Base interactions energy: -1124.561 where: short stacking energy: -462.488 Base-Backbone interact. energy: -2.024 local terms energy: -506.402096 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -95.064 flat angles C4'-P-C4' energy: -96.612 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -159.129 Dist. restrs. and SS energy: 28.813 (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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1538.284784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.284784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.422852 (E_RNA) where: Base-Base interactions energy: -1085.770 where: short stacking energy: -459.795 Base-Backbone interact. energy: -0.853 local terms energy: -479.799208 where: bonds (distance) C4'-P energy: -95.160 bonds (distance) P-C4' energy: -74.940 flat angles C4'-P-C4' energy: -89.932 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -151.142 Dist. restrs. and SS energy: 28.138 (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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1416.841178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.841178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.122351 (E_RNA) where: Base-Base interactions energy: -1003.536 where: short stacking energy: -432.455 Base-Backbone interact. energy: -3.264 local terms energy: -454.322218 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -80.091 flat angles C4'-P-C4' energy: -101.100 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -146.067 Dist. restrs. and SS energy: 44.281 (S_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: 412 Temperature: 1.100000 Total energy: -1487.973501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.224079 (E_RNA) where: Base-Base interactions energy: -1054.942 where: short stacking energy: -432.377 Base-Backbone interact. energy: 0.167 local terms energy: -465.449641 where: bonds (distance) C4'-P energy: -75.303 bonds (distance) P-C4' energy: -80.264 flat angles C4'-P-C4' energy: -95.872 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -151.827 Dist. restrs. and SS energy: 32.251 (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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1299.959963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.959963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.515062 (E_RNA) where: Base-Base interactions energy: -903.542 where: short stacking energy: -368.615 Base-Backbone interact. energy: 1.564 local terms energy: -437.536779 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -83.547 flat angles C4'-P-C4' energy: -92.946 flat angles P-C4'-P energy: -71.131 tors. eta vs tors. theta energy: -120.512 Dist. restrs. and SS energy: 39.555 (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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1335.053274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.053274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.875571 (E_RNA) where: Base-Base interactions energy: -947.788 where: short stacking energy: -385.801 Base-Backbone interact. energy: -0.368 local terms energy: -427.719123 where: bonds (distance) C4'-P energy: -80.614 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -86.797 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -129.744 Dist. restrs. and SS energy: 40.822 (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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1223.880256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.880256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.638717 (E_RNA) where: Base-Base interactions energy: -855.482 where: short stacking energy: -340.208 Base-Backbone interact. energy: 0.383 local terms energy: -401.540649 where: bonds (distance) C4'-P energy: -83.163 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -111.599 Dist. restrs. and SS energy: 32.758 (S_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: 412 Temperature: 1.300000 Total energy: -1164.052564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.052564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.066865 (E_RNA) where: Base-Base interactions energy: -838.922 where: short stacking energy: -346.432 Base-Backbone interact. energy: 0.544 local terms energy: -377.688414 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -79.857 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -116.014 Dist. restrs. and SS energy: 52.014 (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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1146.274562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.274562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.073962 (E_RNA) where: Base-Base interactions energy: -796.252 where: short stacking energy: -327.271 Base-Backbone interact. energy: -0.777 local terms energy: -403.044867 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -79.107 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -119.208 Dist. restrs. and SS energy: 53.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1603.164249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.164249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.929205 (E_RNA) where: Base-Base interactions energy: -1149.590 where: short stacking energy: -480.314 Base-Backbone interact. energy: -0.852 local terms energy: -495.487283 where: bonds (distance) C4'-P energy: -88.537 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -153.971 Dist. restrs. and SS energy: 42.765 (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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1572.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.140153 (E_RNA) where: Base-Base interactions energy: -1128.846 where: short stacking energy: -477.816 Base-Backbone interact. energy: -0.644 local terms energy: -476.650111 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -91.969 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -158.225 Dist. restrs. and SS energy: 33.710 (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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1538.196228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.196228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.992054 (E_RNA) where: Base-Base interactions energy: -1101.592 where: short stacking energy: -451.552 Base-Backbone interact. energy: -1.090 local terms energy: -473.310164 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -91.200 flat angles P-C4'-P energy: -67.828 tors. eta vs tors. theta energy: -152.661 Dist. restrs. and SS energy: 37.796 (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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1495.220803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.220803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.604918 (E_RNA) where: Base-Base interactions energy: -1064.854 where: short stacking energy: -432.508 Base-Backbone interact. energy: -0.479 local terms energy: -460.271859 where: bonds (distance) C4'-P energy: -83.791 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -91.526 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -150.225 Dist. restrs. and SS energy: 30.384 (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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1391.383157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.383157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.581888 (E_RNA) where: Base-Base interactions energy: -994.046 where: short stacking energy: -422.494 Base-Backbone interact. energy: -0.325 local terms energy: -431.210531 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -97.267 flat angles P-C4'-P energy: -62.673 tors. eta vs tors. theta energy: -136.071 Dist. restrs. and SS energy: 34.199 (S_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: -1342.426111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.426111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.930292 (E_RNA) where: Base-Base interactions energy: -959.013 where: short stacking energy: -374.428 Base-Backbone interact. energy: -0.280 local terms energy: -429.636653 where: bonds (distance) C4'-P energy: -77.121 bonds (distance) P-C4' energy: -84.610 flat angles C4'-P-C4' energy: -92.547 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -122.649 Dist. restrs. and SS energy: 46.504 (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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1247.116617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.116617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.290259 (E_RNA) where: Base-Base interactions energy: -874.411 where: short stacking energy: -350.312 Base-Backbone interact. energy: -0.460 local terms energy: -414.419065 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -78.318 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -125.338 Dist. restrs. and SS energy: 42.174 (S_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: 413 Temperature: 1.250000 Total energy: -1248.314339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.314339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.706984 (E_RNA) where: Base-Base interactions energy: -877.224 where: short stacking energy: -362.349 Base-Backbone interact. energy: 1.022 local terms energy: -408.505369 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -99.731 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -127.639 Dist. restrs. and SS energy: 36.393 (S_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: 413 Temperature: 1.300000 Total energy: -1151.187825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.187825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.690112 (E_RNA) where: Base-Base interactions energy: -824.142 where: short stacking energy: -316.873 Base-Backbone interact. energy: 0.865 local terms energy: -382.413162 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -60.924 flat angles C4'-P-C4' energy: -91.421 flat angles P-C4'-P energy: -57.641 tors. eta vs tors. theta energy: -105.903 Dist. restrs. and SS energy: 54.502 (S_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: 413 Temperature: 1.350000 Total energy: -1068.586331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.586331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.359526 (E_RNA) where: Base-Base interactions energy: -769.449 where: short stacking energy: -298.468 Base-Backbone interact. energy: -0.981 local terms energy: -342.930010 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -88.608 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 44.773 (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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1607.838864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.838864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.521686 (E_RNA) where: Base-Base interactions energy: -1120.642 where: short stacking energy: -469.787 Base-Backbone interact. energy: 0.794 local terms energy: -529.673510 where: bonds (distance) C4'-P energy: -87.118 bonds (distance) P-C4' energy: -100.035 flat angles C4'-P-C4' energy: -111.165 flat angles P-C4'-P energy: -72.028 tors. eta vs tors. theta energy: -159.327 Dist. restrs. and SS energy: 41.683 (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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1591.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.451789 (E_RNA) where: Base-Base interactions energy: -1132.867 where: short stacking energy: -484.269 Base-Backbone interact. energy: 2.401 local terms energy: -489.986131 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -101.506 flat angles P-C4'-P energy: -67.289 tors. eta vs tors. theta energy: -162.782 Dist. restrs. and SS energy: 28.939 (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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1529.747493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.747493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.416361 (E_RNA) where: Base-Base interactions energy: -1098.137 where: short stacking energy: -466.844 Base-Backbone interact. energy: -0.707 local terms energy: -461.572467 where: bonds (distance) C4'-P energy: -81.341 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -95.011 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -151.653 Dist. restrs. and SS energy: 30.669 (S_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: 414 Temperature: 1.050000 Total energy: -1518.924217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.924217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.140311 (E_RNA) where: Base-Base interactions energy: -1064.509 where: short stacking energy: -432.092 Base-Backbone interact. energy: -2.216 local terms energy: -483.415047 where: bonds (distance) C4'-P energy: -88.667 bonds (distance) P-C4' energy: -85.068 flat angles C4'-P-C4' energy: -98.293 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -150.989 Dist. restrs. and SS energy: 31.216 (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: 414 Temperature: 1.100000 Total energy: -1425.837419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.837419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.408666 (E_RNA) where: Base-Base interactions energy: -1010.570 where: short stacking energy: -411.128 Base-Backbone interact. energy: 2.735 local terms energy: -449.573694 where: bonds (distance) C4'-P energy: -77.210 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -98.402 flat angles P-C4'-P energy: -54.027 tors. eta vs tors. theta energy: -140.490 Dist. restrs. and SS energy: 31.571 (S_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: -1334.071924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.071924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.880806 (E_RNA) where: Base-Base interactions energy: -927.719 where: short stacking energy: -383.614 Base-Backbone interact. energy: -0.226 local terms energy: -440.936244 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -85.126 flat angles C4'-P-C4' energy: -87.927 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -134.239 Dist. restrs. and SS energy: 34.809 (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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1323.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.149095 (E_RNA) where: Base-Base interactions energy: -933.445 where: short stacking energy: -400.063 Base-Backbone interact. energy: -0.729 local terms energy: -427.975397 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -81.705 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -134.533 Dist. restrs. and SS energy: 38.482 (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: 414 Temperature: 1.250000 Total energy: -1235.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.991129 (E_RNA) where: Base-Base interactions energy: -857.161 where: short stacking energy: -337.807 Base-Backbone interact. energy: -0.556 local terms energy: -423.274232 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -86.603 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: 45.914 (S_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: 414 Temperature: 1.300000 Total energy: -1183.879197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.879197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.435771 (E_RNA) where: Base-Base interactions energy: -820.770 where: short stacking energy: -325.744 Base-Backbone interact. energy: -1.449 local terms energy: -407.216068 where: bonds (distance) C4'-P energy: -76.381 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -131.844 Dist. restrs. and SS energy: 45.557 (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: 414 Temperature: 1.350000 Total energy: -1040.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.495816 (E_RNA) where: Base-Base interactions energy: -743.430 where: short stacking energy: -298.398 Base-Backbone interact. energy: -1.372 local terms energy: -353.694269 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -98.786 Dist. restrs. and SS energy: 58.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1622.165942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.847947 (E_RNA) where: Base-Base interactions energy: -1126.292 where: short stacking energy: -478.909 Base-Backbone interact. energy: -0.790 local terms energy: -538.766119 where: bonds (distance) C4'-P energy: -92.242 bonds (distance) P-C4' energy: -95.749 flat angles C4'-P-C4' energy: -105.666 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -162.558 Dist. restrs. and SS energy: 43.682 (S_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: 415 Temperature: 0.950000 Total energy: -1609.047061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.047061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.705975 (E_RNA) where: Base-Base interactions energy: -1125.031 where: short stacking energy: -459.618 Base-Backbone interact. energy: -0.865 local terms energy: -511.810292 where: bonds (distance) C4'-P energy: -80.617 bonds (distance) P-C4' energy: -96.104 flat angles C4'-P-C4' energy: -98.149 flat angles P-C4'-P energy: -78.630 tors. eta vs tors. theta energy: -158.311 Dist. restrs. and SS energy: 28.659 (S_DIST_RNA) chem. 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: -1541.976767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.976767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.502757 (E_RNA) where: Base-Base interactions energy: -1084.796 where: short stacking energy: -451.629 Base-Backbone interact. energy: -0.814 local terms energy: -487.893098 where: bonds (distance) C4'-P energy: -85.174 bonds (distance) P-C4' energy: -83.368 flat angles C4'-P-C4' energy: -88.574 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -159.903 Dist. restrs. and SS energy: 31.526 (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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1449.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.710009 (E_RNA) where: Base-Base interactions energy: -1015.034 where: short stacking energy: -420.161 Base-Backbone interact. energy: 0.012 local terms energy: -469.688286 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -90.395 flat angles C4'-P-C4' energy: -97.375 flat angles P-C4'-P energy: -67.772 tors. eta vs tors. theta energy: -145.755 Dist. restrs. and SS energy: 34.821 (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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1497.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.725177 (E_RNA) where: Base-Base interactions energy: -1066.099 where: short stacking energy: -438.453 Base-Backbone interact. energy: -2.049 local terms energy: -459.577090 where: bonds (distance) C4'-P energy: -77.612 bonds (distance) P-C4' energy: -85.000 flat angles C4'-P-C4' energy: -90.567 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -150.966 Dist. restrs. and SS energy: 30.178 (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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1359.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.972620 (E_RNA) where: Base-Base interactions energy: -950.479 where: short stacking energy: -394.579 Base-Backbone interact. energy: 0.338 local terms energy: -443.831663 where: bonds (distance) C4'-P energy: -82.761 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -87.941 flat angles P-C4'-P energy: -65.305 tors. eta vs tors. theta energy: -127.676 Dist. restrs. and SS energy: 34.628 (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: 415 Temperature: 1.200000 Total energy: -1288.938918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.938918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.092610 (E_RNA) where: Base-Base interactions energy: -902.888 where: short stacking energy: -386.067 Base-Backbone interact. energy: -1.251 local terms energy: -414.954294 where: bonds (distance) C4'-P energy: -72.588 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -92.058 flat angles P-C4'-P energy: -58.098 tors. eta vs tors. theta energy: -123.763 Dist. restrs. and SS energy: 30.154 (S_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: -1222.673060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.673060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.656311 (E_RNA) where: Base-Base interactions energy: -844.679 where: short stacking energy: -344.447 Base-Backbone interact. energy: -1.256 local terms energy: -424.721372 where: bonds (distance) C4'-P energy: -93.692 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -115.014 Dist. restrs. and SS energy: 47.983 (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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1177.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.632318 (E_RNA) where: Base-Base interactions energy: -821.630 where: short stacking energy: -348.397 Base-Backbone interact. energy: -0.571 local terms energy: -393.430700 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -78.626 flat angles C4'-P-C4' energy: -90.223 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -111.411 Dist. restrs. and SS energy: 38.116 (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: 415 Temperature: 1.350000 Total energy: -1030.467972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.467972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.735335 (E_RNA) where: Base-Base interactions energy: -750.084 where: short stacking energy: -298.140 Base-Backbone interact. energy: -1.509 local terms energy: -331.141957 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -92.566 Dist. restrs. and SS energy: 52.267 (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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1644.091920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.091920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.235458 (E_RNA) where: Base-Base interactions energy: -1143.404 where: short stacking energy: -484.892 Base-Backbone interact. energy: -2.471 local terms energy: -532.360229 where: bonds (distance) C4'-P energy: -91.142 bonds (distance) P-C4' energy: -94.317 flat angles C4'-P-C4' energy: -110.433 flat angles P-C4'-P energy: -72.090 tors. eta vs tors. theta energy: -164.378 Dist. restrs. and SS energy: 34.144 (S_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: 416 Temperature: 0.950000 Total energy: -1575.982040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.982040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.027333 (E_RNA) where: Base-Base interactions energy: -1127.396 where: short stacking energy: -459.404 Base-Backbone interact. energy: -1.968 local terms energy: -490.663459 where: bonds (distance) C4'-P energy: -81.920 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -100.725 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -160.921 Dist. restrs. and SS energy: 44.045 (S_DIST_RNA) chem. 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: -1536.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.059416 (E_RNA) where: Base-Base interactions energy: -1085.520 where: short stacking energy: -443.485 Base-Backbone interact. energy: -0.794 local terms energy: -478.745320 where: bonds (distance) C4'-P energy: -89.589 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -66.530 tors. eta vs tors. theta energy: -157.750 Dist. restrs. and SS energy: 28.508 (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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1448.100674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.100674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.091581 (E_RNA) where: Base-Base interactions energy: -1023.448 where: short stacking energy: -442.865 Base-Backbone interact. energy: -1.759 local terms energy: -452.884569 where: bonds (distance) C4'-P energy: -75.201 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -87.804 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -147.610 Dist. restrs. and SS energy: 29.991 (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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1468.899702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.044477 (E_RNA) where: Base-Base interactions energy: -1036.988 where: short stacking energy: -437.331 Base-Backbone interact. energy: -0.406 local terms energy: -465.650441 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -87.715 flat angles C4'-P-C4' energy: -96.631 flat angles P-C4'-P energy: -63.424 tors. eta vs tors. theta energy: -148.778 Dist. restrs. and SS energy: 34.145 (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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1329.762085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.762085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.824172 (E_RNA) where: Base-Base interactions energy: -950.717 where: short stacking energy: -383.796 Base-Backbone interact. energy: -0.581 local terms energy: -415.526426 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -132.429 Dist. restrs. and SS energy: 37.062 (S_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: 416 Temperature: 1.200000 Total energy: -1272.836620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.836620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.426662 (E_RNA) where: Base-Base interactions energy: -884.627 where: short stacking energy: -364.953 Base-Backbone interact. energy: -0.590 local terms energy: -427.209258 where: bonds (distance) C4'-P energy: -83.207 bonds (distance) P-C4' energy: -70.354 flat angles C4'-P-C4' energy: -91.664 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -119.745 Dist. restrs. and SS energy: 39.590 (S_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: -1269.338419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.338419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.320601 (E_RNA) where: Base-Base interactions energy: -897.017 where: short stacking energy: -400.729 Base-Backbone interact. energy: 0.368 local terms energy: -420.672017 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -53.053 tors. eta vs tors. theta energy: -131.580 Dist. restrs. and SS energy: 47.982 (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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1183.347908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.347908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.073013 (E_RNA) where: Base-Base interactions energy: -865.423 where: short stacking energy: -358.395 Base-Backbone interact. energy: -1.114 local terms energy: -354.536040 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -63.944 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -108.101 Dist. restrs. and SS energy: 37.725 (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: 416 Temperature: 1.350000 Total energy: -1064.975581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.975581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.545572 (E_RNA) where: Base-Base interactions energy: -788.789 where: short stacking energy: -320.185 Base-Backbone interact. energy: -1.233 local terms energy: -322.524035 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 47.570 (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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1648.733318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.733318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.795271 (E_RNA) where: Base-Base interactions energy: -1142.001 where: short stacking energy: -484.792 Base-Backbone interact. energy: -1.575 local terms energy: -537.219507 where: bonds (distance) C4'-P energy: -96.418 bonds (distance) P-C4' energy: -95.333 flat angles C4'-P-C4' energy: -107.173 flat angles P-C4'-P energy: -77.460 tors. eta vs tors. theta energy: -160.834 Dist. restrs. and SS energy: 32.062 (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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1597.993783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.112287 (E_RNA) where: Base-Base interactions energy: -1142.845 where: short stacking energy: -475.482 Base-Backbone interact. energy: 0.296 local terms energy: -501.563325 where: bonds (distance) C4'-P energy: -84.759 bonds (distance) P-C4' energy: -88.394 flat angles C4'-P-C4' energy: -104.713 flat angles P-C4'-P energy: -66.041 tors. eta vs tors. theta energy: -157.656 Dist. restrs. and SS energy: 46.119 (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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1511.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.964804 (E_RNA) where: Base-Base interactions energy: -1068.713 where: short stacking energy: -426.043 Base-Backbone interact. energy: 2.139 local terms energy: -474.391308 where: bonds (distance) C4'-P energy: -89.560 bonds (distance) P-C4' energy: -84.080 flat angles C4'-P-C4' energy: -89.499 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -152.128 Dist. restrs. and SS energy: 28.984 (S_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: 417 Temperature: 1.050000 Total energy: -1513.717776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.717776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.051582 (E_RNA) where: Base-Base interactions energy: -1064.453 where: short stacking energy: -433.375 Base-Backbone interact. energy: -1.235 local terms energy: -482.364319 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -100.156 flat angles P-C4'-P energy: -70.202 tors. eta vs tors. theta energy: -150.037 Dist. restrs. and SS energy: 34.334 (S_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: 417 Temperature: 1.100000 Total energy: -1387.252607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.252607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.858437 (E_RNA) where: Base-Base interactions energy: -980.161 where: short stacking energy: -420.418 Base-Backbone interact. energy: -1.663 local terms energy: -439.034388 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -95.398 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -138.821 Dist. restrs. and SS energy: 33.606 (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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1348.409113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.409113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.587795 (E_RNA) where: Base-Base interactions energy: -942.929 where: short stacking energy: -391.078 Base-Backbone interact. energy: -1.526 local terms energy: -446.131859 where: bonds (distance) C4'-P energy: -88.819 bonds (distance) P-C4' energy: -75.924 flat angles C4'-P-C4' energy: -84.491 flat angles P-C4'-P energy: -66.687 tors. eta vs tors. theta energy: -130.210 Dist. restrs. and SS energy: 42.179 (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: 417 Temperature: 1.200000 Total energy: -1259.494686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.494686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.379982 (E_RNA) where: Base-Base interactions energy: -911.933 where: short stacking energy: -356.210 Base-Backbone interact. energy: -1.708 local terms energy: -382.739001 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -79.428 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -125.331 Dist. restrs. and SS energy: 36.885 (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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1250.816250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.816250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.226243 (E_RNA) where: Base-Base interactions energy: -892.404 where: short stacking energy: -365.455 Base-Backbone interact. energy: -2.542 local terms energy: -399.279516 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -114.494 Dist. restrs. and SS energy: 43.410 (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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1177.435504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.435504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.683210 (E_RNA) where: Base-Base interactions energy: -855.601 where: short stacking energy: -371.017 Base-Backbone interact. energy: 1.429 local terms energy: -372.510693 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -121.198 Dist. restrs. and SS energy: 49.248 (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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1112.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.989509 (E_RNA) where: Base-Base interactions energy: -781.072 where: short stacking energy: -308.982 Base-Backbone interact. energy: -2.867 local terms energy: -377.050446 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -118.743 Dist. restrs. and SS energy: 48.433 (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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1645.030086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.030086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.243816 (E_RNA) where: Base-Base interactions energy: -1170.586 where: short stacking energy: -497.848 Base-Backbone interact. energy: -1.709 local terms energy: -505.948572 where: bonds (distance) C4'-P energy: -76.329 bonds (distance) P-C4' energy: -87.306 flat angles C4'-P-C4' energy: -111.540 flat angles P-C4'-P energy: -64.760 tors. eta vs tors. theta energy: -166.013 Dist. restrs. and SS energy: 33.214 (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: 418 Temperature: 0.950000 Total energy: -1573.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.027641 (E_RNA) where: Base-Base interactions energy: -1111.369 where: short stacking energy: -474.528 Base-Backbone interact. energy: 0.084 local terms energy: -502.741839 where: bonds (distance) C4'-P energy: -82.890 bonds (distance) P-C4' energy: -87.373 flat angles C4'-P-C4' energy: -104.699 flat angles P-C4'-P energy: -67.967 tors. eta vs tors. theta energy: -159.813 Dist. restrs. and SS energy: 40.434 (S_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: 418 Temperature: 1.000000 Total energy: -1538.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.113701 (E_RNA) where: Base-Base interactions energy: -1099.040 where: short stacking energy: -486.929 Base-Backbone interact. energy: -0.796 local terms energy: -473.277998 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -78.486 flat angles C4'-P-C4' energy: -98.321 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -156.313 Dist. restrs. and SS energy: 35.058 (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: 418 Temperature: 1.050000 Total energy: -1476.831581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.831581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.477068 (E_RNA) where: Base-Base interactions energy: -1036.930 where: short stacking energy: -421.834 Base-Backbone interact. energy: -0.930 local terms energy: -468.617283 where: bonds (distance) C4'-P energy: -83.069 bonds (distance) P-C4' energy: -84.415 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -141.458 Dist. restrs. and SS energy: 29.645 (S_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: 418 Temperature: 1.100000 Total energy: -1360.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.532841 (E_RNA) where: Base-Base interactions energy: -985.734 where: short stacking energy: -396.438 Base-Backbone interact. energy: 3.089 local terms energy: -411.888441 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -73.632 flat angles C4'-P-C4' energy: -81.256 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -128.366 Dist. restrs. and SS energy: 34.351 (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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1413.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.050878 (E_RNA) where: Base-Base interactions energy: -1009.937 where: short stacking energy: -413.531 Base-Backbone interact. energy: 0.943 local terms energy: -435.056720 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -78.545 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -138.579 Dist. restrs. and SS energy: 30.888 (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: 418 Temperature: 1.200000 Total energy: -1278.725500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.725500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.693415 (E_RNA) where: Base-Base interactions energy: -920.916 where: short stacking energy: -379.614 Base-Backbone interact. energy: -0.829 local terms energy: -400.948324 where: bonds (distance) C4'-P energy: -76.404 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -120.768 Dist. restrs. and SS energy: 43.968 (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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1251.409261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.409261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.740159 (E_RNA) where: Base-Base interactions energy: -885.519 where: short stacking energy: -348.664 Base-Backbone interact. energy: -0.595 local terms energy: -415.626291 where: bonds (distance) C4'-P energy: -85.099 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -117.437 Dist. restrs. and SS energy: 50.331 (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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1188.108116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.108116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.043977 (E_RNA) where: Base-Base interactions energy: -836.410 where: short stacking energy: -352.050 Base-Backbone interact. energy: -0.783 local terms energy: -386.850917 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -86.300 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 35.936 (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: 418 Temperature: 1.350000 Total energy: -1101.518048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.518048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.867523 (E_RNA) where: Base-Base interactions energy: -784.421 where: short stacking energy: -326.767 Base-Backbone interact. energy: -0.821 local terms energy: -370.625097 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -81.238 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -96.707 Dist. restrs. and SS energy: 54.349 (S_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: -1656.864083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.484581 (E_RNA) where: Base-Base interactions energy: -1154.792 where: short stacking energy: -485.140 Base-Backbone interact. energy: -0.167 local terms energy: -534.525707 where: bonds (distance) C4'-P energy: -87.930 bonds (distance) P-C4' energy: -96.041 flat angles C4'-P-C4' energy: -109.144 flat angles P-C4'-P energy: -74.316 tors. eta vs tors. theta energy: -167.095 Dist. restrs. and SS energy: 32.620 (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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1574.248505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.248505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.411571 (E_RNA) where: Base-Base interactions energy: -1117.961 where: short stacking energy: -460.013 Base-Backbone interact. energy: -0.290 local terms energy: -486.159777 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -94.217 flat angles C4'-P-C4' energy: -88.860 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -160.601 Dist. restrs. and SS energy: 30.163 (S_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: 419 Temperature: 1.000000 Total energy: -1570.046948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.046948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.520278 (E_RNA) where: Base-Base interactions energy: -1116.433 where: short stacking energy: -446.988 Base-Backbone interact. energy: -1.422 local terms energy: -489.665240 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -102.832 flat angles P-C4'-P energy: -71.876 tors. eta vs tors. theta energy: -147.545 Dist. restrs. and SS energy: 37.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1489.760917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.760917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.260800 (E_RNA) where: Base-Base interactions energy: -1050.548 where: short stacking energy: -428.181 Base-Backbone interact. energy: -0.052 local terms energy: -467.660673 where: bonds (distance) C4'-P energy: -93.518 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -145.997 Dist. restrs. and SS energy: 28.500 (S_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: 419 Temperature: 1.100000 Total energy: -1416.938303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.938303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.413170 (E_RNA) where: Base-Base interactions energy: -999.725 where: short stacking energy: -415.686 Base-Backbone interact. energy: -1.343 local terms energy: -449.345265 where: bonds (distance) C4'-P energy: -79.668 bonds (distance) P-C4' energy: -82.019 flat angles C4'-P-C4' energy: -98.477 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -133.454 Dist. restrs. and SS energy: 33.475 (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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1371.514087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.514087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.736876 (E_RNA) where: Base-Base interactions energy: -979.869 where: short stacking energy: -417.922 Base-Backbone interact. energy: -1.366 local terms energy: -426.501264 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -140.131 Dist. restrs. and SS energy: 36.223 (S_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: 419 Temperature: 1.200000 Total energy: -1288.535595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.535595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.048492 (E_RNA) where: Base-Base interactions energy: -911.237 where: short stacking energy: -388.241 Base-Backbone interact. energy: 0.538 local terms energy: -419.349903 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -85.147 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -133.609 Dist. restrs. and SS energy: 41.513 (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: 419 Temperature: 1.250000 Total energy: -1213.739158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.739158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.390127 (E_RNA) where: Base-Base interactions energy: -876.026 where: short stacking energy: -354.329 Base-Backbone interact. energy: -0.156 local terms energy: -372.208780 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -116.005 Dist. restrs. and SS energy: 34.651 (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: 419 Temperature: 1.300000 Total energy: -1204.747746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.747746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.136953 (E_RNA) where: Base-Base interactions energy: -886.076 where: short stacking energy: -353.935 Base-Backbone interact. energy: -0.523 local terms energy: -371.537974 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -95.853 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -114.134 Dist. restrs. and SS energy: 53.389 (S_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: 419 Temperature: 1.350000 Total energy: -1036.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.164457 (E_RNA) where: Base-Base interactions energy: -776.467 where: short stacking energy: -323.852 Base-Backbone interact. energy: 2.501 local terms energy: -321.198627 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -69.751 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -93.445 Dist. restrs. and SS energy: 58.287 (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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1639.442794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.400948 (E_RNA) where: Base-Base interactions energy: -1160.055 where: short stacking energy: -489.500 Base-Backbone interact. energy: -1.660 local terms energy: -514.685917 where: bonds (distance) C4'-P energy: -93.898 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -106.929 flat angles P-C4'-P energy: -78.796 tors. eta vs tors. theta energy: -159.055 Dist. restrs. and SS energy: 36.958 (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: 420 Temperature: 0.950000 Total energy: -1588.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.495556 (E_RNA) where: Base-Base interactions energy: -1133.499 where: short stacking energy: -468.053 Base-Backbone interact. energy: -1.982 local terms energy: -484.014915 where: bonds (distance) C4'-P energy: -80.472 bonds (distance) P-C4' energy: -81.755 flat angles C4'-P-C4' energy: -105.068 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -154.707 Dist. restrs. and SS energy: 31.279 (S_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: 420 Temperature: 1.000000 Total energy: -1560.101137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.771532 (E_RNA) where: Base-Base interactions energy: -1137.097 where: short stacking energy: -486.836 Base-Backbone interact. energy: -1.068 local terms energy: -462.605806 where: bonds (distance) C4'-P energy: -62.456 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -95.969 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -156.461 Dist. restrs. and SS energy: 40.670 (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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1502.932309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.932309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.953027 (E_RNA) where: Base-Base interactions energy: -1092.611 where: short stacking energy: -436.873 Base-Backbone interact. energy: -1.568 local terms energy: -447.774072 where: bonds (distance) C4'-P energy: -79.905 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -142.670 Dist. restrs. and SS energy: 39.021 (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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1415.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.052278 (E_RNA) where: Base-Base interactions energy: -1014.067 where: short stacking energy: -414.479 Base-Backbone interact. energy: -1.960 local terms energy: -432.024639 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -86.974 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -132.630 Dist. restrs. and SS energy: 32.439 (S_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: 420 Temperature: 1.150000 Total energy: -1381.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.859613 (E_RNA) where: Base-Base interactions energy: -993.530 where: short stacking energy: -406.969 Base-Backbone interact. energy: -0.825 local terms energy: -425.505232 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -89.025 flat angles C4'-P-C4' energy: -84.196 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -134.631 Dist. restrs. and SS energy: 38.678 (S_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: 420 Temperature: 1.200000 Total energy: -1326.807038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.807038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.540777 (E_RNA) where: Base-Base interactions energy: -942.716 where: short stacking energy: -388.429 Base-Backbone interact. energy: -0.772 local terms energy: -429.052340 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -133.666 Dist. restrs. and SS energy: 45.734 (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: 420 Temperature: 1.250000 Total energy: -1209.264146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.264146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.743801 (E_RNA) where: Base-Base interactions energy: -868.404 where: short stacking energy: -357.874 Base-Backbone interact. energy: 2.667 local terms energy: -390.006218 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -78.850 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -115.129 Dist. restrs. and SS energy: 46.480 (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: 420 Temperature: 1.300000 Total energy: -1198.315091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.315091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.220254 (E_RNA) where: Base-Base interactions energy: -866.314 where: short stacking energy: -352.617 Base-Backbone interact. energy: 3.249 local terms energy: -387.154949 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -84.049 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 51.905 (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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1009.337637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.337637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.266799 (E_RNA) where: Base-Base interactions energy: -715.268 where: short stacking energy: -295.865 Base-Backbone interact. energy: 2.141 local terms energy: -345.140076 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -73.747 flat angles C4'-P-C4' energy: -71.900 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 48.929 (S_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: -1641.276441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.276441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.084176 (E_RNA) where: Base-Base interactions energy: -1146.329 where: short stacking energy: -503.088 Base-Backbone interact. energy: 2.059 local terms energy: -526.813668 where: bonds (distance) C4'-P energy: -94.972 bonds (distance) P-C4' energy: -96.459 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -69.594 tors. eta vs tors. theta energy: -166.253 Dist. restrs. and SS energy: 29.808 (S_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: -1588.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.304677 (E_RNA) where: Base-Base interactions energy: -1128.905 where: short stacking energy: -466.216 Base-Backbone interact. energy: 1.738 local terms energy: -501.137063 where: bonds (distance) C4'-P energy: -86.017 bonds (distance) P-C4' energy: -84.552 flat angles C4'-P-C4' energy: -104.576 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -150.918 Dist. restrs. and SS energy: 40.073 (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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1532.358198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.358198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.967267 (E_RNA) where: Base-Base interactions energy: -1085.164 where: short stacking energy: -448.786 Base-Backbone interact. energy: -3.368 local terms energy: -475.435147 where: bonds (distance) C4'-P energy: -82.952 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -99.800 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -152.048 Dist. restrs. and SS energy: 31.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1500.438334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.438334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.064211 (E_RNA) where: Base-Base interactions energy: -1053.915 where: short stacking energy: -442.969 Base-Backbone interact. energy: -1.078 local terms energy: -480.071350 where: bonds (distance) C4'-P energy: -81.752 bonds (distance) P-C4' energy: -83.413 flat angles C4'-P-C4' energy: -100.694 flat angles P-C4'-P energy: -62.473 tors. eta vs tors. theta energy: -151.740 Dist. restrs. and SS energy: 34.626 (S_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: -1401.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.640716 (E_RNA) where: Base-Base interactions energy: -982.806 where: short stacking energy: -410.722 Base-Backbone interact. energy: -2.219 local terms energy: -446.615320 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -85.280 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -65.056 tors. eta vs tors. theta energy: -135.610 Dist. restrs. and SS energy: 30.255 (S_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: 421 Temperature: 1.150000 Total energy: -1370.842427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.722154 (E_RNA) where: Base-Base interactions energy: -969.131 where: short stacking energy: -410.483 Base-Backbone interact. energy: 0.679 local terms energy: -435.269936 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -98.583 flat angles P-C4'-P energy: -62.393 tors. eta vs tors. theta energy: -141.535 Dist. restrs. and SS energy: 32.880 (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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1295.200431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.200431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.840984 (E_RNA) where: Base-Base interactions energy: -911.689 where: short stacking energy: -377.794 Base-Backbone interact. energy: -0.143 local terms energy: -415.009075 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -76.488 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -125.088 Dist. restrs. and SS energy: 31.641 (S_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: 421 Temperature: 1.250000 Total energy: -1233.762602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.762602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.920969 (E_RNA) where: Base-Base interactions energy: -898.998 where: short stacking energy: -366.208 Base-Backbone interact. energy: -0.803 local terms energy: -381.119950 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -80.316 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -106.226 Dist. restrs. and SS energy: 47.158 (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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1188.089578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.089578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.520787 (E_RNA) where: Base-Base interactions energy: -867.265 where: short stacking energy: -325.042 Base-Backbone interact. energy: 0.279 local terms energy: -360.535132 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -72.092 flat angles C4'-P-C4' energy: -66.061 flat angles P-C4'-P energy: -53.370 tors. eta vs tors. theta energy: -109.528 Dist. restrs. and SS energy: 39.431 (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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1094.520244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.520244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.502387 (E_RNA) where: Base-Base interactions energy: -779.287 where: short stacking energy: -310.753 Base-Backbone interact. energy: -0.563 local terms energy: -355.652813 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -101.776 Dist. restrs. and SS energy: 40.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1623.259384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.259384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.608569 (E_RNA) where: Base-Base interactions energy: -1162.271 where: short stacking energy: -483.252 Base-Backbone interact. energy: 0.159 local terms energy: -502.497338 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -91.660 flat angles C4'-P-C4' energy: -102.481 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -161.538 Dist. restrs. and SS energy: 41.349 (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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1601.233015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.233015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.162895 (E_RNA) where: Base-Base interactions energy: -1119.368 where: short stacking energy: -480.415 Base-Backbone interact. energy: -2.147 local terms energy: -511.647345 where: bonds (distance) C4'-P energy: -77.703 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -109.649 flat angles P-C4'-P energy: -74.107 tors. eta vs tors. theta energy: -160.141 Dist. restrs. and SS energy: 31.930 (S_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: 422 Temperature: 1.000000 Total energy: -1556.437646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.437646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.626364 (E_RNA) where: Base-Base interactions energy: -1099.096 where: short stacking energy: -458.744 Base-Backbone interact. energy: -1.125 local terms energy: -488.404981 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -88.418 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -151.872 Dist. restrs. and SS energy: 32.189 (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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1505.326445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.326445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.401813 (E_RNA) where: Base-Base interactions energy: -1084.734 where: short stacking energy: -432.198 Base-Backbone interact. energy: -1.884 local terms energy: -446.783809 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -94.818 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -147.376 Dist. restrs. and SS energy: 28.075 (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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1437.584800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.584800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.047563 (E_RNA) where: Base-Base interactions energy: -1003.949 where: short stacking energy: -416.891 Base-Backbone interact. energy: -1.443 local terms energy: -466.656083 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -76.905 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -146.868 Dist. restrs. and SS energy: 34.463 (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: 422 Temperature: 1.150000 Total energy: -1397.332016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.332016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.725324 (E_RNA) where: Base-Base interactions energy: -985.160 where: short stacking energy: -393.063 Base-Backbone interact. energy: -0.525 local terms energy: -440.040581 where: bonds (distance) C4'-P energy: -85.546 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -91.753 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -139.100 Dist. restrs. and SS energy: 28.393 (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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1292.226160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.226160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.130438 (E_RNA) where: Base-Base interactions energy: -888.973 where: short stacking energy: -361.593 Base-Backbone interact. energy: -3.167 local terms energy: -445.990973 where: bonds (distance) C4'-P energy: -82.363 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -93.978 flat angles P-C4'-P energy: -67.077 tors. eta vs tors. theta energy: -125.132 Dist. restrs. and SS energy: 45.904 (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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1218.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.239463 (E_RNA) where: Base-Base interactions energy: -872.916 where: short stacking energy: -373.255 Base-Backbone interact. energy: 1.279 local terms energy: -387.601935 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -58.629 tors. eta vs tors. theta energy: -122.111 Dist. restrs. and SS energy: 41.141 (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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1152.148538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.148538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.794934 (E_RNA) where: Base-Base interactions energy: -821.380 where: short stacking energy: -352.812 Base-Backbone interact. energy: -0.004 local terms energy: -378.411184 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -112.305 Dist. restrs. and SS energy: 47.646 (S_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: 422 Temperature: 1.350000 Total energy: -1182.902921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.902921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.805055 (E_RNA) where: Base-Base interactions energy: -881.769 where: short stacking energy: -344.859 Base-Backbone interact. energy: -0.696 local terms energy: -341.340618 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -115.628 Dist. restrs. and SS energy: 40.902 (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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1622.346800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.346800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.987124 (E_RNA) where: Base-Base interactions energy: -1154.550 where: short stacking energy: -468.733 Base-Backbone interact. energy: -1.011 local terms energy: -512.426631 where: bonds (distance) C4'-P energy: -84.040 bonds (distance) P-C4' energy: -86.683 flat angles C4'-P-C4' energy: -106.520 flat angles P-C4'-P energy: -76.768 tors. eta vs tors. theta energy: -158.414 Dist. restrs. and SS energy: 45.640 (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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1614.036030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.858251 (E_RNA) where: Base-Base interactions energy: -1132.788 where: short stacking energy: -477.837 Base-Backbone interact. energy: -0.635 local terms energy: -515.435265 where: bonds (distance) C4'-P energy: -82.534 bonds (distance) P-C4' energy: -100.973 flat angles C4'-P-C4' energy: -107.656 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -161.513 Dist. restrs. and SS energy: 34.822 (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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1544.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.009409 (E_RNA) where: Base-Base interactions energy: -1069.128 where: short stacking energy: -458.004 Base-Backbone interact. energy: -1.745 local terms energy: -508.136718 where: bonds (distance) C4'-P energy: -96.822 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -102.397 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -158.955 Dist. restrs. and SS energy: 34.931 (S_DIST_RNA) chem. 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: -1530.428160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.428160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.728336 (E_RNA) where: Base-Base interactions energy: -1068.647 where: short stacking energy: -443.370 Base-Backbone interact. energy: -1.969 local terms energy: -487.112824 where: bonds (distance) C4'-P energy: -91.699 bonds (distance) P-C4' energy: -73.968 flat angles C4'-P-C4' energy: -98.010 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -156.282 Dist. restrs. and SS energy: 27.300 (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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1414.319825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.319825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.592153 (E_RNA) where: Base-Base interactions energy: -1001.736 where: short stacking energy: -437.087 Base-Backbone interact. energy: -0.731 local terms energy: -448.124386 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -67.713 tors. eta vs tors. theta energy: -142.508 Dist. restrs. and SS energy: 36.272 (S_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: 423 Temperature: 1.150000 Total energy: -1385.157774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.157774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.904195 (E_RNA) where: Base-Base interactions energy: -988.684 where: short stacking energy: -431.101 Base-Backbone interact. energy: 0.303 local terms energy: -428.522903 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -139.274 Dist. restrs. and SS energy: 31.746 (S_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: 423 Temperature: 1.200000 Total energy: -1326.667292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.667292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.696135 (E_RNA) where: Base-Base interactions energy: -930.499 where: short stacking energy: -396.454 Base-Backbone interact. energy: 0.283 local terms energy: -438.480568 where: bonds (distance) C4'-P energy: -77.881 bonds (distance) P-C4' energy: -84.714 flat angles C4'-P-C4' energy: -81.977 flat angles P-C4'-P energy: -60.035 tors. eta vs tors. theta energy: -133.874 Dist. restrs. and SS energy: 42.029 (S_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: 423 Temperature: 1.250000 Total energy: -1178.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.286756 (E_RNA) where: Base-Base interactions energy: -843.642 where: short stacking energy: -349.907 Base-Backbone interact. energy: -1.939 local terms energy: -377.705735 where: bonds (distance) C4'-P energy: -64.205 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: 45.174 (S_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: 423 Temperature: 1.300000 Total energy: -1132.360739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.360739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.597333 (E_RNA) where: Base-Base interactions energy: -823.228 where: short stacking energy: -338.022 Base-Backbone interact. energy: -0.373 local terms energy: -353.996177 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -75.148 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -107.320 Dist. restrs. and SS energy: 45.237 (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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1092.618716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.618716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.568486 (E_RNA) where: Base-Base interactions energy: -771.275 where: short stacking energy: -314.562 Base-Backbone interact. energy: -0.230 local terms energy: -364.063721 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -75.686 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -103.248 Dist. restrs. and SS energy: 42.950 (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: 424 Temperature: 0.900000 Total energy: -1639.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.943366 (E_RNA) where: Base-Base interactions energy: -1151.410 where: short stacking energy: -479.272 Base-Backbone interact. energy: -1.922 local terms energy: -525.611091 where: bonds (distance) C4'-P energy: -85.709 bonds (distance) P-C4' energy: -88.055 flat angles C4'-P-C4' energy: -104.896 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -165.286 Dist. restrs. and SS energy: 39.805 (S_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: -1608.963688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.963688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.087225 (E_RNA) where: Base-Base interactions energy: -1141.818 where: short stacking energy: -494.105 Base-Backbone interact. energy: -0.699 local terms energy: -498.570433 where: bonds (distance) C4'-P energy: -86.198 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -111.231 flat angles P-C4'-P energy: -74.195 tors. eta vs tors. theta energy: -161.854 Dist. restrs. and SS energy: 32.124 (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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1579.300566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.300566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.733062 (E_RNA) where: Base-Base interactions energy: -1096.795 where: short stacking energy: -470.395 Base-Backbone interact. energy: 0.778 local terms energy: -513.715183 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -88.996 flat angles C4'-P-C4' energy: -111.894 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -155.755 Dist. restrs. and SS energy: 30.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1513.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.136321 (E_RNA) where: Base-Base interactions energy: -1074.039 where: short stacking energy: -442.219 Base-Backbone interact. energy: 3.016 local terms energy: -472.112515 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -97.933 flat angles P-C4'-P energy: -71.134 tors. eta vs tors. theta energy: -152.655 Dist. restrs. and SS energy: 29.914 (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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1411.882006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.882006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.059753 (E_RNA) where: Base-Base interactions energy: -978.363 where: short stacking energy: -408.300 Base-Backbone interact. energy: 0.082 local terms energy: -469.778361 where: bonds (distance) C4'-P energy: -85.754 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -100.298 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -147.118 Dist. restrs. and SS energy: 36.178 (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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1393.098960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.098960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.221794 (E_RNA) where: Base-Base interactions energy: -990.618 where: short stacking energy: -425.406 Base-Backbone interact. energy: 1.565 local terms energy: -434.169264 where: bonds (distance) C4'-P energy: -85.373 bonds (distance) P-C4' energy: -83.519 flat angles C4'-P-C4' energy: -79.376 flat angles P-C4'-P energy: -59.265 tors. eta vs tors. theta energy: -126.637 Dist. restrs. and SS energy: 30.123 (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: 424 Temperature: 1.200000 Total energy: -1312.695126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.695126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.223227 (E_RNA) where: Base-Base interactions energy: -922.845 where: short stacking energy: -388.597 Base-Backbone interact. energy: -0.438 local terms energy: -427.940170 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -131.632 Dist. restrs. and SS energy: 38.528 (S_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: 424 Temperature: 1.250000 Total energy: -1227.126391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.126391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.617552 (E_RNA) where: Base-Base interactions energy: -862.998 where: short stacking energy: -352.090 Base-Backbone interact. energy: 0.127 local terms energy: -410.746914 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -74.228 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -58.725 tors. eta vs tors. theta energy: -117.221 Dist. restrs. and SS energy: 46.491 (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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1077.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.424958 (E_RNA) where: Base-Base interactions energy: -775.673 where: short stacking energy: -304.736 Base-Backbone interact. energy: 8.094 local terms energy: -349.845502 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -93.118 Dist. restrs. and SS energy: 40.220 (S_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: 424 Temperature: 1.350000 Total energy: -1045.579202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.598034 (E_RNA) where: Base-Base interactions energy: -731.740 where: short stacking energy: -299.369 Base-Backbone interact. energy: 0.934 local terms energy: -361.792093 where: bonds (distance) C4'-P energy: -81.219 bonds (distance) P-C4' energy: -75.102 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 47.019 (S_DIST_RNA) chem. 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: -1635.639118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.639118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.541818 (E_RNA) where: Base-Base interactions energy: -1180.165 where: short stacking energy: -492.267 Base-Backbone interact. energy: -0.400 local terms energy: -499.977456 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -102.191 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -161.237 Dist. restrs. and SS energy: 44.903 (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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1605.363956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.363956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.943125 (E_RNA) where: Base-Base interactions energy: -1118.609 where: short stacking energy: -464.808 Base-Backbone interact. energy: 1.302 local terms energy: -519.636606 where: bonds (distance) C4'-P energy: -93.531 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -111.265 flat angles P-C4'-P energy: -70.877 tors. eta vs tors. theta energy: -156.625 Dist. restrs. and SS energy: 31.579 (S_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: 425 Temperature: 1.000000 Total energy: -1557.748378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.748378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.899609 (E_RNA) where: Base-Base interactions energy: -1102.101 where: short stacking energy: -473.076 Base-Backbone interact. energy: -1.259 local terms energy: -486.539598 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -86.907 flat angles C4'-P-C4' energy: -101.330 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -156.546 Dist. restrs. and SS energy: 32.151 (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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1504.231956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.231956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.564621 (E_RNA) where: Base-Base interactions energy: -1084.521 where: short stacking energy: -460.636 Base-Backbone interact. energy: -0.164 local terms energy: -454.879931 where: bonds (distance) C4'-P energy: -81.160 bonds (distance) P-C4' energy: -67.115 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -155.097 Dist. restrs. and SS energy: 35.333 (S_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: -1394.485852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.485852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.709845 (E_RNA) where: Base-Base interactions energy: -976.889 where: short stacking energy: -414.972 Base-Backbone interact. energy: 0.154 local terms energy: -453.974677 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -102.230 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -138.726 Dist. restrs. and SS energy: 36.224 (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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1346.939784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.939784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.346480 (E_RNA) where: Base-Base interactions energy: -965.394 where: short stacking energy: -397.457 Base-Backbone interact. energy: 1.548 local terms energy: -419.500694 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -91.768 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -135.830 Dist. restrs. and SS energy: 36.407 (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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1346.493423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.493423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.790898 (E_RNA) where: Base-Base interactions energy: -965.300 where: short stacking energy: -396.296 Base-Backbone interact. energy: -0.357 local terms energy: -422.134175 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -97.144 flat angles P-C4'-P energy: -59.735 tors. eta vs tors. theta energy: -126.409 Dist. restrs. and SS energy: 41.297 (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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1222.422710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.422710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.483987 (E_RNA) where: Base-Base interactions energy: -890.396 where: short stacking energy: -369.364 Base-Backbone interact. energy: 0.082 local terms energy: -371.170518 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -67.292 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -119.543 Dist. restrs. and SS energy: 39.061 (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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1105.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.610378 (E_RNA) where: Base-Base interactions energy: -772.914 where: short stacking energy: -321.644 Base-Backbone interact. energy: 5.408 local terms energy: -375.104799 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -79.505 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -97.912 Dist. restrs. and SS energy: 36.997 (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: 425 Temperature: 1.350000 Total energy: -1126.324884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.324884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.391329 (E_RNA) where: Base-Base interactions energy: -790.360 where: short stacking energy: -324.748 Base-Backbone interact. energy: 3.037 local terms energy: -394.068562 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -83.241 flat angles C4'-P-C4' energy: -87.478 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -111.017 Dist. restrs. and SS energy: 55.066 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1633.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.296951 (E_RNA) where: Base-Base interactions energy: -1126.171 where: short stacking energy: -471.224 Base-Backbone interact. energy: -0.505 local terms energy: -534.621693 where: bonds (distance) C4'-P energy: -84.945 bonds (distance) P-C4' energy: -100.375 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -73.009 tors. eta vs tors. theta energy: -163.237 Dist. restrs. and SS energy: 27.544 (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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1588.850672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.850672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.454323 (E_RNA) where: Base-Base interactions energy: -1119.132 where: short stacking energy: -456.004 Base-Backbone interact. energy: -1.201 local terms energy: -515.121338 where: bonds (distance) C4'-P energy: -84.671 bonds (distance) P-C4' energy: -96.520 flat angles C4'-P-C4' energy: -97.012 flat angles P-C4'-P energy: -80.300 tors. eta vs tors. theta energy: -156.618 Dist. restrs. and SS energy: 46.604 (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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1568.147212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.147212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.198492 (E_RNA) where: Base-Base interactions energy: -1099.973 where: short stacking energy: -461.521 Base-Backbone interact. energy: -0.033 local terms energy: -501.191880 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -89.453 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -70.687 tors. eta vs tors. theta energy: -156.543 Dist. restrs. and SS energy: 33.051 (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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1502.219509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.219509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.876284 (E_RNA) where: Base-Base interactions energy: -1042.862 where: short stacking energy: -447.327 Base-Backbone interact. energy: -0.560 local terms energy: -490.454043 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -75.469 flat angles C4'-P-C4' energy: -95.107 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -162.045 Dist. restrs. and SS energy: 31.657 (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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1435.706727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.706727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.577343 (E_RNA) where: Base-Base interactions energy: -1026.264 where: short stacking energy: -429.306 Base-Backbone interact. energy: -2.745 local terms energy: -438.569121 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -71.523 flat angles C4'-P-C4' energy: -87.305 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -148.361 Dist. restrs. and SS energy: 31.871 (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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1388.350704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.350704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.610971 (E_RNA) where: Base-Base interactions energy: -990.851 where: short stacking energy: -407.901 Base-Backbone interact. energy: 0.214 local terms energy: -431.974118 where: bonds (distance) C4'-P energy: -65.285 bonds (distance) P-C4' energy: -78.660 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -136.726 Dist. restrs. and SS energy: 34.260 (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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1306.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.077195 (E_RNA) where: Base-Base interactions energy: -901.751 where: short stacking energy: -367.921 Base-Backbone interact. energy: -1.262 local terms energy: -442.063599 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -101.405 flat angles P-C4'-P energy: -67.423 tors. eta vs tors. theta energy: -130.978 Dist. restrs. and SS energy: 38.252 (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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1209.931484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.442314 (E_RNA) where: Base-Base interactions energy: -825.561 where: short stacking energy: -348.659 Base-Backbone interact. energy: -0.822 local terms energy: -425.059364 where: bonds (distance) C4'-P energy: -78.182 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -116.135 Dist. restrs. and SS energy: 41.511 (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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1212.700256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.700256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.376447 (E_RNA) where: Base-Base interactions energy: -886.961 where: short stacking energy: -368.349 Base-Backbone interact. energy: 0.601 local terms energy: -375.016227 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -52.551 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 48.676 (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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1102.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.107783 (E_RNA) where: Base-Base interactions energy: -781.634 where: short stacking energy: -339.449 Base-Backbone interact. energy: -0.916 local terms energy: -366.557098 where: bonds (distance) C4'-P energy: -61.541 bonds (distance) P-C4' energy: -72.768 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -97.853 Dist. restrs. and SS energy: 46.788 (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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1638.651281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.801345 (E_RNA) where: Base-Base interactions energy: -1167.082 where: short stacking energy: -492.939 Base-Backbone interact. energy: 1.081 local terms energy: -501.800934 where: bonds (distance) C4'-P energy: -83.455 bonds (distance) P-C4' energy: -85.249 flat angles C4'-P-C4' energy: -103.526 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -162.067 Dist. restrs. and SS energy: 29.150 (S_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: 427 Temperature: 0.950000 Total energy: -1617.504172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.504172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.374802 (E_RNA) where: Base-Base interactions energy: -1149.417 where: short stacking energy: -472.912 Base-Backbone interact. energy: 0.031 local terms energy: -511.989015 where: bonds (distance) C4'-P energy: -88.094 bonds (distance) P-C4' energy: -93.005 flat angles C4'-P-C4' energy: -100.084 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -161.402 Dist. restrs. and SS energy: 43.871 (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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1574.802083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.802083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.307155 (E_RNA) where: Base-Base interactions energy: -1112.316 where: short stacking energy: -487.201 Base-Backbone interact. energy: -0.424 local terms energy: -491.566545 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -102.965 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -161.646 Dist. restrs. and SS energy: 29.505 (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: 427 Temperature: 1.050000 Total energy: -1513.839929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.839929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.415031 (E_RNA) where: Base-Base interactions energy: -1057.610 where: short stacking energy: -448.057 Base-Backbone interact. energy: -1.805 local terms energy: -487.000329 where: bonds (distance) C4'-P energy: -92.691 bonds (distance) P-C4' energy: -88.072 flat angles C4'-P-C4' energy: -92.904 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -150.381 Dist. restrs. and SS energy: 32.575 (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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1455.608602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.608602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.491706 (E_RNA) where: Base-Base interactions energy: -1028.561 where: short stacking energy: -426.145 Base-Backbone interact. energy: -1.077 local terms energy: -460.853634 where: bonds (distance) C4'-P energy: -82.257 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -96.838 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -144.984 Dist. restrs. and SS energy: 34.883 (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: 427 Temperature: 1.150000 Total energy: -1362.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.704201 (E_RNA) where: Base-Base interactions energy: -966.572 where: short stacking energy: -386.596 Base-Backbone interact. energy: -1.712 local terms energy: -428.420569 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -79.969 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -53.964 tors. eta vs tors. theta energy: -124.835 Dist. restrs. and SS energy: 33.900 (S_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: 427 Temperature: 1.200000 Total energy: -1287.068137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.068137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.527298 (E_RNA) where: Base-Base interactions energy: -910.840 where: short stacking energy: -390.140 Base-Backbone interact. energy: -1.864 local terms energy: -416.823115 where: bonds (distance) C4'-P energy: -82.043 bonds (distance) P-C4' energy: -72.805 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -123.614 Dist. restrs. and SS energy: 42.459 (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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1236.780144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.780144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.756596 (E_RNA) where: Base-Base interactions energy: -896.657 where: short stacking energy: -382.783 Base-Backbone interact. energy: -0.478 local terms energy: -390.621052 where: bonds (distance) C4'-P energy: -83.401 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -119.244 Dist. restrs. and SS energy: 50.976 (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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1121.960457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.960457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.399346 (E_RNA) where: Base-Base interactions energy: -789.576 where: short stacking energy: -322.879 Base-Backbone interact. energy: -3.091 local terms energy: -380.732956 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -109.229 Dist. restrs. and SS energy: 51.439 (S_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: 427 Temperature: 1.350000 Total energy: -1067.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.461490 (E_RNA) where: Base-Base interactions energy: -735.543 where: short stacking energy: -310.462 Base-Backbone interact. energy: -1.490 local terms energy: -376.428597 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -78.171 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -99.386 Dist. restrs. and SS energy: 46.197 (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: 428 Temperature: 0.900000 Total energy: -1615.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.763526 (E_RNA) where: Base-Base interactions energy: -1143.279 where: short stacking energy: -464.517 Base-Backbone interact. energy: -1.010 local terms energy: -519.475261 where: bonds (distance) C4'-P energy: -100.367 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -156.080 Dist. restrs. and SS energy: 48.499 (S_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: 428 Temperature: 0.950000 Total energy: -1601.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.603639 (E_RNA) where: Base-Base interactions energy: -1119.747 where: short stacking energy: -486.323 Base-Backbone interact. energy: -1.330 local terms energy: -509.526389 where: bonds (distance) C4'-P energy: -88.172 bonds (distance) P-C4' energy: -98.826 flat angles C4'-P-C4' energy: -96.863 flat angles P-C4'-P energy: -65.837 tors. eta vs tors. theta energy: -159.829 Dist. restrs. and SS energy: 29.425 (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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1544.397765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.397765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.969648 (E_RNA) where: Base-Base interactions energy: -1083.609 where: short stacking energy: -453.306 Base-Backbone interact. energy: -1.501 local terms energy: -487.860069 where: bonds (distance) C4'-P energy: -82.981 bonds (distance) P-C4' energy: -91.206 flat angles C4'-P-C4' energy: -90.509 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -159.661 Dist. restrs. and SS energy: 28.572 (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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1509.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.846137 (E_RNA) where: Base-Base interactions energy: -1064.259 where: short stacking energy: -459.977 Base-Backbone interact. energy: -0.925 local terms energy: -474.662417 where: bonds (distance) C4'-P energy: -74.738 bonds (distance) P-C4' energy: -74.220 flat angles C4'-P-C4' energy: -101.656 flat angles P-C4'-P energy: -62.735 tors. eta vs tors. theta energy: -161.314 Dist. restrs. and SS energy: 30.294 (S_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: 428 Temperature: 1.100000 Total energy: -1441.356377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.356377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.123578 (E_RNA) where: Base-Base interactions energy: -1012.050 where: short stacking energy: -435.647 Base-Backbone interact. energy: -1.728 local terms energy: -464.345608 where: bonds (distance) C4'-P energy: -74.896 bonds (distance) P-C4' energy: -79.935 flat angles C4'-P-C4' energy: -96.680 flat angles P-C4'-P energy: -66.721 tors. eta vs tors. theta energy: -146.113 Dist. restrs. and SS energy: 36.767 (S_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: 428 Temperature: 1.150000 Total energy: -1379.154110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.154110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.879260 (E_RNA) where: Base-Base interactions energy: -964.407 where: short stacking energy: -392.932 Base-Backbone interact. energy: -0.647 local terms energy: -445.825972 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -94.226 flat angles C4'-P-C4' energy: -94.298 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -135.656 Dist. restrs. and SS energy: 31.725 (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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1306.898121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.898121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.893550 (E_RNA) where: Base-Base interactions energy: -916.785 where: short stacking energy: -389.883 Base-Backbone interact. energy: -0.623 local terms energy: -421.484831 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -74.310 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -130.879 Dist. restrs. and SS energy: 31.995 (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: 428 Temperature: 1.250000 Total energy: -1226.020694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.020694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.986705 (E_RNA) where: Base-Base interactions energy: -874.352 where: short stacking energy: -356.593 Base-Backbone interact. energy: -0.505 local terms energy: -391.130023 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -69.118 flat angles C4'-P-C4' energy: -84.540 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -112.933 Dist. restrs. and SS energy: 39.966 (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: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1168.317666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.317666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.205107 (E_RNA) where: Base-Base interactions energy: -830.462 where: short stacking energy: -366.328 Base-Backbone interact. energy: 1.694 local terms energy: -376.437425 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -117.949 Dist. restrs. and SS energy: 36.887 (S_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: 428 Temperature: 1.350000 Total energy: -1029.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.845678 (E_RNA) where: Base-Base interactions energy: -746.601 where: short stacking energy: -298.928 Base-Backbone interact. energy: -1.545 local terms energy: -331.700350 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -95.527 Dist. restrs. and SS energy: 50.034 (S_DIST_RNA) chem. 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: -1623.648259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.538662 (E_RNA) where: Base-Base interactions energy: -1152.489 where: short stacking energy: -487.853 Base-Backbone interact. energy: 0.020 local terms energy: -516.068912 where: bonds (distance) C4'-P energy: -75.555 bonds (distance) P-C4' energy: -97.260 flat angles C4'-P-C4' energy: -105.846 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -160.748 Dist. restrs. and SS energy: 44.890 (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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1578.443342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.498767 (E_RNA) where: Base-Base interactions energy: -1098.320 where: short stacking energy: -457.401 Base-Backbone interact. energy: -0.758 local terms energy: -507.420077 where: bonds (distance) C4'-P energy: -84.625 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -106.546 flat angles P-C4'-P energy: -72.499 tors. eta vs tors. theta energy: -150.187 Dist. restrs. and SS energy: 28.055 (S_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: -1570.005354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.005354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.472802 (E_RNA) where: Base-Base interactions energy: -1108.171 where: short stacking energy: -451.131 Base-Backbone interact. energy: -0.359 local terms energy: -493.943095 where: bonds (distance) C4'-P energy: -88.732 bonds (distance) P-C4' energy: -89.860 flat angles C4'-P-C4' energy: -103.917 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -156.055 Dist. restrs. and SS energy: 32.467 (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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1475.064333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.064333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.277409 (E_RNA) where: Base-Base interactions energy: -1023.631 where: short stacking energy: -429.267 Base-Backbone interact. energy: -0.741 local terms energy: -478.905207 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -91.378 flat angles C4'-P-C4' energy: -106.465 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -148.994 Dist. restrs. and SS energy: 28.213 (S_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: 429 Temperature: 1.100000 Total energy: -1489.181276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.181276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.527639 (E_RNA) where: Base-Base interactions energy: -1043.128 where: short stacking energy: -446.968 Base-Backbone interact. energy: -1.137 local terms energy: -474.262154 where: bonds (distance) C4'-P energy: -77.607 bonds (distance) P-C4' energy: -88.946 flat angles C4'-P-C4' energy: -91.812 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -161.659 Dist. restrs. and SS energy: 29.346 (S_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: 429 Temperature: 1.150000 Total energy: -1383.035096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.035096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.161064 (E_RNA) where: Base-Base interactions energy: -972.972 where: short stacking energy: -399.781 Base-Backbone interact. energy: -0.780 local terms energy: -440.409795 where: bonds (distance) C4'-P energy: -75.414 bonds (distance) P-C4' energy: -86.411 flat angles C4'-P-C4' energy: -89.626 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -135.208 Dist. restrs. and SS energy: 31.126 (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: 429 Temperature: 1.200000 Total energy: -1298.915604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.915604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.330610 (E_RNA) where: Base-Base interactions energy: -945.037 where: short stacking energy: -381.478 Base-Backbone interact. energy: 1.033 local terms energy: -393.326841 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -84.339 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -119.545 Dist. restrs. and SS energy: 38.415 (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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1253.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.499947 (E_RNA) where: Base-Base interactions energy: -884.837 where: short stacking energy: -359.961 Base-Backbone interact. energy: 0.454 local terms energy: -414.116559 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -92.866 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -123.805 Dist. restrs. and SS energy: 45.069 (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: 429 Temperature: 1.300000 Total energy: -1193.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.325270 (E_RNA) where: Base-Base interactions energy: -856.523 where: short stacking energy: -369.012 Base-Backbone interact. energy: 0.914 local terms energy: -383.715928 where: bonds (distance) C4'-P energy: -59.836 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -90.241 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -124.630 Dist. restrs. and SS energy: 45.702 (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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1034.684764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.684764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.627830 (E_RNA) where: Base-Base interactions energy: -742.944 where: short stacking energy: -305.748 Base-Backbone interact. energy: 0.152 local terms energy: -344.836377 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -68.051 flat angles C4'-P-C4' energy: -73.373 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -96.805 Dist. restrs. and SS energy: 52.943 (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: 430 Temperature: 0.900000 Total energy: -1618.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.810166 (E_RNA) where: Base-Base interactions energy: -1152.122 where: short stacking energy: -475.860 Base-Backbone interact. energy: -1.700 local terms energy: -506.988599 where: bonds (distance) C4'-P energy: -82.900 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -110.504 flat angles P-C4'-P energy: -74.818 tors. eta vs tors. theta energy: -157.383 Dist. restrs. and SS energy: 42.309 (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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1583.681424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.681424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.265760 (E_RNA) where: Base-Base interactions energy: -1124.848 where: short stacking energy: -457.275 Base-Backbone interact. energy: -2.168 local terms energy: -487.249526 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -83.729 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -151.080 Dist. restrs. and SS energy: 30.584 (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: 430 Temperature: 1.000000 Total energy: -1570.203746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.203746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.991354 (E_RNA) where: Base-Base interactions energy: -1104.218 where: short stacking energy: -455.386 Base-Backbone interact. energy: -1.699 local terms energy: -492.074995 where: bonds (distance) C4'-P energy: -80.699 bonds (distance) P-C4' energy: -79.109 flat angles C4'-P-C4' energy: -107.328 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: -152.979 Dist. restrs. and SS energy: 27.788 (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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1496.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.097135 (E_RNA) where: Base-Base interactions energy: -1060.159 where: short stacking energy: -453.389 Base-Backbone interact. energy: 0.029 local terms energy: -468.966321 where: bonds (distance) C4'-P energy: -84.947 bonds (distance) P-C4' energy: -82.893 flat angles C4'-P-C4' energy: -95.617 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -147.686 Dist. restrs. and SS energy: 33.013 (S_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: 430 Temperature: 1.100000 Total energy: -1452.809722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.809722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.103228 (E_RNA) where: Base-Base interactions energy: -1022.027 where: short stacking energy: -437.673 Base-Backbone interact. energy: -1.321 local terms energy: -457.754955 where: bonds (distance) C4'-P energy: -82.856 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -82.599 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -148.998 Dist. restrs. and SS energy: 28.294 (S_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: 430 Temperature: 1.150000 Total energy: -1408.386650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.386650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.197541 (E_RNA) where: Base-Base interactions energy: -995.340 where: short stacking energy: -385.493 Base-Backbone interact. energy: 1.440 local terms energy: -449.297288 where: bonds (distance) C4'-P energy: -77.110 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -87.970 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -132.382 Dist. restrs. and SS energy: 34.811 (S_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: 430 Temperature: 1.200000 Total energy: -1302.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.204988 (E_RNA) where: Base-Base interactions energy: -918.723 where: short stacking energy: -380.469 Base-Backbone interact. energy: 0.154 local terms energy: -422.635567 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -79.563 flat angles C4'-P-C4' energy: -96.233 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -129.040 Dist. restrs. and SS energy: 38.424 (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: 430 Temperature: 1.250000 Total energy: -1270.671194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.205094 (E_RNA) where: Base-Base interactions energy: -921.923 where: short stacking energy: -372.046 Base-Backbone interact. energy: 3.731 local terms energy: -396.012945 where: bonds (distance) C4'-P energy: -67.273 bonds (distance) P-C4' energy: -85.713 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -120.151 Dist. restrs. and SS energy: 43.534 (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: 430 Temperature: 1.300000 Total energy: -1206.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.888390 (E_RNA) where: Base-Base interactions energy: -837.734 where: short stacking energy: -339.702 Base-Backbone interact. energy: 0.121 local terms energy: -408.275980 where: bonds (distance) C4'-P energy: -77.622 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -85.939 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -114.213 Dist. restrs. and SS energy: 38.987 (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: 430 Temperature: 1.350000 Total energy: -1034.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.972516 (E_RNA) where: Base-Base interactions energy: -735.606 where: short stacking energy: -307.823 Base-Backbone interact. energy: 1.601 local terms energy: -350.967097 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -79.579 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: 50.860 (S_DIST_RNA) chem. 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: -1613.065009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.065009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.580777 (E_RNA) where: Base-Base interactions energy: -1168.509 where: short stacking energy: -492.888 Base-Backbone interact. energy: -0.399 local terms energy: -485.672903 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -84.487 flat angles C4'-P-C4' energy: -100.983 flat angles P-C4'-P energy: -67.950 tors. eta vs tors. theta energy: -158.354 Dist. restrs. and SS energy: 41.516 (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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1609.877328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.264690 (E_RNA) where: Base-Base interactions energy: -1145.660 where: short stacking energy: -486.920 Base-Backbone interact. energy: -0.268 local terms energy: -498.336850 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -79.738 flat angles C4'-P-C4' energy: -106.747 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -160.136 Dist. restrs. and SS energy: 34.387 (S_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: 431 Temperature: 1.000000 Total energy: -1536.189806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.189806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.566382 (E_RNA) where: Base-Base interactions energy: -1067.186 where: short stacking energy: -456.515 Base-Backbone interact. energy: -1.903 local terms energy: -493.477566 where: bonds (distance) C4'-P energy: -84.769 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -108.494 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -150.370 Dist. restrs. and SS energy: 26.377 (S_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: 431 Temperature: 1.050000 Total energy: -1482.513724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.513724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.287985 (E_RNA) where: Base-Base interactions energy: -1052.087 where: short stacking energy: -425.467 Base-Backbone interact. energy: -0.239 local terms energy: -459.962031 where: bonds (distance) C4'-P energy: -75.953 bonds (distance) P-C4' energy: -80.787 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -74.797 tors. eta vs tors. theta energy: -136.003 Dist. restrs. and SS energy: 29.774 (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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1464.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.808992 (E_RNA) where: Base-Base interactions energy: -1029.386 where: short stacking energy: -422.784 Base-Backbone interact. energy: -1.239 local terms energy: -467.184038 where: bonds (distance) C4'-P energy: -87.433 bonds (distance) P-C4' energy: -83.618 flat angles C4'-P-C4' energy: -93.402 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -149.030 Dist. restrs. and SS energy: 33.710 (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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1371.363517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.136189 (E_RNA) where: Base-Base interactions energy: -988.028 where: short stacking energy: -386.416 Base-Backbone interact. energy: 0.587 local terms energy: -417.695460 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -90.791 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: -127.261 Dist. restrs. and SS energy: 33.773 (S_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: 431 Temperature: 1.200000 Total energy: -1297.222204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.222204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.838639 (E_RNA) where: Base-Base interactions energy: -921.870 where: short stacking energy: -391.871 Base-Backbone interact. energy: -0.016 local terms energy: -413.953111 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -84.159 flat angles P-C4'-P energy: -57.004 tors. eta vs tors. theta energy: -127.078 Dist. restrs. and SS energy: 38.616 (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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1238.197251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.197251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.128999 (E_RNA) where: Base-Base interactions energy: -884.362 where: short stacking energy: -366.764 Base-Backbone interact. energy: 4.069 local terms energy: -401.835422 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -120.054 Dist. restrs. and SS energy: 43.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1162.290645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.290645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.792982 (E_RNA) where: Base-Base interactions energy: -809.905 where: short stacking energy: -328.707 Base-Backbone interact. energy: 2.190 local terms energy: -399.078009 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -79.837 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -114.436 Dist. restrs. and SS energy: 44.502 (S_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: 431 Temperature: 1.350000 Total energy: -1033.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.824226 (E_RNA) where: Base-Base interactions energy: -738.676 where: short stacking energy: -308.194 Base-Backbone interact. energy: 2.820 local terms energy: -342.968447 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -73.996 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: 45.229 (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: 432 Temperature: 0.900000 Total energy: -1629.504492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.504492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.318491 (E_RNA) where: Base-Base interactions energy: -1143.084 where: short stacking energy: -489.074 Base-Backbone interact. energy: 0.449 local terms energy: -525.683854 where: bonds (distance) C4'-P energy: -83.458 bonds (distance) P-C4' energy: -90.751 flat angles C4'-P-C4' energy: -99.464 flat angles P-C4'-P energy: -85.800 tors. eta vs tors. theta energy: -166.210 Dist. restrs. and SS energy: 38.814 (S_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: 432 Temperature: 0.950000 Total energy: -1601.001038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.001038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.902098 (E_RNA) where: Base-Base interactions energy: -1114.025 where: short stacking energy: -456.510 Base-Backbone interact. energy: 0.003 local terms energy: -517.879878 where: bonds (distance) C4'-P energy: -95.284 bonds (distance) P-C4' energy: -93.096 flat angles C4'-P-C4' energy: -96.580 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -166.108 Dist. restrs. and SS energy: 30.901 (S_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: 432 Temperature: 1.000000 Total energy: -1522.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.214338 (E_RNA) where: Base-Base interactions energy: -1065.636 where: short stacking energy: -432.437 Base-Backbone interact. energy: -1.471 local terms energy: -483.107581 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -88.894 flat angles C4'-P-C4' energy: -96.753 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -143.104 Dist. restrs. and SS energy: 27.656 (S_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: 432 Temperature: 1.050000 Total energy: -1498.558975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.558975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.930725 (E_RNA) where: Base-Base interactions energy: -1043.842 where: short stacking energy: -451.713 Base-Backbone interact. energy: -0.352 local terms energy: -485.737367 where: bonds (distance) C4'-P energy: -92.205 bonds (distance) P-C4' energy: -87.434 flat angles C4'-P-C4' energy: -105.763 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -148.289 Dist. restrs. and SS energy: 31.372 (S_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: 432 Temperature: 1.100000 Total energy: -1472.872474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.872474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.533333 (E_RNA) where: Base-Base interactions energy: -1044.416 where: short stacking energy: -436.865 Base-Backbone interact. energy: 0.708 local terms energy: -456.825260 where: bonds (distance) C4'-P energy: -79.146 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -88.284 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -153.702 Dist. restrs. and SS energy: 27.661 (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: 432 Temperature: 1.150000 Total energy: -1357.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.682996 (E_RNA) where: Base-Base interactions energy: -943.474 where: short stacking energy: -390.962 Base-Backbone interact. energy: -3.194 local terms energy: -448.014784 where: bonds (distance) C4'-P energy: -78.067 bonds (distance) P-C4' energy: -82.192 flat angles C4'-P-C4' energy: -89.691 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -136.188 Dist. restrs. and SS energy: 36.881 (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: 432 Temperature: 1.200000 Total energy: -1361.066266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.066266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.373551 (E_RNA) where: Base-Base interactions energy: -980.058 where: short stacking energy: -401.809 Base-Backbone interact. energy: -1.871 local terms energy: -418.444523 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -73.960 flat angles C4'-P-C4' energy: -89.339 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -132.871 Dist. restrs. and SS energy: 39.307 (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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1223.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.285494 (E_RNA) where: Base-Base interactions energy: -872.218 where: short stacking energy: -348.951 Base-Backbone interact. energy: -0.712 local terms energy: -396.355800 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -86.572 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -118.251 Dist. restrs. and SS energy: 45.478 (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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1145.088101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.088101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.173278 (E_RNA) where: Base-Base interactions energy: -802.597 where: short stacking energy: -320.752 Base-Backbone interact. energy: 0.931 local terms energy: -389.507071 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -81.313 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -107.312 Dist. restrs. and SS energy: 46.085 (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: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -999.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.067531 (E_RNA) where: Base-Base interactions energy: -709.931 where: short stacking energy: -285.725 Base-Backbone interact. energy: -1.917 local terms energy: -328.220341 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -70.168 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 40.809 (S_DIST_RNA) chem. 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: -1608.448023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.448023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.870028 (E_RNA) where: Base-Base interactions energy: -1138.321 where: short stacking energy: -481.120 Base-Backbone interact. energy: 1.140 local terms energy: -511.689103 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -85.190 flat angles C4'-P-C4' energy: -108.168 flat angles P-C4'-P energy: -63.179 tors. eta vs tors. theta energy: -159.714 Dist. restrs. and SS energy: 40.422 (S_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: -1625.100455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.100455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.982536 (E_RNA) where: Base-Base interactions energy: -1146.491 where: short stacking energy: -492.902 Base-Backbone interact. energy: -1.245 local terms energy: -508.247091 where: bonds (distance) C4'-P energy: -79.297 bonds (distance) P-C4' energy: -96.906 flat angles C4'-P-C4' energy: -99.457 flat angles P-C4'-P energy: -70.647 tors. eta vs tors. theta energy: -161.941 Dist. restrs. and SS energy: 30.882 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1528.348437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.348437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.028324 (E_RNA) where: Base-Base interactions energy: -1074.273 where: short stacking energy: -452.409 Base-Backbone interact. energy: -2.169 local terms energy: -479.586727 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -85.749 flat angles C4'-P-C4' energy: -96.828 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -150.974 Dist. restrs. and SS energy: 27.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1494.840648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.840648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.670112 (E_RNA) where: Base-Base interactions energy: -1065.103 where: short stacking energy: -446.607 Base-Backbone interact. energy: -1.088 local terms energy: -459.478367 where: bonds (distance) C4'-P energy: -72.668 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -61.382 tors. eta vs tors. theta energy: -155.975 Dist. restrs. and SS energy: 30.829 (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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1451.703852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.703852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.024481 (E_RNA) where: Base-Base interactions energy: -1023.061 where: short stacking energy: -430.295 Base-Backbone interact. energy: 0.123 local terms energy: -463.086666 where: bonds (distance) C4'-P energy: -79.876 bonds (distance) P-C4' energy: -89.970 flat angles C4'-P-C4' energy: -92.553 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -144.583 Dist. restrs. and SS energy: 34.321 (S_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: 433 Temperature: 1.150000 Total energy: -1356.310115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.310115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.560059 (E_RNA) where: Base-Base interactions energy: -968.277 where: short stacking energy: -396.244 Base-Backbone interact. energy: 2.661 local terms energy: -423.944729 where: bonds (distance) C4'-P energy: -73.454 bonds (distance) P-C4' energy: -74.907 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -126.652 Dist. restrs. and SS energy: 33.250 (S_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: 433 Temperature: 1.200000 Total energy: -1342.903624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.903624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.088115 (E_RNA) where: Base-Base interactions energy: -939.236 where: short stacking energy: -371.344 Base-Backbone interact. energy: 0.595 local terms energy: -435.447061 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -70.246 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -73.163 tors. eta vs tors. theta energy: -127.658 Dist. restrs. and SS energy: 31.184 (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: 433 Temperature: 1.250000 Total energy: -1215.377761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.377761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.206498 (E_RNA) where: Base-Base interactions energy: -859.032 where: short stacking energy: -349.933 Base-Backbone interact. energy: 1.361 local terms energy: -393.534559 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -89.839 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -119.264 Dist. restrs. and SS energy: 35.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1163.108014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.108014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.483930 (E_RNA) where: Base-Base interactions energy: -810.125 where: short stacking energy: -324.751 Base-Backbone interact. energy: 1.034 local terms energy: -407.393026 where: bonds (distance) C4'-P energy: -76.549 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -84.559 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -107.299 Dist. restrs. and SS energy: 53.376 (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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1024.238499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.238499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.834066 (E_RNA) where: Base-Base interactions energy: -739.896 where: short stacking energy: -324.144 Base-Backbone interact. energy: -0.545 local terms energy: -323.393213 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -93.330 Dist. restrs. and SS energy: 39.596 (S_DIST_RNA) chem. 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: -1634.456349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.456349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.413442 (E_RNA) where: Base-Base interactions energy: -1172.051 where: short stacking energy: -488.003 Base-Backbone interact. energy: -1.373 local terms energy: -503.989632 where: bonds (distance) C4'-P energy: -89.369 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -106.703 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -157.446 Dist. restrs. and SS energy: 42.957 (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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1611.796685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.796685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.405945 (E_RNA) where: Base-Base interactions energy: -1151.838 where: short stacking energy: -461.798 Base-Backbone interact. energy: -1.365 local terms energy: -490.203297 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -76.132 flat angles C4'-P-C4' energy: -105.434 flat angles P-C4'-P energy: -66.501 tors. eta vs tors. theta energy: -155.160 Dist. restrs. and SS energy: 31.609 (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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1545.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.202883 (E_RNA) where: Base-Base interactions energy: -1097.301 where: short stacking energy: -451.424 Base-Backbone interact. energy: -1.698 local terms energy: -473.203221 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -88.376 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -152.020 Dist. restrs. and SS energy: 26.891 (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: 434 Temperature: 1.050000 Total energy: -1515.808659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.808659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.708700 (E_RNA) where: Base-Base interactions energy: -1069.235 where: short stacking energy: -453.976 Base-Backbone interact. energy: 0.101 local terms energy: -474.574311 where: bonds (distance) C4'-P energy: -85.361 bonds (distance) P-C4' energy: -76.922 flat angles C4'-P-C4' energy: -89.031 flat angles P-C4'-P energy: -65.302 tors. eta vs tors. theta energy: -157.959 Dist. restrs. and SS energy: 27.900 (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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1430.166495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.166495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.648003 (E_RNA) where: Base-Base interactions energy: -1001.781 where: short stacking energy: -406.263 Base-Backbone interact. energy: 0.468 local terms energy: -460.334959 where: bonds (distance) C4'-P energy: -79.532 bonds (distance) P-C4' energy: -91.783 flat angles C4'-P-C4' energy: -86.164 flat angles P-C4'-P energy: -67.345 tors. eta vs tors. theta energy: -135.511 Dist. restrs. and SS energy: 31.482 (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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1356.185158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.185158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.175585 (E_RNA) where: Base-Base interactions energy: -946.677 where: short stacking energy: -377.673 Base-Backbone interact. energy: -0.938 local terms energy: -445.560783 where: bonds (distance) C4'-P energy: -87.745 bonds (distance) P-C4' energy: -85.494 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -52.357 tors. eta vs tors. theta energy: -130.974 Dist. restrs. and SS energy: 36.990 (S_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: 434 Temperature: 1.200000 Total energy: -1351.478509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.478509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.087393 (E_RNA) where: Base-Base interactions energy: -946.475 where: short stacking energy: -387.029 Base-Backbone interact. energy: -1.016 local terms energy: -438.596566 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -73.201 flat angles C4'-P-C4' energy: -99.560 flat angles P-C4'-P energy: -73.461 tors. eta vs tors. theta energy: -138.977 Dist. restrs. and SS energy: 34.609 (S_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: 434 Temperature: 1.250000 Total energy: -1223.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.694584 (E_RNA) where: Base-Base interactions energy: -865.033 where: short stacking energy: -368.241 Base-Backbone interact. energy: 0.751 local terms energy: -398.412937 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -75.547 flat angles C4'-P-C4' energy: -85.060 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -115.637 Dist. restrs. and SS energy: 38.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1130.536442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.278445 (E_RNA) where: Base-Base interactions energy: -817.238 where: short stacking energy: -331.916 Base-Backbone interact. energy: -0.768 local terms energy: -366.272697 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -107.126 Dist. restrs. and SS energy: 53.742 (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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1055.085395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.085395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.214240 (E_RNA) where: Base-Base interactions energy: -759.034 where: short stacking energy: -336.635 Base-Backbone interact. energy: 1.478 local terms energy: -349.658553 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -114.152 Dist. restrs. and SS energy: 52.129 (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: 435 Temperature: 0.900000 Total energy: -1613.454982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.454982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.680068 (E_RNA) where: Base-Base interactions energy: -1121.340 where: short stacking energy: -475.962 Base-Backbone interact. energy: -0.594 local terms energy: -529.745855 where: bonds (distance) C4'-P energy: -94.222 bonds (distance) P-C4' energy: -88.111 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -83.408 tors. eta vs tors. theta energy: -159.945 Dist. restrs. and SS energy: 38.225 (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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1574.955185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.955185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.420709 (E_RNA) where: Base-Base interactions energy: -1089.764 where: short stacking energy: -470.473 Base-Backbone interact. energy: -0.352 local terms energy: -512.304347 where: bonds (distance) C4'-P energy: -95.558 bonds (distance) P-C4' energy: -89.352 flat angles C4'-P-C4' energy: -106.414 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -156.218 Dist. restrs. and SS energy: 27.466 (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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1572.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.264185 (E_RNA) where: Base-Base interactions energy: -1087.218 where: short stacking energy: -457.116 Base-Backbone interact. energy: -0.682 local terms energy: -513.363650 where: bonds (distance) C4'-P energy: -93.470 bonds (distance) P-C4' energy: -86.501 flat angles C4'-P-C4' energy: -107.170 flat angles P-C4'-P energy: -68.135 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: 28.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1507.676284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.676284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.418359 (E_RNA) where: Base-Base interactions energy: -1077.286 where: short stacking energy: -458.484 Base-Backbone interact. energy: -2.041 local terms energy: -459.092238 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -90.734 flat angles C4'-P-C4' energy: -83.276 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -150.703 Dist. restrs. and SS energy: 30.742 (S_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: -1454.828104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.828104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.810577 (E_RNA) where: Base-Base interactions energy: -1024.758 where: short stacking energy: -436.641 Base-Backbone interact. energy: -1.381 local terms energy: -460.671983 where: bonds (distance) C4'-P energy: -80.347 bonds (distance) P-C4' energy: -81.673 flat angles C4'-P-C4' energy: -98.771 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -143.374 Dist. restrs. and SS energy: 31.982 (S_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: 435 Temperature: 1.150000 Total energy: -1377.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.450965 (E_RNA) where: Base-Base interactions energy: -960.083 where: short stacking energy: -418.325 Base-Backbone interact. energy: -0.442 local terms energy: -452.925699 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -82.032 flat angles C4'-P-C4' energy: -95.645 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -144.232 Dist. restrs. and SS energy: 35.553 (S_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: 435 Temperature: 1.200000 Total energy: -1301.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.138258 (E_RNA) where: Base-Base interactions energy: -912.767 where: short stacking energy: -378.942 Base-Backbone interact. energy: 0.041 local terms energy: -431.411990 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -92.630 flat angles P-C4'-P energy: -70.159 tors. eta vs tors. theta energy: -122.931 Dist. restrs. and SS energy: 42.443 (S_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: 435 Temperature: 1.250000 Total energy: -1231.469335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.469335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.968189 (E_RNA) where: Base-Base interactions energy: -866.768 where: short stacking energy: -356.518 Base-Backbone interact. energy: -0.904 local terms energy: -398.296090 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -128.844 Dist. restrs. and SS energy: 34.499 (S_DIST_RNA) chem. 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: -1117.498455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.498455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.382842 (E_RNA) where: Base-Base interactions energy: -826.521 where: short stacking energy: -336.262 Base-Backbone interact. energy: 0.631 local terms energy: -333.492934 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -75.527 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -96.474 Dist. restrs. and SS energy: 41.884 (S_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: 435 Temperature: 1.350000 Total energy: -1066.417338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.417338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.696732 (E_RNA) where: Base-Base interactions energy: -775.723 where: short stacking energy: -291.202 Base-Backbone interact. energy: -0.320 local terms energy: -337.654400 where: bonds (distance) C4'-P energy: -79.020 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -84.363 Dist. restrs. and SS energy: 47.279 (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: 436 Temperature: 0.900000 Total energy: -1627.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.728095 (E_RNA) where: Base-Base interactions energy: -1142.675 where: short stacking energy: -471.609 Base-Backbone interact. energy: -1.673 local terms energy: -523.380531 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -99.533 flat angles C4'-P-C4' energy: -106.819 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -162.068 Dist. restrs. and SS energy: 40.235 (S_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: 436 Temperature: 0.950000 Total energy: -1562.820747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.820747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.847302 (E_RNA) where: Base-Base interactions energy: -1079.354 where: short stacking energy: -448.816 Base-Backbone interact. energy: -2.113 local terms energy: -511.380014 where: bonds (distance) C4'-P energy: -99.047 bonds (distance) P-C4' energy: -95.116 flat angles C4'-P-C4' energy: -93.045 flat angles P-C4'-P energy: -71.748 tors. eta vs tors. theta energy: -152.424 Dist. restrs. and SS energy: 30.027 (S_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: 436 Temperature: 1.000000 Total energy: -1586.610898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.610898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.329895 (E_RNA) where: Base-Base interactions energy: -1130.775 where: short stacking energy: -488.009 Base-Backbone interact. energy: -1.243 local terms energy: -484.311656 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -101.309 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -160.176 Dist. restrs. and SS energy: 29.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1485.099912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.099912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.078518 (E_RNA) where: Base-Base interactions energy: -1051.213 where: short stacking energy: -444.763 Base-Backbone interact. energy: -1.151 local terms energy: -470.713807 where: bonds (distance) C4'-P energy: -79.856 bonds (distance) P-C4' energy: -75.290 flat angles C4'-P-C4' energy: -94.926 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -153.537 Dist. restrs. and SS energy: 37.979 (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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1445.953816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.953816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.940493 (E_RNA) where: Base-Base interactions energy: -1008.740 where: short stacking energy: -408.797 Base-Backbone interact. energy: -2.478 local terms energy: -466.722210 where: bonds (distance) C4'-P energy: -84.355 bonds (distance) P-C4' energy: -82.982 flat angles C4'-P-C4' energy: -95.905 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -144.734 Dist. restrs. and SS energy: 31.987 (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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1354.538746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.538746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.678427 (E_RNA) where: Base-Base interactions energy: -950.817 where: short stacking energy: -418.793 Base-Backbone interact. energy: -1.251 local terms energy: -437.610504 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -99.475 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -135.438 Dist. restrs. and SS energy: 35.140 (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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1311.808773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.808773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.080781 (E_RNA) where: Base-Base interactions energy: -932.055 where: short stacking energy: -388.158 Base-Backbone interact. energy: -1.853 local terms energy: -417.172419 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -88.089 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -128.219 Dist. restrs. and SS energy: 39.272 (S_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: 436 Temperature: 1.250000 Total energy: -1233.661155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.661155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.621781 (E_RNA) where: Base-Base interactions energy: -876.589 where: short stacking energy: -361.717 Base-Backbone interact. energy: -1.143 local terms energy: -397.889599 where: bonds (distance) C4'-P energy: -78.803 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -80.006 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -114.326 Dist. restrs. and SS energy: 41.961 (S_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: 436 Temperature: 1.300000 Total energy: -1093.826883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.826883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.726341 (E_RNA) where: Base-Base interactions energy: -793.358 where: short stacking energy: -329.546 Base-Backbone interact. energy: -2.381 local terms energy: -346.987367 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -80.488 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -99.010 Dist. restrs. and SS energy: 48.899 (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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1129.952877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.952877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.215928 (E_RNA) where: Base-Base interactions energy: -801.387 where: short stacking energy: -316.333 Base-Backbone interact. energy: 1.130 local terms energy: -377.958705 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -105.180 Dist. restrs. and SS energy: 48.263 (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: 437 Temperature: 0.900000 Total energy: -1628.131521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.131521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.594541 (E_RNA) where: Base-Base interactions energy: -1149.848 where: short stacking energy: -491.790 Base-Backbone interact. energy: -1.526 local terms energy: -516.221092 where: bonds (distance) C4'-P energy: -90.905 bonds (distance) P-C4' energy: -83.926 flat angles C4'-P-C4' energy: -109.252 flat angles P-C4'-P energy: -74.589 tors. eta vs tors. theta energy: -157.549 Dist. restrs. and SS energy: 39.463 (S_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: -1585.833056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.833056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.444272 (E_RNA) where: Base-Base interactions energy: -1130.086 where: short stacking energy: -471.837 Base-Backbone interact. energy: -0.053 local terms energy: -486.304935 where: bonds (distance) C4'-P energy: -82.089 bonds (distance) P-C4' energy: -82.585 flat angles C4'-P-C4' energy: -96.939 flat angles P-C4'-P energy: -71.118 tors. eta vs tors. theta energy: -153.574 Dist. restrs. and SS energy: 30.611 (S_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: 437 Temperature: 1.000000 Total energy: -1531.335186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.335186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.825860 (E_RNA) where: Base-Base interactions energy: -1089.510 where: short stacking energy: -456.171 Base-Backbone interact. energy: -0.634 local terms energy: -470.682106 where: bonds (distance) C4'-P energy: -91.382 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -98.807 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -152.891 Dist. restrs. and SS energy: 29.491 (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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1489.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.849168 (E_RNA) where: Base-Base interactions energy: -1049.196 where: short stacking energy: -428.428 Base-Backbone interact. energy: -1.454 local terms energy: -472.199453 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -85.926 flat angles C4'-P-C4' energy: -102.303 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -149.482 Dist. restrs. and SS energy: 33.025 (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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1441.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.395779 (E_RNA) where: Base-Base interactions energy: -998.307 where: short stacking energy: -410.416 Base-Backbone interact. energy: -0.583 local terms energy: -470.505559 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -87.303 flat angles C4'-P-C4' energy: -84.831 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -149.595 Dist. restrs. and SS energy: 27.877 (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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1313.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.086924 (E_RNA) where: Base-Base interactions energy: -925.274 where: short stacking energy: -399.594 Base-Backbone interact. energy: -0.543 local terms energy: -418.270844 where: bonds (distance) C4'-P energy: -85.016 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 30.144 (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: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1303.575584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.575584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.792002 (E_RNA) where: Base-Base interactions energy: -941.100 where: short stacking energy: -383.792 Base-Backbone interact. energy: -1.024 local terms energy: -395.668213 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -123.739 Dist. restrs. and SS energy: 34.216 (S_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: 437 Temperature: 1.250000 Total energy: -1225.132614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.132614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.469041 (E_RNA) where: Base-Base interactions energy: -872.027 where: short stacking energy: -353.493 Base-Backbone interact. energy: -0.081 local terms energy: -396.361664 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -122.566 Dist. restrs. and SS energy: 43.336 (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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1067.751748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.751748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.399421 (E_RNA) where: Base-Base interactions energy: -750.068 where: short stacking energy: -307.645 Base-Backbone interact. energy: 1.360 local terms energy: -371.691475 where: bonds (distance) C4'-P energy: -75.852 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -99.693 Dist. restrs. and SS energy: 52.648 (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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1045.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.588941 (E_RNA) where: Base-Base interactions energy: -761.815 where: short stacking energy: -320.647 Base-Backbone interact. energy: -1.492 local terms energy: -342.282386 where: bonds (distance) C4'-P energy: -76.090 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -103.923 Dist. restrs. and SS energy: 60.407 (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: 438 Temperature: 0.900000 Total energy: -1648.137171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.642767 (E_RNA) where: Base-Base interactions energy: -1145.759 where: short stacking energy: -494.560 Base-Backbone interact. energy: -2.293 local terms energy: -540.591133 where: bonds (distance) C4'-P energy: -94.342 bonds (distance) P-C4' energy: -96.390 flat angles C4'-P-C4' energy: -105.069 flat angles P-C4'-P energy: -77.349 tors. eta vs tors. theta energy: -167.441 Dist. restrs. and SS energy: 40.506 (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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1620.576112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.576112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.219211 (E_RNA) where: Base-Base interactions energy: -1131.045 where: short stacking energy: -480.518 Base-Backbone interact. energy: -0.548 local terms energy: -522.626486 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -100.098 flat angles C4'-P-C4' energy: -111.246 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -164.414 Dist. restrs. and SS energy: 33.643 (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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1541.974458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.974458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.917572 (E_RNA) where: Base-Base interactions energy: -1069.864 where: short stacking energy: -449.319 Base-Backbone interact. energy: -0.852 local terms energy: -501.201311 where: bonds (distance) C4'-P energy: -87.960 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -99.276 flat angles P-C4'-P energy: -72.044 tors. eta vs tors. theta energy: -149.397 Dist. restrs. and SS energy: 29.943 (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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1508.957669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.957669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.966629 (E_RNA) where: Base-Base interactions energy: -1058.398 where: short stacking energy: -425.530 Base-Backbone interact. energy: -1.161 local terms energy: -478.407113 where: bonds (distance) C4'-P energy: -75.030 bonds (distance) P-C4' energy: -93.415 flat angles C4'-P-C4' energy: -96.600 flat angles P-C4'-P energy: -69.206 tors. eta vs tors. theta energy: -144.156 Dist. restrs. and SS energy: 29.009 (S_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: -1449.569701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.569701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.472474 (E_RNA) where: Base-Base interactions energy: -996.986 where: short stacking energy: -423.963 Base-Backbone interact. energy: -0.750 local terms energy: -485.736401 where: bonds (distance) C4'-P energy: -91.915 bonds (distance) P-C4' energy: -84.766 flat angles C4'-P-C4' energy: -105.194 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -140.497 Dist. restrs. and SS energy: 33.903 (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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1364.957031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.957031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.704622 (E_RNA) where: Base-Base interactions energy: -961.729 where: short stacking energy: -410.425 Base-Backbone interact. energy: -0.690 local terms energy: -439.285926 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -70.090 flat angles C4'-P-C4' energy: -94.979 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -131.193 Dist. restrs. and SS energy: 36.748 (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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1280.843102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.843102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.210383 (E_RNA) where: Base-Base interactions energy: -894.572 where: short stacking energy: -365.550 Base-Backbone interact. energy: -2.021 local terms energy: -422.617852 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -81.205 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -122.532 Dist. restrs. and SS energy: 38.367 (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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1272.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.286614 (E_RNA) where: Base-Base interactions energy: -894.395 where: short stacking energy: -367.921 Base-Backbone interact. energy: -0.747 local terms energy: -414.144194 where: bonds (distance) C4'-P energy: -82.398 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 37.022 (S_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: 438 Temperature: 1.300000 Total energy: -1133.923662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.923662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.488816 (E_RNA) where: Base-Base interactions energy: -807.723 where: short stacking energy: -330.636 Base-Backbone interact. energy: -1.224 local terms energy: -369.542175 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -81.876 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -96.368 Dist. restrs. and SS energy: 44.565 (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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1029.012495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.012495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.130030 (E_RNA) where: Base-Base interactions energy: -703.268 where: short stacking energy: -302.802 Base-Backbone interact. energy: 3.523 local terms energy: -387.385782 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -76.911 flat angles C4'-P-C4' energy: -90.092 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -93.810 Dist. restrs. and SS energy: 58.118 (S_DIST_RNA) chem. 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: -1634.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.846058 (E_RNA) where: Base-Base interactions energy: -1148.897 where: short stacking energy: -484.039 Base-Backbone interact. energy: -0.413 local terms energy: -522.535771 where: bonds (distance) C4'-P energy: -88.257 bonds (distance) P-C4' energy: -90.559 flat angles C4'-P-C4' energy: -105.042 flat angles P-C4'-P energy: -74.337 tors. eta vs tors. theta energy: -164.341 Dist. restrs. and SS energy: 37.720 (S_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: -1598.441867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.441867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.690277 (E_RNA) where: Base-Base interactions energy: -1125.655 where: short stacking energy: -466.768 Base-Backbone interact. energy: 2.017 local terms energy: -504.052672 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -73.671 flat angles C4'-P-C4' energy: -113.963 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 29.248 (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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1550.004790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.004790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.666543 (E_RNA) where: Base-Base interactions energy: -1110.998 where: short stacking energy: -469.056 Base-Backbone interact. energy: -2.008 local terms energy: -471.660434 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -97.039 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -158.466 Dist. restrs. and SS energy: 34.662 (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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1509.158805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.158805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.881873 (E_RNA) where: Base-Base interactions energy: -1073.401 where: short stacking energy: -434.820 Base-Backbone interact. energy: -2.040 local terms energy: -462.440244 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -80.831 flat angles C4'-P-C4' energy: -93.947 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -151.309 Dist. restrs. and SS energy: 28.723 (S_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: -1429.888573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.888573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.793863 (E_RNA) where: Base-Base interactions energy: -985.736 where: short stacking energy: -414.118 Base-Backbone interact. energy: -1.112 local terms energy: -474.946489 where: bonds (distance) C4'-P energy: -86.880 bonds (distance) P-C4' energy: -93.172 flat angles C4'-P-C4' energy: -90.361 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -139.882 Dist. restrs. and SS energy: 31.905 (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: 439 Temperature: 1.150000 Total energy: -1337.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.443865 (E_RNA) where: Base-Base interactions energy: -946.639 where: short stacking energy: -388.252 Base-Backbone interact. energy: -0.538 local terms energy: -433.267552 where: bonds (distance) C4'-P energy: -76.624 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -92.390 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -122.968 Dist. restrs. and SS energy: 42.921 (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: 439 Temperature: 1.200000 Total energy: -1319.531931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.531931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.797726 (E_RNA) where: Base-Base interactions energy: -931.646 where: short stacking energy: -395.062 Base-Backbone interact. energy: 1.014 local terms energy: -422.165778 where: bonds (distance) C4'-P energy: -74.994 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -81.014 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -136.683 Dist. restrs. and SS energy: 33.266 (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: 439 Temperature: 1.250000 Total energy: -1305.627894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.627894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.437528 (E_RNA) where: Base-Base interactions energy: -930.486 where: short stacking energy: -401.427 Base-Backbone interact. energy: -1.048 local terms energy: -408.903564 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -129.565 Dist. restrs. and SS energy: 34.810 (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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1169.168687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.168687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.942594 (E_RNA) where: Base-Base interactions energy: -823.012 where: short stacking energy: -340.830 Base-Backbone interact. energy: -3.383 local terms energy: -394.547907 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -76.816 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -117.779 Dist. restrs. and SS energy: 51.774 (S_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: -1022.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.383934 (E_RNA) where: Base-Base interactions energy: -716.272 where: short stacking energy: -294.660 Base-Backbone interact. energy: 0.475 local terms energy: -357.587127 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -82.756 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: 50.524 (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: 440 Temperature: 0.900000 Total energy: -1647.450970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.450970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.211917 (E_RNA) where: Base-Base interactions energy: -1163.764 where: short stacking energy: -489.965 Base-Backbone interact. energy: -0.800 local terms energy: -522.647783 where: bonds (distance) C4'-P energy: -83.490 bonds (distance) P-C4' energy: -88.890 flat angles C4'-P-C4' energy: -103.489 flat angles P-C4'-P energy: -83.797 tors. eta vs tors. theta energy: -162.982 Dist. restrs. and SS energy: 39.761 (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: 440 Temperature: 0.950000 Total energy: -1620.114101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.114101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.413100 (E_RNA) where: Base-Base interactions energy: -1156.997 where: short stacking energy: -473.352 Base-Backbone interact. energy: -0.235 local terms energy: -500.181013 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -72.615 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -163.705 Dist. restrs. and SS energy: 37.299 (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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1545.716761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.716761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.578971 (E_RNA) where: Base-Base interactions energy: -1093.279 where: short stacking energy: -461.892 Base-Backbone interact. energy: -1.492 local terms energy: -487.807769 where: bonds (distance) C4'-P energy: -87.364 bonds (distance) P-C4' energy: -83.635 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -159.689 Dist. restrs. and SS energy: 36.862 (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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1529.882748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.882748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.296976 (E_RNA) where: Base-Base interactions energy: -1076.777 where: short stacking energy: -448.146 Base-Backbone interact. energy: -1.972 local terms energy: -481.547675 where: bonds (distance) C4'-P energy: -77.011 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -69.728 tors. eta vs tors. theta energy: -156.206 Dist. restrs. and SS energy: 30.414 (S_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: -1465.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.218784 (E_RNA) where: Base-Base interactions energy: -1033.702 where: short stacking energy: -425.792 Base-Backbone interact. energy: -0.433 local terms energy: -464.082841 where: bonds (distance) C4'-P energy: -84.868 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -90.696 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -145.305 Dist. restrs. and SS energy: 33.084 (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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1357.422528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.422528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.318521 (E_RNA) where: Base-Base interactions energy: -958.870 where: short stacking energy: -405.693 Base-Backbone interact. energy: -1.764 local terms energy: -438.685126 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -80.247 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -133.605 Dist. restrs. and SS energy: 41.896 (S_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: 440 Temperature: 1.200000 Total energy: -1269.475875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.475875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.185328 (E_RNA) where: Base-Base interactions energy: -924.814 where: short stacking energy: -387.667 Base-Backbone interact. energy: -0.634 local terms energy: -379.737200 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -69.774 flat angles C4'-P-C4' energy: -83.447 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -123.415 Dist. restrs. and SS energy: 35.709 (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: 440 Temperature: 1.250000 Total energy: -1293.056325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.056325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.916928 (E_RNA) where: Base-Base interactions energy: -922.638 where: short stacking energy: -382.310 Base-Backbone interact. energy: -0.308 local terms energy: -400.971198 where: bonds (distance) C4'-P energy: -62.594 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -60.372 tors. eta vs tors. theta energy: -131.092 Dist. restrs. and SS energy: 30.861 (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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1136.594290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.594290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.082387 (E_RNA) where: Base-Base interactions energy: -806.459 where: short stacking energy: -329.535 Base-Backbone interact. energy: 3.707 local terms energy: -376.330190 where: bonds (distance) C4'-P energy: -75.150 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -105.869 Dist. restrs. and SS energy: 42.488 (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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1106.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.231015 (E_RNA) where: Base-Base interactions energy: -801.596 where: short stacking energy: -338.622 Base-Backbone interact. energy: 2.944 local terms energy: -357.579189 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -101.577 Dist. restrs. and SS energy: 49.289 (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: 441 Temperature: 0.900000 Total energy: -1638.263538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.263538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.607014 (E_RNA) where: Base-Base interactions energy: -1157.977 where: short stacking energy: -480.328 Base-Backbone interact. energy: -0.946 local terms energy: -519.683890 where: bonds (distance) C4'-P energy: -93.792 bonds (distance) P-C4' energy: -84.382 flat angles C4'-P-C4' energy: -105.455 flat angles P-C4'-P energy: -74.318 tors. eta vs tors. theta energy: -161.738 Dist. restrs. and SS energy: 40.343 (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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1616.547033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.547033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.359492 (E_RNA) where: Base-Base interactions energy: -1124.131 where: short stacking energy: -468.729 Base-Backbone interact. energy: -0.517 local terms energy: -522.712133 where: bonds (distance) C4'-P energy: -91.124 bonds (distance) P-C4' energy: -92.314 flat angles C4'-P-C4' energy: -111.548 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -160.745 Dist. restrs. and SS energy: 30.812 (S_DIST_RNA) chem. 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: -1533.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.149601 (E_RNA) where: Base-Base interactions energy: -1083.261 where: short stacking energy: -461.654 Base-Backbone interact. energy: -0.343 local terms energy: -482.545798 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -93.134 flat angles C4'-P-C4' energy: -103.907 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -158.396 Dist. restrs. and SS energy: 32.498 (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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1521.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.500649 (E_RNA) where: Base-Base interactions energy: -1089.238 where: short stacking energy: -452.363 Base-Backbone interact. energy: -1.091 local terms energy: -461.171315 where: bonds (distance) C4'-P energy: -69.019 bonds (distance) P-C4' energy: -83.525 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -156.199 Dist. restrs. and SS energy: 30.051 (S_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: -1434.634522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.634522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.548824 (E_RNA) where: Base-Base interactions energy: -1000.901 where: short stacking energy: -400.615 Base-Backbone interact. energy: -1.123 local terms energy: -466.524769 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -86.884 flat angles C4'-P-C4' energy: -95.657 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -137.065 Dist. restrs. and SS energy: 33.914 (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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1380.089897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.089897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.895572 (E_RNA) where: Base-Base interactions energy: -968.898 where: short stacking energy: -403.408 Base-Backbone interact. energy: -1.053 local terms energy: -448.944672 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -82.558 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -67.480 tors. eta vs tors. theta energy: -147.286 Dist. restrs. and SS energy: 38.806 (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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1301.515708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.515708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.010084 (E_RNA) where: Base-Base interactions energy: -914.651 where: short stacking energy: -399.915 Base-Backbone interact. energy: -0.192 local terms energy: -425.167933 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -91.320 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -129.994 Dist. restrs. and SS energy: 38.494 (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: 441 Temperature: 1.250000 Total energy: -1234.200590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.200590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.267932 (E_RNA) where: Base-Base interactions energy: -887.034 where: short stacking energy: -377.996 Base-Backbone interact. energy: 0.250 local terms energy: -388.484082 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -70.999 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -123.090 Dist. restrs. and SS energy: 41.067 (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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1094.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.664148 (E_RNA) where: Base-Base interactions energy: -771.356 where: short stacking energy: -327.584 Base-Backbone interact. energy: -0.060 local terms energy: -369.248658 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -82.842 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -97.638 Dist. restrs. and SS energy: 46.469 (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: 441 Temperature: 1.350000 Total energy: -1074.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.520581 (E_RNA) where: Base-Base interactions energy: -778.612 where: short stacking energy: -297.604 Base-Backbone interact. energy: -0.836 local terms energy: -344.072918 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -102.650 Dist. restrs. and SS energy: 49.268 (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: 442 Temperature: 0.900000 Total energy: -1630.827238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.827238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.384701 (E_RNA) where: Base-Base interactions energy: -1158.475 where: short stacking energy: -475.719 Base-Backbone interact. energy: -0.706 local terms energy: -513.202986 where: bonds (distance) C4'-P energy: -94.320 bonds (distance) P-C4' energy: -97.054 flat angles C4'-P-C4' energy: -102.758 flat angles P-C4'-P energy: -62.088 tors. eta vs tors. theta energy: -156.983 Dist. restrs. and SS energy: 41.557 (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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1602.206863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.206863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.623303 (E_RNA) where: Base-Base interactions energy: -1136.873 where: short stacking energy: -495.339 Base-Backbone interact. energy: -0.498 local terms energy: -492.252186 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -101.144 flat angles P-C4'-P energy: -68.716 tors. eta vs tors. theta energy: -164.021 Dist. restrs. and SS energy: 27.416 (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: 442 Temperature: 1.000000 Total energy: -1554.547819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.547819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.519931 (E_RNA) where: Base-Base interactions energy: -1081.974 where: short stacking energy: -465.030 Base-Backbone interact. energy: 0.624 local terms energy: -508.169835 where: bonds (distance) C4'-P energy: -82.932 bonds (distance) P-C4' energy: -93.616 flat angles C4'-P-C4' energy: -97.160 flat angles P-C4'-P energy: -73.276 tors. eta vs tors. theta energy: -161.186 Dist. restrs. and SS energy: 34.972 (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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1538.225391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.225391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.097654 (E_RNA) where: Base-Base interactions energy: -1096.416 where: short stacking energy: -454.492 Base-Backbone interact. energy: -0.508 local terms energy: -474.174252 where: bonds (distance) C4'-P energy: -73.431 bonds (distance) P-C4' energy: -84.763 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -154.810 Dist. restrs. and SS energy: 32.872 (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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1445.910252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.910252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.594224 (E_RNA) where: Base-Base interactions energy: -1010.626 where: short stacking energy: -409.518 Base-Backbone interact. energy: -0.779 local terms energy: -463.188799 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -90.588 flat angles C4'-P-C4' energy: -92.933 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -137.374 Dist. restrs. and SS energy: 28.684 (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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1391.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.575940 (E_RNA) where: Base-Base interactions energy: -977.255 where: short stacking energy: -403.184 Base-Backbone interact. energy: -1.108 local terms energy: -456.213460 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -80.782 flat angles C4'-P-C4' energy: -96.943 flat angles P-C4'-P energy: -68.432 tors. eta vs tors. theta energy: -138.060 Dist. restrs. and SS energy: 42.732 (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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1307.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.883632 (E_RNA) where: Base-Base interactions energy: -917.150 where: short stacking energy: -382.777 Base-Backbone interact. energy: -0.541 local terms energy: -429.191947 where: bonds (distance) C4'-P energy: -77.440 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -67.117 tors. eta vs tors. theta energy: -138.945 Dist. restrs. and SS energy: 39.867 (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: 442 Temperature: 1.250000 Total energy: -1230.814635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.814635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.709069 (E_RNA) where: Base-Base interactions energy: -883.293 where: short stacking energy: -360.174 Base-Backbone interact. energy: -1.216 local terms energy: -389.200327 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -77.643 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -117.447 Dist. restrs. and SS energy: 42.894 (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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1135.988674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.007646 (E_RNA) where: Base-Base interactions energy: -795.710 where: short stacking energy: -319.543 Base-Backbone interact. energy: -1.906 local terms energy: -386.391960 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -68.452 flat angles C4'-P-C4' energy: -80.175 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -111.204 Dist. restrs. and SS energy: 48.019 (S_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: 442 Temperature: 1.350000 Total energy: -1087.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.264592 (E_RNA) where: Base-Base interactions energy: -784.773 where: short stacking energy: -294.486 Base-Backbone interact. energy: -0.153 local terms energy: -350.338738 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -72.681 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -94.690 Dist. restrs. and SS energy: 47.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1632.230426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.230426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.392328 (E_RNA) where: Base-Base interactions energy: -1137.357 where: short stacking energy: -495.552 Base-Backbone interact. energy: -1.680 local terms energy: -538.355285 where: bonds (distance) C4'-P energy: -94.117 bonds (distance) P-C4' energy: -98.242 flat angles C4'-P-C4' energy: -102.116 flat angles P-C4'-P energy: -78.658 tors. eta vs tors. theta energy: -165.224 Dist. restrs. and SS energy: 45.162 (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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1603.352590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.352590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.109454 (E_RNA) where: Base-Base interactions energy: -1120.000 where: short stacking energy: -455.813 Base-Backbone interact. energy: -1.719 local terms energy: -508.390997 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -102.992 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -161.520 Dist. restrs. and SS energy: 26.757 (S_DIST_RNA) chem. 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: -1555.257050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.257050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.345752 (E_RNA) where: Base-Base interactions energy: -1095.192 where: short stacking energy: -455.037 Base-Backbone interact. energy: -0.693 local terms energy: -496.461361 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -81.802 flat angles C4'-P-C4' energy: -103.783 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -160.499 Dist. restrs. and SS energy: 37.089 (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: 443 Temperature: 1.050000 Total energy: -1530.055182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.055182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.760785 (E_RNA) where: Base-Base interactions energy: -1080.452 where: short stacking energy: -449.939 Base-Backbone interact. energy: -1.949 local terms energy: -479.359480 where: bonds (distance) C4'-P energy: -82.233 bonds (distance) P-C4' energy: -82.765 flat angles C4'-P-C4' energy: -88.180 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -156.325 Dist. restrs. and SS energy: 31.706 (S_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: -1440.376749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.376749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.890098 (E_RNA) where: Base-Base interactions energy: -1026.803 where: short stacking energy: -432.353 Base-Backbone interact. energy: 0.616 local terms energy: -447.702907 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -100.478 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -137.178 Dist. restrs. and SS energy: 33.513 (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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1364.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.529189 (E_RNA) where: Base-Base interactions energy: -960.174 where: short stacking energy: -393.333 Base-Backbone interact. energy: -0.717 local terms energy: -443.637849 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -84.141 flat angles C4'-P-C4' energy: -90.759 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -127.799 Dist. restrs. and SS energy: 40.001 (S_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: 443 Temperature: 1.200000 Total energy: -1311.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.247519 (E_RNA) where: Base-Base interactions energy: -935.191 where: short stacking energy: -372.434 Base-Backbone interact. energy: -0.655 local terms energy: -408.401418 where: bonds (distance) C4'-P energy: -76.589 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -86.369 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -131.227 Dist. restrs. and SS energy: 32.977 (S_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: 443 Temperature: 1.250000 Total energy: -1270.264739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.873555 (E_RNA) where: Base-Base interactions energy: -892.702 where: short stacking energy: -379.478 Base-Backbone interact. energy: -1.336 local terms energy: -412.834806 where: bonds (distance) C4'-P energy: -73.819 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -80.863 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -121.518 Dist. restrs. and SS energy: 36.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1209.511396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.511396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.108283 (E_RNA) where: Base-Base interactions energy: -856.758 where: short stacking energy: -328.948 Base-Backbone interact. energy: -0.882 local terms energy: -393.469121 where: bonds (distance) C4'-P energy: -74.142 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -84.883 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -112.994 Dist. restrs. and SS energy: 41.597 (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: 443 Temperature: 1.350000 Total energy: -1075.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.591634 (E_RNA) where: Base-Base interactions energy: -778.621 where: short stacking energy: -319.159 Base-Backbone interact. energy: 1.403 local terms energy: -339.373666 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: 40.640 (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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1627.452414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.452414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.582847 (E_RNA) where: Base-Base interactions energy: -1141.388 where: short stacking energy: -493.408 Base-Backbone interact. energy: -0.459 local terms energy: -516.735782 where: bonds (distance) C4'-P energy: -92.520 bonds (distance) P-C4' energy: -91.545 flat angles C4'-P-C4' energy: -104.738 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -163.517 Dist. restrs. and SS energy: 31.130 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1611.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.653610 (E_RNA) where: Base-Base interactions energy: -1141.566 where: short stacking energy: -472.606 Base-Backbone interact. energy: 2.196 local terms energy: -516.284531 where: bonds (distance) C4'-P energy: -87.900 bonds (distance) P-C4' energy: -87.065 flat angles C4'-P-C4' energy: -106.660 flat angles P-C4'-P energy: -76.633 tors. eta vs tors. theta energy: -158.027 Dist. restrs. and SS energy: 44.497 (S_DIST_RNA) chem. 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: -1546.525690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.525690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.008443 (E_RNA) where: Base-Base interactions energy: -1069.939 where: short stacking energy: -457.687 Base-Backbone interact. energy: -1.855 local terms energy: -513.214181 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -87.996 flat angles C4'-P-C4' energy: -103.069 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -157.875 Dist. restrs. and SS energy: 38.483 (S_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: 444 Temperature: 1.050000 Total energy: -1544.535115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.535115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.603975 (E_RNA) where: Base-Base interactions energy: -1089.705 where: short stacking energy: -467.923 Base-Backbone interact. energy: -2.365 local terms energy: -484.534027 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -160.604 Dist. restrs. and SS energy: 32.069 (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: 444 Temperature: 1.100000 Total energy: -1442.348383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.348383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.773821 (E_RNA) where: Base-Base interactions energy: -1019.062 where: short stacking energy: -442.570 Base-Backbone interact. energy: -0.574 local terms energy: -457.137225 where: bonds (distance) C4'-P energy: -92.898 bonds (distance) P-C4' energy: -73.719 flat angles C4'-P-C4' energy: -95.096 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -146.704 Dist. restrs. and SS energy: 34.425 (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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1398.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.505916 (E_RNA) where: Base-Base interactions energy: -1006.481 where: short stacking energy: -414.589 Base-Backbone interact. energy: -0.862 local terms energy: -431.162223 where: bonds (distance) C4'-P energy: -77.562 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -86.355 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -136.768 Dist. restrs. and SS energy: 39.958 (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: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1305.390314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.390314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.878904 (E_RNA) where: Base-Base interactions energy: -930.986 where: short stacking energy: -372.801 Base-Backbone interact. energy: -0.358 local terms energy: -408.534553 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -83.739 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -120.289 Dist. restrs. and SS energy: 34.489 (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: 444 Temperature: 1.250000 Total energy: -1252.507745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.507745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.807510 (E_RNA) where: Base-Base interactions energy: -880.993 where: short stacking energy: -375.532 Base-Backbone interact. energy: 2.106 local terms energy: -410.920515 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -99.058 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 37.300 (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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1128.632614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.632614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.368662 (E_RNA) where: Base-Base interactions energy: -787.125 where: short stacking energy: -332.890 Base-Backbone interact. energy: -1.436 local terms energy: -381.808301 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -91.318 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -107.359 Dist. restrs. and SS energy: 41.736 (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: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1079.299130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.299130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.275641 (E_RNA) where: Base-Base interactions energy: -770.485 where: short stacking energy: -327.596 Base-Backbone interact. energy: -0.441 local terms energy: -359.350392 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -79.467 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -108.384 Dist. restrs. and SS energy: 50.977 (S_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: -1642.450832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.450832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.420250 (E_RNA) where: Base-Base interactions energy: -1170.935 where: short stacking energy: -498.678 Base-Backbone interact. energy: -0.791 local terms energy: -504.694389 where: bonds (distance) C4'-P energy: -78.804 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -103.066 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -162.530 Dist. restrs. and SS energy: 33.969 (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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1601.747255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.747255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.787615 (E_RNA) where: Base-Base interactions energy: -1135.629 where: short stacking energy: -476.288 Base-Backbone interact. energy: -1.601 local terms energy: -511.557485 where: bonds (distance) C4'-P energy: -92.619 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -101.086 flat angles P-C4'-P energy: -73.547 tors. eta vs tors. theta energy: -158.535 Dist. restrs. and SS energy: 47.040 (S_DIST_RNA) chem. 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: -1557.921211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.921211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.663283 (E_RNA) where: Base-Base interactions energy: -1100.881 where: short stacking energy: -439.629 Base-Backbone interact. energy: -1.534 local terms energy: -489.247411 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -80.882 flat angles C4'-P-C4' energy: -101.965 flat angles P-C4'-P energy: -62.012 tors. eta vs tors. theta energy: -159.924 Dist. restrs. and SS energy: 33.742 (S_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: 445 Temperature: 1.050000 Total energy: -1531.110531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.110531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.193590 (E_RNA) where: Base-Base interactions energy: -1098.424 where: short stacking energy: -462.549 Base-Backbone interact. energy: -1.360 local terms energy: -463.409587 where: bonds (distance) C4'-P energy: -75.686 bonds (distance) P-C4' energy: -80.061 flat angles C4'-P-C4' energy: -94.583 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -156.418 Dist. restrs. and SS energy: 32.083 (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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1467.457760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.457760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.529414 (E_RNA) where: Base-Base interactions energy: -1027.461 where: short stacking energy: -435.455 Base-Backbone interact. energy: -0.542 local terms energy: -474.526284 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -90.533 flat angles C4'-P-C4' energy: -91.655 flat angles P-C4'-P energy: -57.136 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: 35.072 (S_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: 445 Temperature: 1.150000 Total energy: -1393.794409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.794409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.227660 (E_RNA) where: Base-Base interactions energy: -981.939 where: short stacking energy: -411.942 Base-Backbone interact. energy: 1.057 local terms energy: -456.345608 where: bonds (distance) C4'-P energy: -86.962 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -92.472 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -139.878 Dist. restrs. and SS energy: 43.433 (S_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: 445 Temperature: 1.200000 Total energy: -1273.346536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.346536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.329001 (E_RNA) where: Base-Base interactions energy: -904.023 where: short stacking energy: -368.074 Base-Backbone interact. energy: 0.718 local terms energy: -406.023569 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -79.595 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -122.259 Dist. restrs. and SS energy: 35.982 (S_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: 445 Temperature: 1.250000 Total energy: -1290.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.058447 (E_RNA) where: Base-Base interactions energy: -908.618 where: short stacking energy: -356.510 Base-Backbone interact. energy: -0.173 local terms energy: -420.266802 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -69.345 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -130.716 Dist. restrs. and SS energy: 38.350 (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: 445 Temperature: 1.300000 Total energy: -1168.923235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.133237 (E_RNA) where: Base-Base interactions energy: -810.278 where: short stacking energy: -330.596 Base-Backbone interact. energy: -1.113 local terms energy: -399.741899 where: bonds (distance) C4'-P energy: -79.879 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -79.008 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: 42.210 (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: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1109.465924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.465924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.406308 (E_RNA) where: Base-Base interactions energy: -781.861 where: short stacking energy: -317.824 Base-Backbone interact. energy: -1.133 local terms energy: -383.411933 where: bonds (distance) C4'-P energy: -61.949 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -103.332 Dist. restrs. and SS energy: 56.940 (S_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: 446 Temperature: 0.900000 Total energy: -1648.480607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.480607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.472203 (E_RNA) where: Base-Base interactions energy: -1158.667 where: short stacking energy: -490.672 Base-Backbone interact. energy: 0.004 local terms energy: -521.808990 where: bonds (distance) C4'-P energy: -101.911 bonds (distance) P-C4' energy: -90.082 flat angles C4'-P-C4' energy: -98.240 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -157.402 Dist. restrs. and SS energy: 31.992 (S_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: 446 Temperature: 0.950000 Total energy: -1611.022543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.022543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.281589 (E_RNA) where: Base-Base interactions energy: -1133.356 where: short stacking energy: -470.448 Base-Backbone interact. energy: -0.265 local terms energy: -517.660120 where: bonds (distance) C4'-P energy: -83.718 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -83.736 tors. eta vs tors. theta energy: -158.501 Dist. restrs. and SS energy: 40.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1556.032212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.032212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.451117 (E_RNA) where: Base-Base interactions energy: -1078.877 where: short stacking energy: -455.203 Base-Backbone interact. energy: 2.617 local terms energy: -514.191205 where: bonds (distance) C4'-P energy: -90.898 bonds (distance) P-C4' energy: -91.393 flat angles C4'-P-C4' energy: -104.340 flat angles P-C4'-P energy: -73.213 tors. eta vs tors. theta energy: -154.346 Dist. restrs. and SS energy: 34.419 (S_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: 446 Temperature: 1.050000 Total energy: -1535.695151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.695151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.857254 (E_RNA) where: Base-Base interactions energy: -1079.719 where: short stacking energy: -470.573 Base-Backbone interact. energy: -1.798 local terms energy: -488.340207 where: bonds (distance) C4'-P energy: -86.278 bonds (distance) P-C4' energy: -91.138 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -158.936 Dist. restrs. and SS energy: 34.162 (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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1419.575165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.575165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.408783 (E_RNA) where: Base-Base interactions energy: -1008.120 where: short stacking energy: -412.320 Base-Backbone interact. energy: -0.068 local terms energy: -447.221445 where: bonds (distance) C4'-P energy: -57.478 bonds (distance) P-C4' energy: -88.791 flat angles C4'-P-C4' energy: -94.926 flat angles P-C4'-P energy: -58.938 tors. eta vs tors. theta energy: -147.088 Dist. restrs. and SS energy: 35.834 (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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1376.564965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.564965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.409124 (E_RNA) where: Base-Base interactions energy: -976.320 where: short stacking energy: -421.832 Base-Backbone interact. energy: 0.203 local terms energy: -441.292057 where: bonds (distance) C4'-P energy: -71.883 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -140.864 Dist. restrs. and SS energy: 40.844 (S_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: 446 Temperature: 1.200000 Total energy: -1318.559658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.559658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.073758 (E_RNA) where: Base-Base interactions energy: -930.036 where: short stacking energy: -361.528 Base-Backbone interact. energy: -1.121 local terms energy: -423.916745 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -90.844 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -131.860 Dist. restrs. and SS energy: 36.514 (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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1328.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.166423 (E_RNA) where: Base-Base interactions energy: -941.497 where: short stacking energy: -387.594 Base-Backbone interact. energy: -1.205 local terms energy: -423.464988 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -91.003 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -136.793 Dist. restrs. and SS energy: 37.713 (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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1124.111023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.111023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.522951 (E_RNA) where: Base-Base interactions energy: -788.143 where: short stacking energy: -321.207 Base-Backbone interact. energy: -0.431 local terms energy: -376.949049 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -79.544 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -119.817 Dist. restrs. and SS energy: 41.412 (S_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: 446 Temperature: 1.350000 Total energy: -1091.605633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.605633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.616639 (E_RNA) where: Base-Base interactions energy: -781.913 where: short stacking energy: -328.260 Base-Backbone interact. energy: -1.235 local terms energy: -357.469314 where: bonds (distance) C4'-P energy: -74.359 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: 49.011 (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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1633.383394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.383394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.295878 (E_RNA) where: Base-Base interactions energy: -1154.950 where: short stacking energy: -502.006 Base-Backbone interact. energy: -1.188 local terms energy: -508.157795 where: bonds (distance) C4'-P energy: -84.353 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -100.580 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -161.002 Dist. restrs. and SS energy: 30.912 (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: 447 Temperature: 0.950000 Total energy: -1587.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.277768 (E_RNA) where: Base-Base interactions energy: -1137.611 where: short stacking energy: -477.058 Base-Backbone interact. energy: -0.821 local terms energy: -488.845753 where: bonds (distance) C4'-P energy: -81.900 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -106.425 flat angles P-C4'-P energy: -62.134 tors. eta vs tors. theta energy: -157.253 Dist. restrs. and SS energy: 39.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1552.908786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.908786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.723258 (E_RNA) where: Base-Base interactions energy: -1079.443 where: short stacking energy: -459.780 Base-Backbone interact. energy: 1.393 local terms energy: -507.673130 where: bonds (distance) C4'-P energy: -86.758 bonds (distance) P-C4' energy: -95.846 flat angles C4'-P-C4' energy: -99.088 flat angles P-C4'-P energy: -67.725 tors. eta vs tors. theta energy: -158.256 Dist. restrs. and SS energy: 32.814 (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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1545.356887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.356887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.254514 (E_RNA) where: Base-Base interactions energy: -1077.812 where: short stacking energy: -461.462 Base-Backbone interact. energy: -1.858 local terms energy: -494.584531 where: bonds (distance) C4'-P energy: -83.216 bonds (distance) P-C4' energy: -90.085 flat angles C4'-P-C4' energy: -100.924 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -157.893 Dist. restrs. and SS energy: 28.898 (S_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: -1454.142982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.142982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.001682 (E_RNA) where: Base-Base interactions energy: -1014.205 where: short stacking energy: -415.383 Base-Backbone interact. energy: -1.765 local terms energy: -472.032252 where: bonds (distance) C4'-P energy: -82.040 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -95.372 flat angles P-C4'-P energy: -61.640 tors. eta vs tors. theta energy: -150.731 Dist. restrs. and SS energy: 33.859 (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: 447 Temperature: 1.150000 Total energy: -1376.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.356687 (E_RNA) where: Base-Base interactions energy: -964.147 where: short stacking energy: -399.532 Base-Backbone interact. energy: -0.210 local terms energy: -456.000016 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -74.854 flat angles C4'-P-C4' energy: -95.824 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -139.016 Dist. restrs. and SS energy: 43.486 (S_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: 447 Temperature: 1.200000 Total energy: -1283.614445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.614445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.862535 (E_RNA) where: Base-Base interactions energy: -912.328 where: short stacking energy: -370.117 Base-Backbone interact. energy: 1.642 local terms energy: -409.176278 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -80.743 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -125.154 Dist. restrs. and SS energy: 36.248 (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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1300.738608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.738608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.219470 (E_RNA) where: Base-Base interactions energy: -917.823 where: short stacking energy: -385.320 Base-Backbone interact. energy: 0.129 local terms energy: -421.526293 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -89.878 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -138.166 Dist. restrs. and SS energy: 38.481 (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: 447 Temperature: 1.300000 Total energy: -1121.301068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.301068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.159883 (E_RNA) where: Base-Base interactions energy: -817.778 where: short stacking energy: -310.500 Base-Backbone interact. energy: -0.979 local terms energy: -349.403367 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -91.037 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -92.815 Dist. restrs. and SS energy: 46.859 (S_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: 447 Temperature: 1.350000 Total energy: -1091.196254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.196254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.223843 (E_RNA) where: Base-Base interactions energy: -795.294 where: short stacking energy: -318.617 Base-Backbone interact. energy: -0.416 local terms energy: -338.513214 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -76.204 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -93.631 Dist. restrs. and SS energy: 43.028 (S_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: 448 Temperature: 0.900000 Total energy: -1651.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.629432 (E_RNA) where: Base-Base interactions energy: -1153.325 where: short stacking energy: -484.331 Base-Backbone interact. energy: -0.585 local terms energy: -527.720261 where: bonds (distance) C4'-P energy: -101.343 bonds (distance) P-C4' energy: -89.919 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -70.118 tors. eta vs tors. theta energy: -162.083 Dist. restrs. and SS energy: 30.595 (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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1608.080032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.698509 (E_RNA) where: Base-Base interactions energy: -1143.709 where: short stacking energy: -482.561 Base-Backbone interact. energy: 0.665 local terms energy: -506.654327 where: bonds (distance) C4'-P energy: -87.519 bonds (distance) P-C4' energy: -81.511 flat angles C4'-P-C4' energy: -103.664 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: -160.741 Dist. restrs. and SS energy: 41.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1522.841277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.841277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.822935 (E_RNA) where: Base-Base interactions energy: -1090.668 where: short stacking energy: -451.034 Base-Backbone interact. energy: -1.013 local terms energy: -469.142186 where: bonds (distance) C4'-P energy: -71.022 bonds (distance) P-C4' energy: -90.676 flat angles C4'-P-C4' energy: -88.591 flat angles P-C4'-P energy: -68.934 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: 37.982 (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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1542.062702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.062702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.241987 (E_RNA) where: Base-Base interactions energy: -1077.070 where: short stacking energy: -437.726 Base-Backbone interact. energy: -2.610 local terms energy: -495.561849 where: bonds (distance) C4'-P energy: -90.819 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -104.690 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -149.222 Dist. restrs. and SS energy: 33.179 (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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1435.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.444162 (E_RNA) where: Base-Base interactions energy: -1009.843 where: short stacking energy: -432.648 Base-Backbone interact. energy: -0.791 local terms energy: -462.809998 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -99.209 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -144.749 Dist. restrs. and SS energy: 38.304 (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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1381.907695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.907695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.885970 (E_RNA) where: Base-Base interactions energy: -981.749 where: short stacking energy: -397.368 Base-Backbone interact. energy: -0.915 local terms energy: -451.221391 where: bonds (distance) C4'-P energy: -72.080 bonds (distance) P-C4' energy: -89.245 flat angles C4'-P-C4' energy: -95.765 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -130.963 Dist. restrs. and SS energy: 51.978 (S_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: 448 Temperature: 1.200000 Total energy: -1320.901223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.901223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.967692 (E_RNA) where: Base-Base interactions energy: -927.480 where: short stacking energy: -383.169 Base-Backbone interact. energy: -3.363 local terms energy: -427.124897 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -95.932 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -129.584 Dist. restrs. and SS energy: 37.066 (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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1297.697407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.697407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.609374 (E_RNA) where: Base-Base interactions energy: -918.418 where: short stacking energy: -372.460 Base-Backbone interact. energy: -1.191 local terms energy: -413.000646 where: bonds (distance) C4'-P energy: -88.842 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -130.647 Dist. restrs. and SS energy: 34.912 (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: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1105.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.110111 (E_RNA) where: Base-Base interactions energy: -780.704 where: short stacking energy: -352.020 Base-Backbone interact. energy: -1.163 local terms energy: -364.243093 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -81.223 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -109.384 Dist. restrs. and SS energy: 40.659 (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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1073.225323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.225323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.646377 (E_RNA) where: Base-Base interactions energy: -778.566 where: short stacking energy: -308.968 Base-Backbone interact. energy: 0.957 local terms energy: -339.036904 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -72.411 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: 43.421 (S_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: 449 Temperature: 0.900000 Total energy: -1627.422273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.527834 (E_RNA) where: Base-Base interactions energy: -1137.706 where: short stacking energy: -489.338 Base-Backbone interact. energy: -2.890 local terms energy: -515.932182 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -88.897 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -165.138 Dist. restrs. and SS energy: 29.106 (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: 449 Temperature: 0.950000 Total energy: -1627.327492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.634895 (E_RNA) where: Base-Base interactions energy: -1146.140 where: short stacking energy: -479.336 Base-Backbone interact. energy: -1.046 local terms energy: -522.448587 where: bonds (distance) C4'-P energy: -89.054 bonds (distance) P-C4' energy: -98.663 flat angles C4'-P-C4' energy: -103.314 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -159.990 Dist. restrs. and SS energy: 42.307 (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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1524.445247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.445247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.622643 (E_RNA) where: Base-Base interactions energy: -1078.424 where: short stacking energy: -470.401 Base-Backbone interact. energy: -1.122 local terms energy: -476.076653 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -105.112 flat angles P-C4'-P energy: -63.516 tors. eta vs tors. theta energy: -158.162 Dist. restrs. and SS energy: 31.177 (S_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: 449 Temperature: 1.050000 Total energy: -1476.317438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.317438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.108251 (E_RNA) where: Base-Base interactions energy: -1045.707 where: short stacking energy: -441.261 Base-Backbone interact. energy: 2.300 local terms energy: -471.701001 where: bonds (distance) C4'-P energy: -78.247 bonds (distance) P-C4' energy: -87.224 flat angles C4'-P-C4' energy: -98.329 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -145.864 Dist. restrs. and SS energy: 38.791 (S_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: 449 Temperature: 1.100000 Total energy: -1498.275307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.275307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.906489 (E_RNA) where: Base-Base interactions energy: -1049.126 where: short stacking energy: -457.668 Base-Backbone interact. energy: 1.671 local terms energy: -478.451887 where: bonds (distance) C4'-P energy: -92.584 bonds (distance) P-C4' energy: -73.753 flat angles C4'-P-C4' energy: -92.493 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -159.577 Dist. restrs. and SS energy: 27.631 (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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1366.787999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.787999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.503177 (E_RNA) where: Base-Base interactions energy: -947.063 where: short stacking energy: -392.232 Base-Backbone interact. energy: 0.649 local terms energy: -467.088556 where: bonds (distance) C4'-P energy: -85.964 bonds (distance) P-C4' energy: -89.178 flat angles C4'-P-C4' energy: -95.235 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -132.532 Dist. restrs. and SS energy: 46.715 (S_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: 449 Temperature: 1.200000 Total energy: -1315.955641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.955641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.754021 (E_RNA) where: Base-Base interactions energy: -934.769 where: short stacking energy: -385.392 Base-Backbone interact. energy: 0.014 local terms energy: -424.998838 where: bonds (distance) C4'-P energy: -91.375 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -80.523 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -122.960 Dist. restrs. and SS energy: 43.798 (S_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: 449 Temperature: 1.250000 Total energy: -1299.376410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.376410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.321202 (E_RNA) where: Base-Base interactions energy: -918.580 where: short stacking energy: -386.925 Base-Backbone interact. energy: -0.551 local terms energy: -418.190698 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -135.531 Dist. restrs. and SS energy: 37.945 (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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1168.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.284452 (E_RNA) where: Base-Base interactions energy: -827.729 where: short stacking energy: -351.808 Base-Backbone interact. energy: -2.867 local terms energy: -387.688885 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -81.589 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 49.644 (S_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: -1065.859370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.859370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.518469 (E_RNA) where: Base-Base interactions energy: -776.437 where: short stacking energy: -314.445 Base-Backbone interact. energy: -2.164 local terms energy: -350.917086 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -103.634 Dist. restrs. and SS energy: 63.659 (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: 450 Temperature: 0.900000 Total energy: -1630.992534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.992534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.172399 (E_RNA) where: Base-Base interactions energy: -1147.051 where: short stacking energy: -477.195 Base-Backbone interact. energy: 0.486 local terms energy: -520.607531 where: bonds (distance) C4'-P energy: -85.373 bonds (distance) P-C4' energy: -87.212 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -77.665 tors. eta vs tors. theta energy: -158.372 Dist. restrs. and SS energy: 36.180 (S_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: 450 Temperature: 0.950000 Total energy: -1623.803677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.750724 (E_RNA) where: Base-Base interactions energy: -1162.556 where: short stacking energy: -482.889 Base-Backbone interact. energy: 0.613 local terms energy: -507.808453 where: bonds (distance) C4'-P energy: -87.047 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -105.743 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -161.159 Dist. restrs. and SS energy: 45.947 (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: 450 Temperature: 1.000000 Total energy: -1536.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.183672 (E_RNA) where: Base-Base interactions energy: -1070.940 where: short stacking energy: -460.950 Base-Backbone interact. energy: -0.580 local terms energy: -499.664227 where: bonds (distance) C4'-P energy: -89.242 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -94.213 flat angles P-C4'-P energy: -71.550 tors. eta vs tors. theta energy: -155.107 Dist. restrs. and SS energy: 34.465 (S_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: 450 Temperature: 1.050000 Total energy: -1472.463223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.463223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.776317 (E_RNA) where: Base-Base interactions energy: -1044.834 where: short stacking energy: -421.893 Base-Backbone interact. energy: -1.486 local terms energy: -459.456136 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -91.736 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -142.308 Dist. restrs. and SS energy: 33.313 (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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1495.084873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.084873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.614428 (E_RNA) where: Base-Base interactions energy: -1048.570 where: short stacking energy: -441.923 Base-Backbone interact. energy: 0.292 local terms energy: -480.336876 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -69.189 flat angles C4'-P-C4' energy: -104.910 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -152.905 Dist. restrs. and SS energy: 33.530 (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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1352.697798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.697798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.760272 (E_RNA) where: Base-Base interactions energy: -955.471 where: short stacking energy: -391.576 Base-Backbone interact. energy: -1.495 local terms energy: -444.794906 where: bonds (distance) C4'-P energy: -84.905 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -136.675 Dist. restrs. and SS energy: 49.062 (S_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: 450 Temperature: 1.200000 Total energy: -1296.661596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.661596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.055299 (E_RNA) where: Base-Base interactions energy: -907.476 where: short stacking energy: -370.746 Base-Backbone interact. energy: 1.181 local terms energy: -425.759950 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -78.691 flat angles C4'-P-C4' energy: -94.020 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -137.812 Dist. restrs. and SS energy: 35.394 (S_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: 450 Temperature: 1.250000 Total energy: -1299.596974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.596974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.943574 (E_RNA) where: Base-Base interactions energy: -919.643 where: short stacking energy: -387.355 Base-Backbone interact. energy: -1.558 local terms energy: -415.741772 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -73.108 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -58.711 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 37.347 (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: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1147.550094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.550094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.602691 (E_RNA) where: Base-Base interactions energy: -825.285 where: short stacking energy: -333.467 Base-Backbone interact. energy: -0.954 local terms energy: -363.364338 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 42.053 (S_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: 450 Temperature: 1.350000 Total energy: -1084.128673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.128673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.896205 (E_RNA) where: Base-Base interactions energy: -776.300 where: short stacking energy: -316.341 Base-Backbone interact. energy: 2.663 local terms energy: -369.259311 where: bonds (distance) C4'-P energy: -67.313 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -80.936 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: 58.768 (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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1643.254883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.254883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.812355 (E_RNA) where: Base-Base interactions energy: -1146.661 where: short stacking energy: -489.774 Base-Backbone interact. energy: -1.315 local terms energy: -528.836913 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -108.917 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 33.557 (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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1612.580342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.580342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.228096 (E_RNA) where: Base-Base interactions energy: -1147.685 where: short stacking energy: -487.336 Base-Backbone interact. energy: -1.445 local terms energy: -504.098552 where: bonds (distance) C4'-P energy: -85.845 bonds (distance) P-C4' energy: -84.630 flat angles C4'-P-C4' energy: -97.950 flat angles P-C4'-P energy: -72.611 tors. eta vs tors. theta energy: -163.063 Dist. restrs. and SS energy: 40.648 (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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1550.242058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.242058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.503978 (E_RNA) where: Base-Base interactions energy: -1091.671 where: short stacking energy: -463.121 Base-Backbone interact. energy: -1.351 local terms energy: -491.482186 where: bonds (distance) C4'-P energy: -77.361 bonds (distance) P-C4' energy: -77.380 flat angles C4'-P-C4' energy: -113.499 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -157.052 Dist. restrs. and SS energy: 34.262 (S_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: -1475.437389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.437389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.047051 (E_RNA) where: Base-Base interactions energy: -1045.783 where: short stacking energy: -455.942 Base-Backbone interact. energy: -0.862 local terms energy: -466.402094 where: bonds (distance) C4'-P energy: -78.642 bonds (distance) P-C4' energy: -89.156 flat angles C4'-P-C4' energy: -93.211 flat angles P-C4'-P energy: -58.524 tors. eta vs tors. theta energy: -146.869 Dist. restrs. and SS energy: 37.610 (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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1450.515034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.515034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.592546 (E_RNA) where: Base-Base interactions energy: -1019.269 where: short stacking energy: -424.846 Base-Backbone interact. energy: 0.579 local terms energy: -461.902354 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -89.825 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -149.123 Dist. restrs. and SS energy: 30.078 (S_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: 451 Temperature: 1.150000 Total energy: -1325.133196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.133196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.582756 (E_RNA) where: Base-Base interactions energy: -931.827 where: short stacking energy: -383.743 Base-Backbone interact. energy: -1.121 local terms energy: -425.634863 where: bonds (distance) C4'-P energy: -79.570 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -101.148 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: 33.450 (S_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: -1293.165197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.165197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.074654 (E_RNA) where: Base-Base interactions energy: -899.575 where: short stacking energy: -392.289 Base-Backbone interact. energy: -2.198 local terms energy: -436.302477 where: bonds (distance) C4'-P energy: -80.022 bonds (distance) P-C4' energy: -87.784 flat angles C4'-P-C4' energy: -85.902 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -125.728 Dist. restrs. and SS energy: 44.909 (S_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: 451 Temperature: 1.250000 Total energy: -1273.244248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.244248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.312231 (E_RNA) where: Base-Base interactions energy: -905.782 where: short stacking energy: -348.634 Base-Backbone interact. energy: 0.430 local terms energy: -401.960201 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -71.563 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -128.373 Dist. restrs. and SS energy: 34.068 (S_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: 451 Temperature: 1.300000 Total energy: -1143.668222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.668222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.733784 (E_RNA) where: Base-Base interactions energy: -801.246 where: short stacking energy: -338.374 Base-Backbone interact. energy: 2.161 local terms energy: -393.648609 where: bonds (distance) C4'-P energy: -75.242 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -107.309 Dist. restrs. and SS energy: 49.066 (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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1057.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.236170 (E_RNA) where: Base-Base interactions energy: -762.265 where: short stacking energy: -321.298 Base-Backbone interact. energy: 3.239 local terms energy: -351.209853 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -106.528 Dist. restrs. and SS energy: 52.822 (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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1626.544619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.544619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.424823 (E_RNA) where: Base-Base interactions energy: -1139.936 where: short stacking energy: -466.403 Base-Backbone interact. energy: -1.132 local terms energy: -516.356361 where: bonds (distance) C4'-P energy: -93.097 bonds (distance) P-C4' energy: -95.288 flat angles C4'-P-C4' energy: -110.056 flat angles P-C4'-P energy: -63.597 tors. eta vs tors. theta energy: -154.318 Dist. restrs. and SS energy: 30.880 (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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1621.052307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.052307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.086155 (E_RNA) where: Base-Base interactions energy: -1130.483 where: short stacking energy: -481.059 Base-Backbone interact. energy: -0.392 local terms energy: -534.210755 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -98.483 flat angles C4'-P-C4' energy: -105.532 flat angles P-C4'-P energy: -78.677 tors. eta vs tors. theta energy: -156.496 Dist. restrs. and SS energy: 44.034 (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: 452 Temperature: 1.000000 Total energy: -1503.692272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.692272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.295835 (E_RNA) where: Base-Base interactions energy: -1036.188 where: short stacking energy: -447.995 Base-Backbone interact. energy: -1.609 local terms energy: -501.498618 where: bonds (distance) C4'-P energy: -92.641 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -101.354 flat angles P-C4'-P energy: -67.012 tors. eta vs tors. theta energy: -150.757 Dist. restrs. and SS energy: 35.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1512.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.237882 (E_RNA) where: Base-Base interactions energy: -1078.016 where: short stacking energy: -453.094 Base-Backbone interact. energy: -1.199 local terms energy: -463.022678 where: bonds (distance) C4'-P energy: -82.992 bonds (distance) P-C4' energy: -74.569 flat angles C4'-P-C4' energy: -99.991 flat angles P-C4'-P energy: -53.999 tors. eta vs tors. theta energy: -151.472 Dist. restrs. and SS energy: 30.051 (S_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: 452 Temperature: 1.100000 Total energy: -1478.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.425493 (E_RNA) where: Base-Base interactions energy: -1033.994 where: short stacking energy: -421.778 Base-Backbone interact. energy: -0.173 local terms energy: -475.258162 where: bonds (distance) C4'-P energy: -81.299 bonds (distance) P-C4' energy: -81.353 flat angles C4'-P-C4' energy: -95.297 flat angles P-C4'-P energy: -72.440 tors. eta vs tors. theta energy: -144.869 Dist. restrs. and SS energy: 30.963 (S_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: 452 Temperature: 1.150000 Total energy: -1380.088652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.088652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.133025 (E_RNA) where: Base-Base interactions energy: -970.901 where: short stacking energy: -397.647 Base-Backbone interact. energy: -0.144 local terms energy: -449.087345 where: bonds (distance) C4'-P energy: -70.783 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -62.443 tors. eta vs tors. theta energy: -136.668 Dist. restrs. and SS energy: 40.044 (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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1303.926205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.926205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.623023 (E_RNA) where: Base-Base interactions energy: -908.507 where: short stacking energy: -380.623 Base-Backbone interact. energy: 0.552 local terms energy: -432.668218 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -87.871 flat angles C4'-P-C4' energy: -88.621 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -129.529 Dist. restrs. and SS energy: 36.697 (S_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: 452 Temperature: 1.250000 Total energy: -1235.964269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.964269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.609731 (E_RNA) where: Base-Base interactions energy: -869.325 where: short stacking energy: -365.609 Base-Backbone interact. energy: 1.216 local terms energy: -413.500372 where: bonds (distance) C4'-P energy: -77.152 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -65.291 tors. eta vs tors. theta energy: -127.110 Dist. restrs. and SS energy: 45.645 (S_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: 452 Temperature: 1.300000 Total energy: -1153.602653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.602653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.385200 (E_RNA) where: Base-Base interactions energy: -823.467 where: short stacking energy: -324.842 Base-Backbone interact. energy: 3.267 local terms energy: -377.185113 where: bonds (distance) C4'-P energy: -69.288 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -111.462 Dist. restrs. and SS energy: 43.783 (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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1037.690659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.690659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.080979 (E_RNA) where: Base-Base interactions energy: -746.341 where: short stacking energy: -330.264 Base-Backbone interact. energy: 0.436 local terms energy: -345.175436 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -81.807 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: 53.390 (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: 453 Temperature: 0.900000 Total energy: -1635.870766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.870766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.795341 (E_RNA) where: Base-Base interactions energy: -1146.797 where: short stacking energy: -478.815 Base-Backbone interact. energy: -1.031 local terms energy: -518.967319 where: bonds (distance) C4'-P energy: -85.465 bonds (distance) P-C4' energy: -95.553 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -75.933 tors. eta vs tors. theta energy: -156.255 Dist. restrs. and SS energy: 30.925 (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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1609.104083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.104083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.375480 (E_RNA) where: Base-Base interactions energy: -1135.024 where: short stacking energy: -490.850 Base-Backbone interact. energy: -1.100 local terms energy: -512.251574 where: bonds (distance) C4'-P energy: -79.414 bonds (distance) P-C4' energy: -84.955 flat angles C4'-P-C4' energy: -106.616 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -165.399 Dist. restrs. and SS energy: 39.271 (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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1527.973987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.973987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.475326 (E_RNA) where: Base-Base interactions energy: -1069.134 where: short stacking energy: -448.607 Base-Backbone interact. energy: -0.295 local terms energy: -492.046412 where: bonds (distance) C4'-P energy: -81.014 bonds (distance) P-C4' energy: -96.490 flat angles C4'-P-C4' energy: -93.335 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -152.365 Dist. restrs. and SS energy: 33.501 (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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1519.963839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.963839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.815102 (E_RNA) where: Base-Base interactions energy: -1066.665 where: short stacking energy: -477.923 Base-Backbone interact. energy: 0.107 local terms energy: -482.257456 where: bonds (distance) C4'-P energy: -80.622 bonds (distance) P-C4' energy: -78.891 flat angles C4'-P-C4' energy: -106.659 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -158.089 Dist. restrs. and SS energy: 28.851 (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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1495.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.013790 (E_RNA) where: Base-Base interactions energy: -1047.046 where: short stacking energy: -450.239 Base-Backbone interact. energy: 0.889 local terms energy: -483.857199 where: bonds (distance) C4'-P energy: -79.534 bonds (distance) P-C4' energy: -89.039 flat angles C4'-P-C4' energy: -99.812 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -155.222 Dist. restrs. and SS energy: 34.491 (S_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: 453 Temperature: 1.150000 Total energy: -1362.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.617690 (E_RNA) where: Base-Base interactions energy: -955.396 where: short stacking energy: -394.202 Base-Backbone interact. energy: -1.233 local terms energy: -442.988207 where: bonds (distance) C4'-P energy: -69.739 bonds (distance) P-C4' energy: -85.817 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -136.972 Dist. restrs. and SS energy: 37.495 (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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1296.922736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.922736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.275940 (E_RNA) where: Base-Base interactions energy: -911.521 where: short stacking energy: -376.594 Base-Backbone interact. energy: 2.321 local terms energy: -426.075958 where: bonds (distance) C4'-P energy: -83.635 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -127.720 Dist. restrs. and SS energy: 38.353 (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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1273.267511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.267511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.691034 (E_RNA) where: Base-Base interactions energy: -882.626 where: short stacking energy: -361.188 Base-Backbone interact. energy: -3.403 local terms energy: -429.662060 where: bonds (distance) C4'-P energy: -90.187 bonds (distance) P-C4' energy: -83.671 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -126.436 Dist. restrs. and SS energy: 42.424 (S_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: 453 Temperature: 1.300000 Total energy: -1116.068652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.068652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.636672 (E_RNA) where: Base-Base interactions energy: -783.633 where: short stacking energy: -337.177 Base-Backbone interact. energy: -0.655 local terms energy: -375.349051 where: bonds (distance) C4'-P energy: -67.103 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -106.580 Dist. restrs. and SS energy: 43.568 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1007.383788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.383788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.617014 (E_RNA) where: Base-Base interactions energy: -701.561 where: short stacking energy: -287.339 Base-Backbone interact. energy: 1.079 local terms energy: -364.134666 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -81.628 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 57.233 (S_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: -1634.119937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.119937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.825040 (E_RNA) where: Base-Base interactions energy: -1167.681 where: short stacking energy: -490.248 Base-Backbone interact. energy: -0.474 local terms energy: -496.670245 where: bonds (distance) C4'-P energy: -78.657 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -106.013 flat angles P-C4'-P energy: -69.717 tors. eta vs tors. theta energy: -158.212 Dist. restrs. and SS energy: 30.705 (S_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: -1609.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.277598 (E_RNA) where: Base-Base interactions energy: -1140.231 where: short stacking energy: -487.703 Base-Backbone interact. energy: 0.407 local terms energy: -508.453167 where: bonds (distance) C4'-P energy: -84.710 bonds (distance) P-C4' energy: -84.560 flat angles C4'-P-C4' energy: -107.497 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -163.949 Dist. restrs. and SS energy: 38.690 (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: 454 Temperature: 1.000000 Total energy: -1511.217454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.217454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.161014 (E_RNA) where: Base-Base interactions energy: -1070.829 where: short stacking energy: -426.148 Base-Backbone interact. energy: 1.444 local terms energy: -472.775993 where: bonds (distance) C4'-P energy: -84.807 bonds (distance) P-C4' energy: -79.109 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -150.343 Dist. restrs. and SS energy: 30.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1482.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.382506 (E_RNA) where: Base-Base interactions energy: -1031.977 where: short stacking energy: -439.480 Base-Backbone interact. energy: -1.490 local terms energy: -475.915948 where: bonds (distance) C4'-P energy: -83.853 bonds (distance) P-C4' energy: -80.737 flat angles C4'-P-C4' energy: -97.133 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -150.648 Dist. restrs. and SS energy: 26.805 (S_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: 454 Temperature: 1.100000 Total energy: -1482.239912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.239912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.516882 (E_RNA) where: Base-Base interactions energy: -1043.877 where: short stacking energy: -444.304 Base-Backbone interact. energy: 0.719 local terms energy: -474.359147 where: bonds (distance) C4'-P energy: -82.944 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -94.174 flat angles P-C4'-P energy: -69.827 tors. eta vs tors. theta energy: -146.690 Dist. restrs. and SS energy: 35.277 (S_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: 454 Temperature: 1.150000 Total energy: -1357.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.787685 (E_RNA) where: Base-Base interactions energy: -956.276 where: short stacking energy: -415.502 Base-Backbone interact. energy: 0.400 local terms energy: -452.912162 where: bonds (distance) C4'-P energy: -86.336 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -144.563 Dist. restrs. and SS energy: 51.340 (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: 454 Temperature: 1.200000 Total energy: -1311.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.686938 (E_RNA) where: Base-Base interactions energy: -919.794 where: short stacking energy: -382.586 Base-Backbone interact. energy: 1.746 local terms energy: -429.639020 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -69.725 flat angles C4'-P-C4' energy: -95.162 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -135.184 Dist. restrs. and SS energy: 35.696 (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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1243.785746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.785746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.631492 (E_RNA) where: Base-Base interactions energy: -894.516 where: short stacking energy: -352.057 Base-Backbone interact. energy: 1.698 local terms energy: -387.813023 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -82.490 flat angles C4'-P-C4' energy: -87.224 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -116.191 Dist. restrs. and SS energy: 36.846 (S_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: 454 Temperature: 1.300000 Total energy: -1155.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.226069 (E_RNA) where: Base-Base interactions energy: -832.928 where: short stacking energy: -342.556 Base-Backbone interact. energy: -0.887 local terms energy: -365.410755 where: bonds (distance) C4'-P energy: -71.829 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -83.375 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -111.441 Dist. restrs. and SS energy: 43.903 (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: 454 Temperature: 1.350000 Total energy: -1010.721558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.721558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.966768 (E_RNA) where: Base-Base interactions energy: -711.966 where: short stacking energy: -299.317 Base-Backbone interact. energy: -0.834 local terms energy: -351.167350 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: 53.245 (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: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1631.059033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.059033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.760947 (E_RNA) where: Base-Base interactions energy: -1142.698 where: short stacking energy: -480.198 Base-Backbone interact. energy: -0.879 local terms energy: -514.184530 where: bonds (distance) C4'-P energy: -97.566 bonds (distance) P-C4' energy: -90.252 flat angles C4'-P-C4' energy: -94.119 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -161.830 Dist. restrs. and SS energy: 26.702 (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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1618.557720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.557720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.095486 (E_RNA) where: Base-Base interactions energy: -1153.903 where: short stacking energy: -493.760 Base-Backbone interact. energy: -0.095 local terms energy: -504.097940 where: bonds (distance) C4'-P energy: -84.181 bonds (distance) P-C4' energy: -90.921 flat angles C4'-P-C4' energy: -98.736 flat angles P-C4'-P energy: -64.127 tors. eta vs tors. theta energy: -166.133 Dist. restrs. and SS energy: 39.538 (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: 455 Temperature: 1.000000 Total energy: -1508.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.491985 (E_RNA) where: Base-Base interactions energy: -1049.918 where: short stacking energy: -439.549 Base-Backbone interact. energy: -3.637 local terms energy: -488.936789 where: bonds (distance) C4'-P energy: -92.512 bonds (distance) P-C4' energy: -79.322 flat angles C4'-P-C4' energy: -94.567 flat angles P-C4'-P energy: -73.226 tors. eta vs tors. theta energy: -149.310 Dist. restrs. and SS energy: 34.473 (S_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: 455 Temperature: 1.050000 Total energy: -1509.564883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.564883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.311334 (E_RNA) where: Base-Base interactions energy: -1042.009 where: short stacking energy: -455.300 Base-Backbone interact. energy: 1.437 local terms energy: -503.739334 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -100.089 flat angles C4'-P-C4' energy: -101.993 flat angles P-C4'-P energy: -69.409 tors. eta vs tors. theta energy: -153.865 Dist. restrs. and SS energy: 34.746 (S_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: 455 Temperature: 1.100000 Total energy: -1454.710729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.710729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.017059 (E_RNA) where: Base-Base interactions energy: -1015.990 where: short stacking energy: -434.128 Base-Backbone interact. energy: 0.239 local terms energy: -467.265991 where: bonds (distance) C4'-P energy: -73.920 bonds (distance) P-C4' energy: -74.545 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -152.084 Dist. restrs. and SS energy: 28.306 (S_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: -1369.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.141542 (E_RNA) where: Base-Base interactions energy: -958.860 where: short stacking energy: -403.993 Base-Backbone interact. energy: -0.985 local terms energy: -451.296837 where: bonds (distance) C4'-P energy: -83.995 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -94.322 flat angles P-C4'-P energy: -62.943 tors. eta vs tors. theta energy: -136.585 Dist. restrs. and SS energy: 41.811 (S_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: 455 Temperature: 1.200000 Total energy: -1295.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.435339 (E_RNA) where: Base-Base interactions energy: -908.804 where: short stacking energy: -377.391 Base-Backbone interact. energy: 0.857 local terms energy: -414.487880 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -79.826 flat angles C4'-P-C4' energy: -85.821 flat angles P-C4'-P energy: -59.041 tors. eta vs tors. theta energy: -131.784 Dist. restrs. and SS energy: 27.029 (S_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: 455 Temperature: 1.250000 Total energy: -1241.867449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.867449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.813090 (E_RNA) where: Base-Base interactions energy: -887.108 where: short stacking energy: -368.332 Base-Backbone interact. energy: 1.356 local terms energy: -397.061586 where: bonds (distance) C4'-P energy: -67.545 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -127.367 Dist. restrs. and SS energy: 40.946 (S_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: 455 Temperature: 1.300000 Total energy: -1166.461974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.461974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.303093 (E_RNA) where: Base-Base interactions energy: -825.865 where: short stacking energy: -349.755 Base-Backbone interact. energy: 1.724 local terms energy: -379.162549 where: bonds (distance) C4'-P energy: -74.148 bonds (distance) P-C4' energy: -76.625 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -112.064 Dist. restrs. and SS energy: 36.841 (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: 455 Temperature: 1.350000 Total energy: -977.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.759252 (E_RNA) where: Base-Base interactions energy: -683.572 where: short stacking energy: -284.579 Base-Backbone interact. energy: -0.202 local terms energy: -350.984808 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -90.281 Dist. restrs. and SS energy: 56.890 (S_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: -1633.065107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.065107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.613138 (E_RNA) where: Base-Base interactions energy: -1148.386 where: short stacking energy: -497.938 Base-Backbone interact. energy: -1.290 local terms energy: -513.937236 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -97.533 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -161.412 Dist. restrs. and SS energy: 30.548 (S_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: -1608.452253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.452253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.105966 (E_RNA) where: Base-Base interactions energy: -1137.434 where: short stacking energy: -493.517 Base-Backbone interact. energy: -2.173 local terms energy: -512.499384 where: bonds (distance) C4'-P energy: -85.110 bonds (distance) P-C4' energy: -89.964 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -167.526 Dist. restrs. and SS energy: 43.654 (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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1545.486607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.486607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.379913 (E_RNA) where: Base-Base interactions energy: -1085.730 where: short stacking energy: -452.806 Base-Backbone interact. energy: -1.268 local terms energy: -493.381409 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -86.690 flat angles C4'-P-C4' energy: -100.527 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -150.916 Dist. restrs. and SS energy: 34.893 (S_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: 456 Temperature: 1.050000 Total energy: -1456.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.467279 (E_RNA) where: Base-Base interactions energy: -1035.409 where: short stacking energy: -415.008 Base-Backbone interact. energy: -0.165 local terms energy: -453.893148 where: bonds (distance) C4'-P energy: -77.305 bonds (distance) P-C4' energy: -88.593 flat angles C4'-P-C4' energy: -90.796 flat angles P-C4'-P energy: -54.612 tors. eta vs tors. theta energy: -142.587 Dist. restrs. and SS energy: 33.029 (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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1474.217899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.217899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.067082 (E_RNA) where: Base-Base interactions energy: -1034.136 where: short stacking energy: -446.012 Base-Backbone interact. energy: -2.137 local terms energy: -468.794016 where: bonds (distance) C4'-P energy: -82.915 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -152.142 Dist. restrs. and SS energy: 30.849 (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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1388.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.431790 (E_RNA) where: Base-Base interactions energy: -992.117 where: short stacking energy: -399.249 Base-Backbone interact. energy: -1.693 local terms energy: -438.622170 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -89.215 flat angles P-C4'-P energy: -67.143 tors. eta vs tors. theta energy: -136.230 Dist. restrs. and SS energy: 44.117 (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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1341.448611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.129345 (E_RNA) where: Base-Base interactions energy: -937.683 where: short stacking energy: -398.315 Base-Backbone interact. energy: -1.420 local terms energy: -432.025704 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -89.510 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -135.330 Dist. restrs. and SS energy: 29.681 (S_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: 456 Temperature: 1.250000 Total energy: -1289.711030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.711030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.696165 (E_RNA) where: Base-Base interactions energy: -933.672 where: short stacking energy: -383.563 Base-Backbone interact. energy: -1.351 local terms energy: -387.672704 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -76.604 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -130.357 Dist. restrs. and SS energy: 32.985 (S_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: 456 Temperature: 1.300000 Total energy: -1129.781138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.156009 (E_RNA) where: Base-Base interactions energy: -825.975 where: short stacking energy: -339.695 Base-Backbone interact. energy: -2.744 local terms energy: -350.437206 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -75.804 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -110.490 Dist. restrs. and SS energy: 49.375 (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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1018.046962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.046962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.746155 (E_RNA) where: Base-Base interactions energy: -733.278 where: short stacking energy: -288.349 Base-Backbone interact. energy: 2.059 local terms energy: -332.526578 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -75.516 Dist. restrs. and SS energy: 45.699 (S_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: -1624.407215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.407215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.665783 (E_RNA) where: Base-Base interactions energy: -1134.794 where: short stacking energy: -479.143 Base-Backbone interact. energy: -2.753 local terms energy: -519.119092 where: bonds (distance) C4'-P energy: -89.344 bonds (distance) P-C4' energy: -91.509 flat angles C4'-P-C4' energy: -96.634 flat angles P-C4'-P energy: -78.366 tors. eta vs tors. theta energy: -163.266 Dist. restrs. and SS energy: 32.259 (S_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: -1619.652241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.652241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.844900 (E_RNA) where: Base-Base interactions energy: -1144.845 where: short stacking energy: -478.722 Base-Backbone interact. energy: -2.546 local terms energy: -517.453108 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -93.699 flat angles C4'-P-C4' energy: -107.833 flat angles P-C4'-P energy: -70.267 tors. eta vs tors. theta energy: -166.645 Dist. restrs. and SS energy: 45.193 (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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1559.681377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.681377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.628855 (E_RNA) where: Base-Base interactions energy: -1121.037 where: short stacking energy: -480.949 Base-Backbone interact. energy: 0.169 local terms energy: -473.761087 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -104.548 flat angles P-C4'-P energy: -67.782 tors. eta vs tors. theta energy: -156.402 Dist. restrs. and SS energy: 34.947 (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: 457 Temperature: 1.050000 Total energy: -1489.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.232399 (E_RNA) where: Base-Base interactions energy: -1037.593 where: short stacking energy: -446.435 Base-Backbone interact. energy: 0.454 local terms energy: -489.093569 where: bonds (distance) C4'-P energy: -81.601 bonds (distance) P-C4' energy: -97.334 flat angles C4'-P-C4' energy: -99.232 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -148.383 Dist. restrs. and SS energy: 36.998 (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: 457 Temperature: 1.100000 Total energy: -1442.094116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.094116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.501455 (E_RNA) where: Base-Base interactions energy: -1012.554 where: short stacking energy: -446.660 Base-Backbone interact. energy: -1.234 local terms energy: -461.713771 where: bonds (distance) C4'-P energy: -77.291 bonds (distance) P-C4' energy: -81.954 flat angles C4'-P-C4' energy: -101.179 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -148.547 Dist. restrs. and SS energy: 33.407 (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: 457 Temperature: 1.150000 Total energy: -1381.701830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.701830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.129312 (E_RNA) where: Base-Base interactions energy: -959.719 where: short stacking energy: -396.594 Base-Backbone interact. energy: -1.477 local terms energy: -452.933152 where: bonds (distance) C4'-P energy: -82.355 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -92.001 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -140.986 Dist. restrs. and SS energy: 32.427 (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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1318.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.811848 (E_RNA) where: Base-Base interactions energy: -940.905 where: short stacking energy: -401.419 Base-Backbone interact. energy: 3.093 local terms energy: -416.000263 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -81.659 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -118.092 Dist. restrs. and SS energy: 35.301 (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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1224.613667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.613667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.358092 (E_RNA) where: Base-Base interactions energy: -834.437 where: short stacking energy: -358.989 Base-Backbone interact. energy: 0.841 local terms energy: -425.761886 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -88.644 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -131.047 Dist. restrs. and SS energy: 34.744 (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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1135.366098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.774260 (E_RNA) where: Base-Base interactions energy: -804.527 where: short stacking energy: -325.949 Base-Backbone interact. energy: 0.411 local terms energy: -372.657736 where: bonds (distance) C4'-P energy: -67.700 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -54.597 tors. eta vs tors. theta energy: -111.114 Dist. restrs. and SS energy: 41.408 (S_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: -982.023387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.023387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.401633 (E_RNA) where: Base-Base interactions energy: -725.974 where: short stacking energy: -296.406 Base-Backbone interact. energy: 2.036 local terms energy: -307.463271 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 49.378 (S_DIST_RNA) chem. 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: -1637.333098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.333098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.317173 (E_RNA) where: Base-Base interactions energy: -1160.396 where: short stacking energy: -499.210 Base-Backbone interact. energy: -2.180 local terms energy: -515.740681 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -77.543 flat angles C4'-P-C4' energy: -108.543 flat angles P-C4'-P energy: -70.955 tors. eta vs tors. theta energy: -165.593 Dist. restrs. and SS energy: 40.984 (S_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: -1598.429797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.429797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.466336 (E_RNA) where: Base-Base interactions energy: -1131.207 where: short stacking energy: -479.606 Base-Backbone interact. energy: -1.202 local terms energy: -496.057386 where: bonds (distance) C4'-P energy: -79.058 bonds (distance) P-C4' energy: -80.965 flat angles C4'-P-C4' energy: -103.735 flat angles P-C4'-P energy: -72.726 tors. eta vs tors. theta energy: -159.573 Dist. restrs. and SS energy: 30.037 (S_DIST_RNA) chem. 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: -1508.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.826797 (E_RNA) where: Base-Base interactions energy: -1058.766 where: short stacking energy: -447.766 Base-Backbone interact. energy: -1.641 local terms energy: -480.419748 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -86.228 flat angles C4'-P-C4' energy: -104.187 flat angles P-C4'-P energy: -67.098 tors. eta vs tors. theta energy: -152.728 Dist. restrs. and SS energy: 32.306 (S_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: 458 Temperature: 1.050000 Total energy: -1517.623567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.623567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.100176 (E_RNA) where: Base-Base interactions energy: -1074.714 where: short stacking energy: -477.237 Base-Backbone interact. energy: -0.092 local terms energy: -474.294215 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -79.532 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -62.908 tors. eta vs tors. theta energy: -161.454 Dist. restrs. and SS energy: 31.477 (S_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: 458 Temperature: 1.100000 Total energy: -1435.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.174798 (E_RNA) where: Base-Base interactions energy: -1015.969 where: short stacking energy: -432.076 Base-Backbone interact. energy: -0.656 local terms energy: -452.549515 where: bonds (distance) C4'-P energy: -67.477 bonds (distance) P-C4' energy: -89.516 flat angles C4'-P-C4' energy: -98.221 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -138.556 Dist. restrs. and SS energy: 33.410 (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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1368.548572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.548572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.812832 (E_RNA) where: Base-Base interactions energy: -957.341 where: short stacking energy: -385.916 Base-Backbone interact. energy: -1.668 local terms energy: -441.803550 where: bonds (distance) C4'-P energy: -71.838 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -66.030 tors. eta vs tors. theta energy: -133.556 Dist. restrs. and SS energy: 32.264 (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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1288.363521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.363521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.804725 (E_RNA) where: Base-Base interactions energy: -923.746 where: short stacking energy: -394.682 Base-Backbone interact. energy: -0.921 local terms energy: -405.138026 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -127.806 Dist. restrs. and SS energy: 41.441 (S_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: 458 Temperature: 1.250000 Total energy: -1230.158642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.226384 (E_RNA) where: Base-Base interactions energy: -846.391 where: short stacking energy: -363.813 Base-Backbone interact. energy: 1.614 local terms energy: -425.448568 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -81.679 flat angles C4'-P-C4' energy: -84.605 flat angles P-C4'-P energy: -51.467 tors. eta vs tors. theta energy: -127.787 Dist. restrs. and SS energy: 40.068 (S_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: 458 Temperature: 1.300000 Total energy: -1169.268426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.268426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.094902 (E_RNA) where: Base-Base interactions energy: -849.680 where: short stacking energy: -343.570 Base-Backbone interact. energy: -1.954 local terms energy: -366.461470 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -99.524 Dist. restrs. and SS energy: 48.826 (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: 458 Temperature: 1.350000 Total energy: -990.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.441921 (E_RNA) where: Base-Base interactions energy: -707.190 where: short stacking energy: -299.733 Base-Backbone interact. energy: 1.747 local terms energy: -332.998992 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: 48.411 (S_DIST_RNA) chem. 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: -1654.249948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.884500 (E_RNA) where: Base-Base interactions energy: -1167.936 where: short stacking energy: -488.758 Base-Backbone interact. energy: -4.513 local terms energy: -521.435527 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -86.261 flat angles C4'-P-C4' energy: -109.694 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -162.722 Dist. restrs. and SS energy: 39.635 (S_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: -1601.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.848524 (E_RNA) where: Base-Base interactions energy: -1103.460 where: short stacking energy: -469.629 Base-Backbone interact. energy: -1.803 local terms energy: -527.584843 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -94.236 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -78.990 tors. eta vs tors. theta energy: -162.520 Dist. restrs. and SS energy: 31.796 (S_DIST_RNA) chem. 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: -1538.168156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.168156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.215378 (E_RNA) where: Base-Base interactions energy: -1092.234 where: short stacking energy: -468.122 Base-Backbone interact. energy: -1.010 local terms energy: -471.971917 where: bonds (distance) C4'-P energy: -87.103 bonds (distance) P-C4' energy: -98.770 flat angles C4'-P-C4' energy: -87.386 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -148.835 Dist. restrs. and SS energy: 27.047 (S_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: 459 Temperature: 1.050000 Total energy: -1511.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.265069 (E_RNA) where: Base-Base interactions energy: -1074.654 where: short stacking energy: -459.003 Base-Backbone interact. energy: -2.089 local terms energy: -463.522109 where: bonds (distance) C4'-P energy: -76.659 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -99.210 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -154.838 Dist. restrs. and SS energy: 28.406 (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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1411.581468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.581468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.079559 (E_RNA) where: Base-Base interactions energy: -978.071 where: short stacking energy: -402.009 Base-Backbone interact. energy: 3.272 local terms energy: -465.280053 where: bonds (distance) C4'-P energy: -81.352 bonds (distance) P-C4' energy: -85.531 flat angles C4'-P-C4' energy: -93.678 flat angles P-C4'-P energy: -71.058 tors. eta vs tors. theta energy: -133.661 Dist. restrs. and SS energy: 28.498 (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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1387.641959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.641959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.614795 (E_RNA) where: Base-Base interactions energy: -967.708 where: short stacking energy: -393.327 Base-Backbone interact. energy: -0.105 local terms energy: -454.801742 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -84.198 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -140.651 Dist. restrs. and SS energy: 34.973 (S_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: 459 Temperature: 1.200000 Total energy: -1317.282487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.282487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.258276 (E_RNA) where: Base-Base interactions energy: -917.893 where: short stacking energy: -367.958 Base-Backbone interact. energy: -1.929 local terms energy: -440.436397 where: bonds (distance) C4'-P energy: -88.487 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -90.045 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -127.499 Dist. restrs. and SS energy: 42.976 (S_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: 459 Temperature: 1.250000 Total energy: -1162.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.647980 (E_RNA) where: Base-Base interactions energy: -834.339 where: short stacking energy: -340.890 Base-Backbone interact. energy: -2.680 local terms energy: -382.629401 where: bonds (distance) C4'-P energy: -80.217 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -86.157 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -112.828 Dist. restrs. and SS energy: 57.492 (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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1152.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.445001 (E_RNA) where: Base-Base interactions energy: -793.199 where: short stacking energy: -334.068 Base-Backbone interact. energy: 0.494 local terms energy: -397.739783 where: bonds (distance) C4'-P energy: -71.967 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -115.157 Dist. restrs. and SS energy: 37.964 (S_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: 459 Temperature: 1.350000 Total energy: -1042.599628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.599628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.478271 (E_RNA) where: Base-Base interactions energy: -753.423 where: short stacking energy: -312.458 Base-Backbone interact. energy: 2.697 local terms energy: -344.752201 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -104.439 Dist. restrs. and SS energy: 52.879 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1649.038173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.038173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.992838 (E_RNA) where: Base-Base interactions energy: -1160.294 where: short stacking energy: -482.068 Base-Backbone interact. energy: -0.837 local terms energy: -516.861469 where: bonds (distance) C4'-P energy: -91.152 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -99.937 flat angles P-C4'-P energy: -76.371 tors. eta vs tors. theta energy: -162.235 Dist. restrs. and SS energy: 28.955 (S_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: 460 Temperature: 0.950000 Total energy: -1615.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.793850 (E_RNA) where: Base-Base interactions energy: -1133.968 where: short stacking energy: -473.534 Base-Backbone interact. energy: -0.126 local terms energy: -522.699956 where: bonds (distance) C4'-P energy: -88.068 bonds (distance) P-C4' energy: -98.759 flat angles C4'-P-C4' energy: -102.922 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -164.787 Dist. restrs. and SS energy: 41.355 (S_DIST_RNA) chem. 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: -1531.783014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.783014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.921254 (E_RNA) where: Base-Base interactions energy: -1060.060 where: short stacking energy: -427.303 Base-Backbone interact. energy: -0.617 local terms energy: -498.243586 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -84.845 flat angles C4'-P-C4' energy: -108.140 flat angles P-C4'-P energy: -77.011 tors. eta vs tors. theta energy: -151.761 Dist. restrs. and SS energy: 27.138 (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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1524.467099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.869751 (E_RNA) where: Base-Base interactions energy: -1072.536 where: short stacking energy: -439.128 Base-Backbone interact. energy: 0.320 local terms energy: -486.653624 where: bonds (distance) C4'-P energy: -90.648 bonds (distance) P-C4' energy: -82.253 flat angles C4'-P-C4' energy: -90.591 flat angles P-C4'-P energy: -69.377 tors. eta vs tors. theta energy: -153.784 Dist. restrs. and SS energy: 34.403 (S_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: 460 Temperature: 1.100000 Total energy: -1431.884824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.884824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.658124 (E_RNA) where: Base-Base interactions energy: -1005.299 where: short stacking energy: -417.489 Base-Backbone interact. energy: -0.728 local terms energy: -457.631055 where: bonds (distance) C4'-P energy: -76.262 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -102.891 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -143.876 Dist. restrs. and SS energy: 31.773 (S_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: 460 Temperature: 1.150000 Total energy: -1396.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.765065 (E_RNA) where: Base-Base interactions energy: -997.309 where: short stacking energy: -425.909 Base-Backbone interact. energy: -1.601 local terms energy: -431.855943 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -78.759 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -142.056 Dist. restrs. and SS energy: 33.797 (S_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: 460 Temperature: 1.200000 Total energy: -1290.756728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.756728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.583930 (E_RNA) where: Base-Base interactions energy: -897.132 where: short stacking energy: -387.343 Base-Backbone interact. energy: -1.286 local terms energy: -435.166615 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -93.419 flat angles C4'-P-C4' energy: -89.555 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -126.661 Dist. restrs. and SS energy: 42.827 (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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1186.640251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.640251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.156940 (E_RNA) where: Base-Base interactions energy: -842.349 where: short stacking energy: -323.628 Base-Backbone interact. energy: -1.166 local terms energy: -398.642129 where: bonds (distance) C4'-P energy: -68.872 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -117.917 Dist. restrs. and SS energy: 55.517 (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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1174.444311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.444311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.173620 (E_RNA) where: Base-Base interactions energy: -826.460 where: short stacking energy: -333.110 Base-Backbone interact. energy: -1.196 local terms energy: -388.518257 where: bonds (distance) C4'-P energy: -76.545 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -110.065 Dist. restrs. and SS energy: 41.729 (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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -985.085431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.085431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.795688 (E_RNA) where: Base-Base interactions energy: -731.034 where: short stacking energy: -285.627 Base-Backbone interact. energy: -0.237 local terms energy: -311.523952 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: 57.710 (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: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1637.743414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.743414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.922765 (E_RNA) where: Base-Base interactions energy: -1154.619 where: short stacking energy: -486.316 Base-Backbone interact. energy: -1.266 local terms energy: -515.037825 where: bonds (distance) C4'-P energy: -91.696 bonds (distance) P-C4' energy: -87.646 flat angles C4'-P-C4' energy: -106.111 flat angles P-C4'-P energy: -65.932 tors. eta vs tors. theta energy: -163.653 Dist. restrs. and SS energy: 33.179 (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: 461 Temperature: 0.950000 Total energy: -1613.439432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.439432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.848394 (E_RNA) where: Base-Base interactions energy: -1135.263 where: short stacking energy: -489.190 Base-Backbone interact. energy: 1.735 local terms energy: -521.320626 where: bonds (distance) C4'-P energy: -87.625 bonds (distance) P-C4' energy: -87.507 flat angles C4'-P-C4' energy: -105.686 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -163.264 Dist. restrs. and SS energy: 41.409 (S_DIST_RNA) chem. 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: -1511.614897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.614897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.901575 (E_RNA) where: Base-Base interactions energy: -1088.097 where: short stacking energy: -463.852 Base-Backbone interact. energy: -1.062 local terms energy: -454.742466 where: bonds (distance) C4'-P energy: -63.076 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -70.000 tors. eta vs tors. theta energy: -158.508 Dist. restrs. and SS energy: 32.287 (S_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: 461 Temperature: 1.050000 Total energy: -1522.280766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.280766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.811057 (E_RNA) where: Base-Base interactions energy: -1076.988 where: short stacking energy: -453.442 Base-Backbone interact. energy: -1.581 local terms energy: -476.242148 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -81.612 flat angles C4'-P-C4' energy: -99.796 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -151.708 Dist. restrs. and SS energy: 32.530 (S_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: 461 Temperature: 1.100000 Total energy: -1446.395498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.395498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.190291 (E_RNA) where: Base-Base interactions energy: -1026.375 where: short stacking energy: -421.721 Base-Backbone interact. energy: 1.110 local terms energy: -449.925605 where: bonds (distance) C4'-P energy: -80.387 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -99.912 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -140.430 Dist. restrs. and SS energy: 28.795 (S_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: 461 Temperature: 1.150000 Total energy: -1382.705881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.705881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.123975 (E_RNA) where: Base-Base interactions energy: -960.688 where: short stacking energy: -403.592 Base-Backbone interact. energy: -0.932 local terms energy: -451.503978 where: bonds (distance) C4'-P energy: -75.418 bonds (distance) P-C4' energy: -78.279 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -142.950 Dist. restrs. and SS energy: 30.418 (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: 461 Temperature: 1.200000 Total energy: -1310.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.555647 (E_RNA) where: Base-Base interactions energy: -941.955 where: short stacking energy: -400.697 Base-Backbone interact. energy: 0.345 local terms energy: -407.946042 where: bonds (distance) C4'-P energy: -78.132 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -127.350 Dist. restrs. and SS energy: 38.829 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1174.313839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.313839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.964320 (E_RNA) where: Base-Base interactions energy: -852.945 where: short stacking energy: -338.034 Base-Backbone interact. energy: 0.504 local terms energy: -375.523285 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -83.572 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -110.557 Dist. restrs. and SS energy: 53.650 (S_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: 461 Temperature: 1.300000 Total energy: -1161.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.332381 (E_RNA) where: Base-Base interactions energy: -808.359 where: short stacking energy: -338.597 Base-Backbone interact. energy: -0.498 local terms energy: -385.475815 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -69.430 flat angles C4'-P-C4' energy: -90.312 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -117.130 Dist. restrs. and SS energy: 32.852 (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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1137.058310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.058310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.990736 (E_RNA) where: Base-Base interactions energy: -778.764 where: short stacking energy: -337.224 Base-Backbone interact. energy: -1.567 local terms energy: -392.659960 where: bonds (distance) C4'-P energy: -73.180 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -117.388 Dist. restrs. and SS energy: 35.932 (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: 462 Temperature: 0.900000 Total energy: -1638.756728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.756728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.401213 (E_RNA) where: Base-Base interactions energy: -1154.767 where: short stacking energy: -496.135 Base-Backbone interact. energy: 2.306 local terms energy: -521.940007 where: bonds (distance) C4'-P energy: -88.133 bonds (distance) P-C4' energy: -93.329 flat angles C4'-P-C4' energy: -109.132 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -162.985 Dist. restrs. and SS energy: 35.644 (S_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: 462 Temperature: 0.950000 Total energy: -1632.233978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.233978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.766450 (E_RNA) where: Base-Base interactions energy: -1155.862 where: short stacking energy: -481.538 Base-Backbone interact. energy: -1.292 local terms energy: -520.612313 where: bonds (distance) C4'-P energy: -88.480 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -106.856 flat angles P-C4'-P energy: -70.536 tors. eta vs tors. theta energy: -163.828 Dist. restrs. and SS energy: 45.532 (S_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: 462 Temperature: 1.000000 Total energy: -1567.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.375584 (E_RNA) where: Base-Base interactions energy: -1102.397 where: short stacking energy: -478.840 Base-Backbone interact. energy: -1.580 local terms energy: -495.398602 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -86.526 flat angles C4'-P-C4' energy: -93.894 flat angles P-C4'-P energy: -74.594 tors. eta vs tors. theta energy: -159.498 Dist. restrs. and SS energy: 31.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1473.741519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.741519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.712417 (E_RNA) where: Base-Base interactions energy: -1013.363 where: short stacking energy: -415.008 Base-Backbone interact. energy: -2.572 local terms energy: -487.777304 where: bonds (distance) C4'-P energy: -83.512 bonds (distance) P-C4' energy: -85.858 flat angles C4'-P-C4' energy: -101.137 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -143.357 Dist. restrs. and SS energy: 29.971 (S_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: -1411.274241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.274241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.293800 (E_RNA) where: Base-Base interactions energy: -993.056 where: short stacking energy: -404.654 Base-Backbone interact. energy: 0.071 local terms energy: -452.308463 where: bonds (distance) C4'-P energy: -74.022 bonds (distance) P-C4' energy: -83.528 flat angles C4'-P-C4' energy: -94.088 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -139.768 Dist. restrs. and SS energy: 34.020 (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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1414.922504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.922504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.497734 (E_RNA) where: Base-Base interactions energy: -987.017 where: short stacking energy: -414.598 Base-Backbone interact. energy: -0.156 local terms energy: -458.324342 where: bonds (distance) C4'-P energy: -73.933 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -94.851 flat angles P-C4'-P energy: -65.053 tors. eta vs tors. theta energy: -144.289 Dist. restrs. and SS energy: 30.575 (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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1281.375573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.375573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.954903 (E_RNA) where: Base-Base interactions energy: -923.223 where: short stacking energy: -370.602 Base-Backbone interact. energy: -2.620 local terms energy: -398.112446 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -81.495 flat angles C4'-P-C4' energy: -84.331 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -118.435 Dist. restrs. and SS energy: 42.579 (S_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: -1144.713153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.713153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.856361 (E_RNA) where: Base-Base interactions energy: -821.308 where: short stacking energy: -339.036 Base-Backbone interact. energy: 0.355 local terms energy: -384.903993 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -99.249 Dist. restrs. and SS energy: 61.143 (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: 462 Temperature: 1.300000 Total energy: -1180.756260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.756260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.205111 (E_RNA) where: Base-Base interactions energy: -849.248 where: short stacking energy: -358.201 Base-Backbone interact. energy: -1.312 local terms energy: -371.645622 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -127.803 Dist. restrs. and SS energy: 41.449 (S_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: 462 Temperature: 1.350000 Total energy: -1001.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.442779 (E_RNA) where: Base-Base interactions energy: -725.290 where: short stacking energy: -299.415 Base-Backbone interact. energy: -1.416 local terms energy: -319.736267 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -87.324 Dist. restrs. and SS energy: 45.102 (S_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: 463 Temperature: 0.900000 Total energy: -1629.569107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.569107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.215657 (E_RNA) where: Base-Base interactions energy: -1151.612 where: short stacking energy: -502.514 Base-Backbone interact. energy: 0.109 local terms energy: -511.712518 where: bonds (distance) C4'-P energy: -93.892 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -105.318 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -167.866 Dist. restrs. and SS energy: 33.647 (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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1603.268610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.268610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.977645 (E_RNA) where: Base-Base interactions energy: -1141.757 where: short stacking energy: -485.241 Base-Backbone interact. energy: -1.371 local terms energy: -501.849616 where: bonds (distance) C4'-P energy: -87.505 bonds (distance) P-C4' energy: -87.892 flat angles C4'-P-C4' energy: -102.633 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -159.486 Dist. restrs. and SS energy: 41.709 (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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1551.501408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.501408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.092920 (E_RNA) where: Base-Base interactions energy: -1078.683 where: short stacking energy: -449.970 Base-Backbone interact. energy: 1.355 local terms energy: -506.764730 where: bonds (distance) C4'-P energy: -83.126 bonds (distance) P-C4' energy: -94.091 flat angles C4'-P-C4' energy: -99.610 flat angles P-C4'-P energy: -73.223 tors. eta vs tors. theta energy: -156.715 Dist. restrs. and SS energy: 32.592 (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: 463 Temperature: 1.050000 Total energy: -1497.052739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.052739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.963667 (E_RNA) where: Base-Base interactions energy: -1049.238 where: short stacking energy: -438.722 Base-Backbone interact. energy: -0.071 local terms energy: -478.654687 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -70.876 tors. eta vs tors. theta energy: -153.296 Dist. restrs. and SS energy: 30.911 (S_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: 463 Temperature: 1.100000 Total energy: -1446.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.335961 (E_RNA) where: Base-Base interactions energy: -1004.347 where: short stacking energy: -436.771 Base-Backbone interact. energy: -0.898 local terms energy: -481.091413 where: bonds (distance) C4'-P energy: -89.440 bonds (distance) P-C4' energy: -74.471 flat angles C4'-P-C4' energy: -102.810 flat angles P-C4'-P energy: -69.347 tors. eta vs tors. theta energy: -145.023 Dist. restrs. and SS energy: 40.027 (S_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: 463 Temperature: 1.150000 Total energy: -1396.239701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.239701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.885124 (E_RNA) where: Base-Base interactions energy: -977.207 where: short stacking energy: -408.135 Base-Backbone interact. energy: 2.190 local terms energy: -460.868016 where: bonds (distance) C4'-P energy: -83.350 bonds (distance) P-C4' energy: -79.076 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -139.816 Dist. restrs. and SS energy: 39.645 (S_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: 463 Temperature: 1.200000 Total energy: -1269.808964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.808964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.050970 (E_RNA) where: Base-Base interactions energy: -900.160 where: short stacking energy: -359.515 Base-Backbone interact. energy: -2.262 local terms energy: -413.629215 where: bonds (distance) C4'-P energy: -71.591 bonds (distance) P-C4' energy: -83.403 flat angles C4'-P-C4' energy: -92.372 flat angles P-C4'-P energy: -49.235 tors. eta vs tors. theta energy: -117.028 Dist. restrs. and SS energy: 46.242 (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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1220.095205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.095205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.249919 (E_RNA) where: Base-Base interactions energy: -867.059 where: short stacking energy: -372.626 Base-Backbone interact. energy: 0.011 local terms energy: -396.202660 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -65.940 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -122.914 Dist. restrs. and SS energy: 43.155 (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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1119.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.041897 (E_RNA) where: Base-Base interactions energy: -794.121 where: short stacking energy: -339.285 Base-Backbone interact. energy: -1.036 local terms energy: -376.885058 where: bonds (distance) C4'-P energy: -80.386 bonds (distance) P-C4' energy: -82.283 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: 52.076 (S_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: 463 Temperature: 1.350000 Total energy: -993.826761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.826761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.538201 (E_RNA) where: Base-Base interactions energy: -694.191 where: short stacking energy: -277.327 Base-Backbone interact. energy: 1.731 local terms energy: -346.078812 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -51.977 tors. eta vs tors. theta energy: -91.398 Dist. restrs. and SS energy: 44.711 (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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1629.176680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.176680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.545181 (E_RNA) where: Base-Base interactions energy: -1149.558 where: short stacking energy: -489.994 Base-Backbone interact. energy: -0.160 local terms energy: -513.827615 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -83.186 flat angles C4'-P-C4' energy: -106.368 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -164.174 Dist. restrs. and SS energy: 34.369 (S_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: 464 Temperature: 0.950000 Total energy: -1597.220260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.220260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.378679 (E_RNA) where: Base-Base interactions energy: -1121.780 where: short stacking energy: -474.675 Base-Backbone interact. energy: -1.444 local terms energy: -516.155095 where: bonds (distance) C4'-P energy: -96.200 bonds (distance) P-C4' energy: -94.447 flat angles C4'-P-C4' energy: -100.899 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -158.607 Dist. restrs. and SS energy: 42.158 (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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1552.389458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.389458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.134661 (E_RNA) where: Base-Base interactions energy: -1086.068 where: short stacking energy: -449.631 Base-Backbone interact. energy: -0.216 local terms energy: -495.849875 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -86.256 flat angles C4'-P-C4' energy: -97.731 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 29.745 (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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1520.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.984050 (E_RNA) where: Base-Base interactions energy: -1059.231 where: short stacking energy: -444.177 Base-Backbone interact. energy: 0.207 local terms energy: -490.959834 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -91.990 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -149.758 Dist. restrs. and SS energy: 29.662 (S_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: 464 Temperature: 1.100000 Total energy: -1414.879318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.879318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.100122 (E_RNA) where: Base-Base interactions energy: -992.320 where: short stacking energy: -393.055 Base-Backbone interact. energy: -0.014 local terms energy: -456.766403 where: bonds (distance) C4'-P energy: -76.848 bonds (distance) P-C4' energy: -86.136 flat angles C4'-P-C4' energy: -85.530 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -146.662 Dist. restrs. and SS energy: 34.221 (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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1371.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.833626 (E_RNA) where: Base-Base interactions energy: -957.980 where: short stacking energy: -391.940 Base-Backbone interact. energy: 2.658 local terms energy: -446.510756 where: bonds (distance) C4'-P energy: -73.389 bonds (distance) P-C4' energy: -90.738 flat angles C4'-P-C4' energy: -93.865 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -129.219 Dist. restrs. and SS energy: 29.859 (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: 464 Temperature: 1.200000 Total energy: -1294.173410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.173410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.604588 (E_RNA) where: Base-Base interactions energy: -920.242 where: short stacking energy: -392.338 Base-Backbone interact. energy: -0.561 local terms energy: -411.801050 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -99.753 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -129.595 Dist. restrs. and SS energy: 38.431 (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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1244.088715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.088715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.756376 (E_RNA) where: Base-Base interactions energy: -882.578 where: short stacking energy: -369.889 Base-Backbone interact. energy: 0.043 local terms energy: -405.221716 where: bonds (distance) C4'-P energy: -76.635 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -128.310 Dist. restrs. and SS energy: 43.668 (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: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1102.512853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.512853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.735331 (E_RNA) where: Base-Base interactions energy: -782.381 where: short stacking energy: -328.404 Base-Backbone interact. energy: -1.309 local terms energy: -374.045494 where: bonds (distance) C4'-P energy: -79.369 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: 55.222 (S_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: 464 Temperature: 1.350000 Total energy: -1037.826132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.826132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.174699 (E_RNA) where: Base-Base interactions energy: -709.221 where: short stacking energy: -294.891 Base-Backbone interact. energy: -1.109 local terms energy: -386.845405 where: bonds (distance) C4'-P energy: -83.009 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -93.487 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: 59.349 (S_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: 465 Temperature: 0.900000 Total energy: -1627.645118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.645118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.477830 (E_RNA) where: Base-Base interactions energy: -1151.220 where: short stacking energy: -492.593 Base-Backbone interact. energy: 1.831 local terms energy: -510.088606 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -80.643 flat angles C4'-P-C4' energy: -106.282 flat angles P-C4'-P energy: -77.214 tors. eta vs tors. theta energy: -161.624 Dist. restrs. and SS energy: 31.833 (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: 465 Temperature: 0.950000 Total energy: -1609.488097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.488097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.889576 (E_RNA) where: Base-Base interactions energy: -1132.704 where: short stacking energy: -478.444 Base-Backbone interact. energy: -0.775 local terms energy: -517.410449 where: bonds (distance) C4'-P energy: -96.435 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -101.263 flat angles P-C4'-P energy: -75.754 tors. eta vs tors. theta energy: -159.248 Dist. restrs. and SS energy: 41.401 (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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1546.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.238463 (E_RNA) where: Base-Base interactions energy: -1080.593 where: short stacking energy: -460.421 Base-Backbone interact. energy: -3.356 local terms energy: -498.288941 where: bonds (distance) C4'-P energy: -82.762 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -106.260 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -163.132 Dist. restrs. and SS energy: 35.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1487.401744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.019237 (E_RNA) where: Base-Base interactions energy: -1057.771 where: short stacking energy: -436.165 Base-Backbone interact. energy: -1.351 local terms energy: -461.897372 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -80.100 flat angles C4'-P-C4' energy: -99.561 flat angles P-C4'-P energy: -58.866 tors. eta vs tors. theta energy: -146.247 Dist. restrs. and SS energy: 33.617 (S_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: 465 Temperature: 1.100000 Total energy: -1446.308890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.308890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.755271 (E_RNA) where: Base-Base interactions energy: -1007.046 where: short stacking energy: -418.614 Base-Backbone interact. energy: -1.119 local terms energy: -467.589387 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -88.267 flat angles P-C4'-P energy: -73.204 tors. eta vs tors. theta energy: -144.164 Dist. restrs. and SS energy: 29.446 (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: 465 Temperature: 1.150000 Total energy: -1349.260317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.260317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.198976 (E_RNA) where: Base-Base interactions energy: -956.766 where: short stacking energy: -388.512 Base-Backbone interact. energy: -1.225 local terms energy: -426.208201 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -73.674 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -133.151 Dist. restrs. and SS energy: 34.939 (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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1279.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.064142 (E_RNA) where: Base-Base interactions energy: -886.303 where: short stacking energy: -357.166 Base-Backbone interact. energy: 1.130 local terms energy: -433.891141 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -77.536 flat angles C4'-P-C4' energy: -93.302 flat angles P-C4'-P energy: -68.124 tors. eta vs tors. theta energy: -126.491 Dist. restrs. and SS energy: 39.743 (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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1262.793102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.793102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.727529 (E_RNA) where: Base-Base interactions energy: -880.151 where: short stacking energy: -356.117 Base-Backbone interact. energy: 0.499 local terms energy: -419.075884 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -70.547 tors. eta vs tors. theta energy: -127.556 Dist. restrs. and SS energy: 35.934 (S_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: 465 Temperature: 1.300000 Total energy: -1086.176421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.176421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.961686 (E_RNA) where: Base-Base interactions energy: -781.008 where: short stacking energy: -310.166 Base-Backbone interact. energy: -0.953 local terms energy: -358.000562 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 53.785 (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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1078.998872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.998872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.275972 (E_RNA) where: Base-Base interactions energy: -766.787 where: short stacking energy: -307.012 Base-Backbone interact. energy: 1.502 local terms energy: -353.990331 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 40.277 (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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1634.316030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.316030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.163462 (E_RNA) where: Base-Base interactions energy: -1154.068 where: short stacking energy: -490.782 Base-Backbone interact. energy: -1.073 local terms energy: -513.022935 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -91.106 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -164.551 Dist. restrs. and SS energy: 33.847 (S_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: 466 Temperature: 0.950000 Total energy: -1621.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.731602 (E_RNA) where: Base-Base interactions energy: -1162.574 where: short stacking energy: -488.431 Base-Backbone interact. energy: 5.071 local terms energy: -510.228894 where: bonds (distance) C4'-P energy: -83.581 bonds (distance) P-C4' energy: -90.056 flat angles C4'-P-C4' energy: -104.219 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -161.608 Dist. restrs. and SS energy: 45.785 (S_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: 466 Temperature: 1.000000 Total energy: -1556.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.737478 (E_RNA) where: Base-Base interactions energy: -1080.712 where: short stacking energy: -455.798 Base-Backbone interact. energy: -1.752 local terms energy: -501.273885 where: bonds (distance) C4'-P energy: -84.170 bonds (distance) P-C4' energy: -91.489 flat angles C4'-P-C4' energy: -103.973 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -153.805 Dist. restrs. and SS energy: 27.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1510.372691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.372691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.290030 (E_RNA) where: Base-Base interactions energy: -1068.730 where: short stacking energy: -443.113 Base-Backbone interact. energy: 0.986 local terms energy: -475.546028 where: bonds (distance) C4'-P energy: -84.001 bonds (distance) P-C4' energy: -89.790 flat angles C4'-P-C4' energy: -89.615 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -151.390 Dist. restrs. and SS energy: 32.917 (S_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: 466 Temperature: 1.100000 Total energy: -1399.340317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.340317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.247529 (E_RNA) where: Base-Base interactions energy: -988.998 where: short stacking energy: -422.640 Base-Backbone interact. energy: -1.060 local terms energy: -445.189289 where: bonds (distance) C4'-P energy: -91.994 bonds (distance) P-C4' energy: -73.087 flat angles C4'-P-C4' energy: -95.463 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -135.107 Dist. restrs. and SS energy: 35.907 (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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1406.227825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.227825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.532840 (E_RNA) where: Base-Base interactions energy: -1005.035 where: short stacking energy: -398.782 Base-Backbone interact. energy: -1.522 local terms energy: -429.975892 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -59.653 tors. eta vs tors. theta energy: -136.929 Dist. restrs. and SS energy: 30.305 (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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1299.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.735841 (E_RNA) where: Base-Base interactions energy: -914.577 where: short stacking energy: -378.038 Base-Backbone interact. energy: 1.376 local terms energy: -426.535569 where: bonds (distance) C4'-P energy: -81.887 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 40.357 (S_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: 466 Temperature: 1.250000 Total energy: -1267.644869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.644869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.499273 (E_RNA) where: Base-Base interactions energy: -904.210 where: short stacking energy: -376.691 Base-Backbone interact. energy: 4.305 local terms energy: -409.593995 where: bonds (distance) C4'-P energy: -69.205 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -125.602 Dist. restrs. and SS energy: 41.854 (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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1133.797219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.797219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.154203 (E_RNA) where: Base-Base interactions energy: -802.660 where: short stacking energy: -332.221 Base-Backbone interact. energy: -0.656 local terms energy: -377.838038 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -78.870 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -109.856 Dist. restrs. and SS energy: 47.357 (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: 466 Temperature: 1.350000 Total energy: -1093.310712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.310712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.878729 (E_RNA) where: Base-Base interactions energy: -785.471 where: short stacking energy: -316.818 Base-Backbone interact. energy: -1.653 local terms energy: -364.755035 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 58.568 (S_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: 467 Temperature: 0.900000 Total energy: -1634.609290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.609290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.392296 (E_RNA) where: Base-Base interactions energy: -1146.297 where: short stacking energy: -479.582 Base-Backbone interact. energy: -2.223 local terms energy: -521.872528 where: bonds (distance) C4'-P energy: -92.003 bonds (distance) P-C4' energy: -96.216 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -69.774 tors. eta vs tors. theta energy: -159.999 Dist. restrs. and SS energy: 35.783 (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: 467 Temperature: 0.950000 Total energy: -1618.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.873671 (E_RNA) where: Base-Base interactions energy: -1146.491 where: short stacking energy: -487.531 Base-Backbone interact. energy: -1.806 local terms energy: -513.576696 where: bonds (distance) C4'-P energy: -87.980 bonds (distance) P-C4' energy: -86.861 flat angles C4'-P-C4' energy: -95.086 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -165.969 Dist. restrs. and SS energy: 43.755 (S_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: 467 Temperature: 1.000000 Total energy: -1575.863010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.863010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.322501 (E_RNA) where: Base-Base interactions energy: -1092.389 where: short stacking energy: -453.120 Base-Backbone interact. energy: -1.151 local terms energy: -517.781979 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -90.245 flat angles C4'-P-C4' energy: -109.939 flat angles P-C4'-P energy: -67.834 tors. eta vs tors. theta energy: -157.293 Dist. restrs. and SS energy: 35.459 (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: 467 Temperature: 1.050000 Total energy: -1504.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.674410 (E_RNA) where: Base-Base interactions energy: -1070.368 where: short stacking energy: -457.266 Base-Backbone interact. energy: 1.149 local terms energy: -469.455509 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -90.105 flat angles C4'-P-C4' energy: -91.420 flat angles P-C4'-P energy: -57.389 tors. eta vs tors. theta energy: -161.941 Dist. restrs. and SS energy: 34.052 (S_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: 467 Temperature: 1.100000 Total energy: -1401.386896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.386896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.379951 (E_RNA) where: Base-Base interactions energy: -1003.687 where: short stacking energy: -402.478 Base-Backbone interact. energy: 0.611 local terms energy: -440.304345 where: bonds (distance) C4'-P energy: -77.642 bonds (distance) P-C4' energy: -90.119 flat angles C4'-P-C4' energy: -89.789 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -131.748 Dist. restrs. and SS energy: 41.993 (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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1378.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.323156 (E_RNA) where: Base-Base interactions energy: -994.970 where: short stacking energy: -408.498 Base-Backbone interact. energy: 8.720 local terms energy: -428.073198 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -80.421 flat angles C4'-P-C4' energy: -86.413 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -128.622 Dist. restrs. and SS energy: 35.483 (S_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: 467 Temperature: 1.200000 Total energy: -1285.515524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.515524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.295192 (E_RNA) where: Base-Base interactions energy: -926.140 where: short stacking energy: -380.573 Base-Backbone interact. energy: 0.202 local terms energy: -405.357110 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -79.664 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -123.112 Dist. restrs. and SS energy: 45.780 (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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1197.082108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.082108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.991826 (E_RNA) where: Base-Base interactions energy: -842.969 where: short stacking energy: -356.627 Base-Backbone interact. energy: -0.661 local terms energy: -390.361872 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -111.333 Dist. restrs. and SS energy: 36.910 (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: 467 Temperature: 1.300000 Total energy: -1188.976476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.976476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.357027 (E_RNA) where: Base-Base interactions energy: -838.424 where: short stacking energy: -342.651 Base-Backbone interact. energy: 1.634 local terms energy: -386.567247 where: bonds (distance) C4'-P energy: -74.970 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -118.568 Dist. restrs. and SS energy: 34.381 (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: 467 Temperature: 1.350000 Total energy: -987.289408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.289408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.599738 (E_RNA) where: Base-Base interactions energy: -694.041 where: short stacking energy: -297.482 Base-Backbone interact. energy: 0.040 local terms energy: -354.598713 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -90.385 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: 61.310 (S_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: 468 Temperature: 0.900000 Total energy: -1638.402304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.402304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.406081 (E_RNA) where: Base-Base interactions energy: -1172.055 where: short stacking energy: -491.341 Base-Backbone interact. energy: -1.065 local terms energy: -501.285591 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -103.514 flat angles P-C4'-P energy: -72.083 tors. eta vs tors. theta energy: -160.611 Dist. restrs. and SS energy: 36.004 (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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1618.651949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.651949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.751377 (E_RNA) where: Base-Base interactions energy: -1148.646 where: short stacking energy: -482.426 Base-Backbone interact. energy: -1.133 local terms energy: -510.972412 where: bonds (distance) C4'-P energy: -79.771 bonds (distance) P-C4' energy: -92.251 flat angles C4'-P-C4' energy: -104.756 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -159.524 Dist. restrs. and SS energy: 42.099 (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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1570.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.684166 (E_RNA) where: Base-Base interactions energy: -1112.898 where: short stacking energy: -464.374 Base-Backbone interact. energy: -1.334 local terms energy: -489.452166 where: bonds (distance) C4'-P energy: -82.196 bonds (distance) P-C4' energy: -86.159 flat angles C4'-P-C4' energy: -96.375 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -159.034 Dist. restrs. and SS energy: 33.299 (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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1507.292455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.292455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.929986 (E_RNA) where: Base-Base interactions energy: -1070.326 where: short stacking energy: -452.896 Base-Backbone interact. energy: -0.904 local terms energy: -468.699886 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -83.359 flat angles C4'-P-C4' energy: -95.427 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -151.583 Dist. restrs. and SS energy: 32.638 (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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1401.435624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.435624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.466804 (E_RNA) where: Base-Base interactions energy: -976.753 where: short stacking energy: -388.341 Base-Backbone interact. energy: 1.083 local terms energy: -459.796861 where: bonds (distance) C4'-P energy: -88.441 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -94.113 flat angles P-C4'-P energy: -63.247 tors. eta vs tors. theta energy: -140.182 Dist. restrs. and SS energy: 34.031 (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: 468 Temperature: 1.150000 Total energy: -1386.753253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.753253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.861900 (E_RNA) where: Base-Base interactions energy: -979.470 where: short stacking energy: -401.436 Base-Backbone interact. energy: -1.492 local terms energy: -445.899655 where: bonds (distance) C4'-P energy: -77.879 bonds (distance) P-C4' energy: -76.631 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -134.128 Dist. restrs. and SS energy: 40.109 (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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1290.936876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.936876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.606260 (E_RNA) where: Base-Base interactions energy: -906.550 where: short stacking energy: -378.856 Base-Backbone interact. energy: 0.918 local terms energy: -423.974705 where: bonds (distance) C4'-P energy: -73.176 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -136.520 Dist. restrs. and SS energy: 38.669 (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: 468 Temperature: 1.250000 Total energy: -1221.332349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.332349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.039599 (E_RNA) where: Base-Base interactions energy: -861.169 where: short stacking energy: -369.437 Base-Backbone interact. energy: -1.851 local terms energy: -397.020128 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -88.944 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -121.217 Dist. restrs. and SS energy: 38.707 (S_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: 468 Temperature: 1.300000 Total energy: -1218.347028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.347028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.036332 (E_RNA) where: Base-Base interactions energy: -866.671 where: short stacking energy: -365.038 Base-Backbone interact. energy: 2.634 local terms energy: -392.999856 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -125.592 Dist. restrs. and SS energy: 38.689 (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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -958.302018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.302018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.806353 (E_RNA) where: Base-Base interactions energy: -671.057 where: short stacking energy: -272.061 Base-Backbone interact. energy: -2.114 local terms energy: -326.635752 where: bonds (distance) C4'-P energy: -61.165 bonds (distance) P-C4' energy: -76.065 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -91.932 Dist. restrs. and SS energy: 41.504 (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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1630.332315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.332315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.087752 (E_RNA) where: Base-Base interactions energy: -1151.438 where: short stacking energy: -483.184 Base-Backbone interact. energy: 0.165 local terms energy: -513.813899 where: bonds (distance) C4'-P energy: -91.265 bonds (distance) P-C4' energy: -88.566 flat angles C4'-P-C4' energy: -100.769 flat angles P-C4'-P energy: -76.013 tors. eta vs tors. theta energy: -157.201 Dist. restrs. and SS energy: 34.755 (S_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: 469 Temperature: 0.950000 Total energy: -1598.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.077192 (E_RNA) where: Base-Base interactions energy: -1138.452 where: short stacking energy: -488.611 Base-Backbone interact. energy: -0.493 local terms energy: -502.132363 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -89.714 flat angles C4'-P-C4' energy: -108.133 flat angles P-C4'-P energy: -72.007 tors. eta vs tors. theta energy: -164.478 Dist. restrs. and SS energy: 42.503 (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: 469 Temperature: 1.000000 Total energy: -1565.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.575173 (E_RNA) where: Base-Base interactions energy: -1108.416 where: short stacking energy: -468.695 Base-Backbone interact. energy: -0.051 local terms energy: -488.108095 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -92.185 flat angles C4'-P-C4' energy: -95.482 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -156.221 Dist. restrs. and SS energy: 31.571 (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: 469 Temperature: 1.050000 Total energy: -1533.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.098105 (E_RNA) where: Base-Base interactions energy: -1087.583 where: short stacking energy: -455.872 Base-Backbone interact. energy: -1.170 local terms energy: -476.344770 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -87.578 flat angles C4'-P-C4' energy: -102.111 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -156.618 Dist. restrs. and SS energy: 31.227 (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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1395.548921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.548921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.124120 (E_RNA) where: Base-Base interactions energy: -965.092 where: short stacking energy: -411.294 Base-Backbone interact. energy: -1.259 local terms energy: -462.772537 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -82.787 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -144.645 Dist. restrs. and SS energy: 33.575 (S_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: 469 Temperature: 1.150000 Total energy: -1399.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.576981 (E_RNA) where: Base-Base interactions energy: -991.621 where: short stacking energy: -413.580 Base-Backbone interact. energy: 0.574 local terms energy: -444.530478 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -91.690 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 35.924 (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: 469 Temperature: 1.200000 Total energy: -1315.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.105040 (E_RNA) where: Base-Base interactions energy: -940.704 where: short stacking energy: -384.569 Base-Backbone interact. energy: 1.950 local terms energy: -418.350519 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -83.942 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -125.769 Dist. restrs. and SS energy: 41.739 (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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1260.070382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.707063 (E_RNA) where: Base-Base interactions energy: -906.323 where: short stacking energy: -375.726 Base-Backbone interact. energy: 0.655 local terms energy: -389.039151 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -63.056 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -130.358 Dist. restrs. and SS energy: 34.637 (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: 469 Temperature: 1.300000 Total energy: -1187.807777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.807777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.649303 (E_RNA) where: Base-Base interactions energy: -842.552 where: short stacking energy: -335.705 Base-Backbone interact. energy: -1.037 local terms energy: -379.060183 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -114.605 Dist. restrs. and SS energy: 34.842 (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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -982.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.017440 (E_RNA) where: Base-Base interactions energy: -710.111 where: short stacking energy: -290.979 Base-Backbone interact. energy: 4.475 local terms energy: -326.382028 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -67.033 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 49.755 (S_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: 470 Temperature: 0.900000 Total energy: -1612.885972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.885972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.618651 (E_RNA) where: Base-Base interactions energy: -1122.932 where: short stacking energy: -468.772 Base-Backbone interact. energy: -0.737 local terms energy: -520.949333 where: bonds (distance) C4'-P energy: -92.961 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -101.901 flat angles P-C4'-P energy: -77.769 tors. eta vs tors. theta energy: -161.233 Dist. restrs. and SS energy: 31.733 (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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1605.007669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.007669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.949935 (E_RNA) where: Base-Base interactions energy: -1138.059 where: short stacking energy: -467.040 Base-Backbone interact. energy: -0.079 local terms energy: -504.812505 where: bonds (distance) C4'-P energy: -77.453 bonds (distance) P-C4' energy: -93.129 flat angles C4'-P-C4' energy: -98.839 flat angles P-C4'-P energy: -74.971 tors. eta vs tors. theta energy: -160.420 Dist. restrs. and SS energy: 37.942 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1574.680700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.680700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.223724 (E_RNA) where: Base-Base interactions energy: -1109.256 where: short stacking energy: -487.252 Base-Backbone interact. energy: -3.253 local terms energy: -497.714391 where: bonds (distance) C4'-P energy: -82.848 bonds (distance) P-C4' energy: -86.279 flat angles C4'-P-C4' energy: -106.323 flat angles P-C4'-P energy: -67.804 tors. eta vs tors. theta energy: -154.461 Dist. restrs. and SS energy: 35.543 (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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1486.617042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.617042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.931171 (E_RNA) where: Base-Base interactions energy: -1047.508 where: short stacking energy: -452.671 Base-Backbone interact. energy: -2.536 local terms energy: -467.887454 where: bonds (distance) C4'-P energy: -71.690 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -93.807 flat angles P-C4'-P energy: -64.526 tors. eta vs tors. theta energy: -154.073 Dist. restrs. and SS energy: 31.314 (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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1400.132532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.132532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.270274 (E_RNA) where: Base-Base interactions energy: -979.144 where: short stacking energy: -405.807 Base-Backbone interact. energy: 3.656 local terms energy: -458.781613 where: bonds (distance) C4'-P energy: -85.696 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -95.619 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -146.998 Dist. restrs. and SS energy: 34.138 (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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1386.139531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.139531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.986512 (E_RNA) where: Base-Base interactions energy: -978.551 where: short stacking energy: -423.811 Base-Backbone interact. energy: 1.897 local terms energy: -449.332096 where: bonds (distance) C4'-P energy: -77.265 bonds (distance) P-C4' energy: -84.958 flat angles C4'-P-C4' energy: -99.734 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -135.178 Dist. restrs. and SS energy: 39.847 (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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1312.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.885227 (E_RNA) where: Base-Base interactions energy: -932.574 where: short stacking energy: -390.791 Base-Backbone interact. energy: -2.427 local terms energy: -421.884026 where: bonds (distance) C4'-P energy: -80.637 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -92.227 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -128.024 Dist. restrs. and SS energy: 44.681 (S_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: 470 Temperature: 1.250000 Total energy: -1346.951797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.951797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.144730 (E_RNA) where: Base-Base interactions energy: -927.717 where: short stacking energy: -378.713 Base-Backbone interact. energy: -0.800 local terms energy: -454.628578 where: bonds (distance) C4'-P energy: -83.843 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -89.248 flat angles P-C4'-P energy: -69.565 tors. eta vs tors. theta energy: -140.129 Dist. restrs. and SS energy: 36.193 (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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1154.882778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.882778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.185812 (E_RNA) where: Base-Base interactions energy: -824.588 where: short stacking energy: -327.538 Base-Backbone interact. energy: 4.208 local terms energy: -379.806231 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -76.460 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -115.582 Dist. restrs. and SS energy: 45.303 (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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -881.852543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.852543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.021624 (E_RNA) where: Base-Base interactions energy: -656.527 where: short stacking energy: -280.094 Base-Backbone interact. energy: -1.836 local terms energy: -289.658747 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: 66.169 (S_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: 471 Temperature: 0.900000 Total energy: -1619.944415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.944415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.852946 (E_RNA) where: Base-Base interactions energy: -1134.980 where: short stacking energy: -476.574 Base-Backbone interact. energy: -0.747 local terms energy: -517.126131 where: bonds (distance) C4'-P energy: -90.928 bonds (distance) P-C4' energy: -92.503 flat angles C4'-P-C4' energy: -104.147 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -159.782 Dist. restrs. and SS energy: 32.909 (S_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: 471 Temperature: 0.950000 Total energy: -1596.660141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.660141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.263411 (E_RNA) where: Base-Base interactions energy: -1132.785 where: short stacking energy: -484.704 Base-Backbone interact. energy: -0.776 local terms energy: -505.702297 where: bonds (distance) C4'-P energy: -85.814 bonds (distance) P-C4' energy: -85.584 flat angles C4'-P-C4' energy: -101.620 flat angles P-C4'-P energy: -71.828 tors. eta vs tors. theta energy: -160.857 Dist. restrs. and SS energy: 42.603 (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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1568.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.168502 (E_RNA) where: Base-Base interactions energy: -1102.271 where: short stacking energy: -447.690 Base-Backbone interact. energy: -1.849 local terms energy: -498.048790 where: bonds (distance) C4'-P energy: -85.796 bonds (distance) P-C4' energy: -89.581 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -71.755 tors. eta vs tors. theta energy: -155.803 Dist. restrs. and SS energy: 33.221 (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: 471 Temperature: 1.050000 Total energy: -1500.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.155770 (E_RNA) where: Base-Base interactions energy: -1058.821 where: short stacking energy: -449.969 Base-Backbone interact. energy: -2.108 local terms energy: -472.226394 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -102.603 flat angles P-C4'-P energy: -77.050 tors. eta vs tors. theta energy: -143.092 Dist. restrs. and SS energy: 33.018 (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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1389.354285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.354285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.991893 (E_RNA) where: Base-Base interactions energy: -993.235 where: short stacking energy: -404.874 Base-Backbone interact. energy: -1.017 local terms energy: -433.740380 where: bonds (distance) C4'-P energy: -78.475 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -91.454 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -126.948 Dist. restrs. and SS energy: 38.638 (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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1416.572351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.572351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.262205 (E_RNA) where: Base-Base interactions energy: -992.224 where: short stacking energy: -399.404 Base-Backbone interact. energy: -1.172 local terms energy: -459.866106 where: bonds (distance) C4'-P energy: -80.013 bonds (distance) P-C4' energy: -80.684 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -67.328 tors. eta vs tors. theta energy: -138.030 Dist. restrs. and SS energy: 36.690 (S_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: 471 Temperature: 1.200000 Total energy: -1329.273247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.273247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.428193 (E_RNA) where: Base-Base interactions energy: -921.794 where: short stacking energy: -376.596 Base-Backbone interact. energy: 3.380 local terms energy: -456.014469 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -80.552 flat angles C4'-P-C4' energy: -96.318 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -127.574 Dist. restrs. and SS energy: 45.155 (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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1328.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.544839 (E_RNA) where: Base-Base interactions energy: -967.942 where: short stacking energy: -404.226 Base-Backbone interact. energy: 3.742 local terms energy: -399.344345 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -131.285 Dist. restrs. and SS energy: 35.251 (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: 471 Temperature: 1.300000 Total energy: -1176.595269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.595269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.366082 (E_RNA) where: Base-Base interactions energy: -841.689 where: short stacking energy: -340.695 Base-Backbone interact. energy: -0.734 local terms energy: -371.943031 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -68.434 flat angles C4'-P-C4' energy: -77.051 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -109.198 Dist. restrs. and SS energy: 37.771 (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: 471 Temperature: 1.350000 Total energy: -1000.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.133235 (E_RNA) where: Base-Base interactions energy: -703.931 where: short stacking energy: -291.948 Base-Backbone interact. energy: -0.292 local terms energy: -359.910079 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: 63.699 (S_DIST_RNA) chem. 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: -1621.593140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.593140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.545248 (E_RNA) where: Base-Base interactions energy: -1132.816 where: short stacking energy: -464.713 Base-Backbone interact. energy: -0.748 local terms energy: -528.981347 where: bonds (distance) C4'-P energy: -97.324 bonds (distance) P-C4' energy: -92.132 flat angles C4'-P-C4' energy: -106.083 flat angles P-C4'-P energy: -71.446 tors. eta vs tors. theta energy: -161.996 Dist. restrs. and SS energy: 40.952 (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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1590.903989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.903989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.329938 (E_RNA) where: Base-Base interactions energy: -1134.820 where: short stacking energy: -462.852 Base-Backbone interact. energy: -0.347 local terms energy: -489.163168 where: bonds (distance) C4'-P energy: -88.637 bonds (distance) P-C4' energy: -82.377 flat angles C4'-P-C4' energy: -95.557 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -162.626 Dist. restrs. and SS energy: 33.426 (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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1557.499462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.499462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.810734 (E_RNA) where: Base-Base interactions energy: -1110.769 where: short stacking energy: -472.986 Base-Backbone interact. energy: -1.662 local terms energy: -477.379816 where: bonds (distance) C4'-P energy: -76.889 bonds (distance) P-C4' energy: -81.541 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -155.556 Dist. restrs. and SS energy: 32.311 (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: 472 Temperature: 1.050000 Total energy: -1489.689052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.689052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.624989 (E_RNA) where: Base-Base interactions energy: -1037.540 where: short stacking energy: -429.196 Base-Backbone interact. energy: -1.802 local terms energy: -481.283545 where: bonds (distance) C4'-P energy: -87.900 bonds (distance) P-C4' energy: -83.506 flat angles C4'-P-C4' energy: -94.936 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -155.356 Dist. restrs. and SS energy: 30.936 (S_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: 472 Temperature: 1.100000 Total energy: -1433.297592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.298220 (E_RNA) where: Base-Base interactions energy: -1028.352 where: short stacking energy: -426.290 Base-Backbone interact. energy: -0.810 local terms energy: -440.136600 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -142.459 Dist. restrs. and SS energy: 36.001 (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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1355.241383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.241383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.289905 (E_RNA) where: Base-Base interactions energy: -956.175 where: short stacking energy: -410.126 Base-Backbone interact. energy: 1.869 local terms energy: -437.983685 where: bonds (distance) C4'-P energy: -80.851 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -57.760 tors. eta vs tors. theta energy: -144.244 Dist. restrs. and SS energy: 37.049 (S_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: 472 Temperature: 1.200000 Total energy: -1321.470317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.470317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.818997 (E_RNA) where: Base-Base interactions energy: -953.749 where: short stacking energy: -399.501 Base-Backbone interact. energy: 1.593 local terms energy: -411.663011 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -132.631 Dist. restrs. and SS energy: 42.349 (S_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: 472 Temperature: 1.250000 Total energy: -1290.237872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.237872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.119550 (E_RNA) where: Base-Base interactions energy: -917.776 where: short stacking energy: -367.057 Base-Backbone interact. energy: -0.823 local terms energy: -410.520031 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -61.202 tors. eta vs tors. theta energy: -125.857 Dist. restrs. and SS energy: 38.882 (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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1153.829048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.829048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.377949 (E_RNA) where: Base-Base interactions energy: -836.116 where: short stacking energy: -344.550 Base-Backbone interact. energy: 0.891 local terms energy: -362.153506 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -64.708 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -107.622 Dist. restrs. and SS energy: 43.549 (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: 472 Temperature: 1.350000 Total energy: -1021.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.130069 (E_RNA) where: Base-Base interactions energy: -714.116 where: short stacking energy: -305.939 Base-Backbone interact. energy: 0.156 local terms energy: -371.169894 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 63.530 (S_DIST_RNA) chem. 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: -1627.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.118059 (E_RNA) where: Base-Base interactions energy: -1159.204 where: short stacking energy: -471.196 Base-Backbone interact. energy: -0.311 local terms energy: -511.602973 where: bonds (distance) C4'-P energy: -84.717 bonds (distance) P-C4' energy: -88.908 flat angles C4'-P-C4' energy: -112.944 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -162.750 Dist. restrs. and SS energy: 43.871 (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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1574.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.573523 (E_RNA) where: Base-Base interactions energy: -1092.859 where: short stacking energy: -467.014 Base-Backbone interact. energy: -0.766 local terms energy: -512.949392 where: bonds (distance) C4'-P energy: -92.968 bonds (distance) P-C4' energy: -85.046 flat angles C4'-P-C4' energy: -109.109 flat angles P-C4'-P energy: -72.390 tors. eta vs tors. theta energy: -153.437 Dist. restrs. and SS energy: 31.826 (S_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: 473 Temperature: 1.000000 Total energy: -1568.582737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.582737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.314379 (E_RNA) where: Base-Base interactions energy: -1110.388 where: short stacking energy: -456.265 Base-Backbone interact. energy: -0.638 local terms energy: -489.288679 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -89.605 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -79.179 tors. eta vs tors. theta energy: -144.181 Dist. restrs. and SS energy: 31.732 (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: 473 Temperature: 1.050000 Total energy: -1476.673846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.673846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.490897 (E_RNA) where: Base-Base interactions energy: -1029.155 where: short stacking energy: -424.626 Base-Backbone interact. energy: -2.083 local terms energy: -477.252621 where: bonds (distance) C4'-P energy: -81.912 bonds (distance) P-C4' energy: -84.661 flat angles C4'-P-C4' energy: -101.246 flat angles P-C4'-P energy: -62.457 tors. eta vs tors. theta energy: -146.978 Dist. restrs. and SS energy: 31.817 (S_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: 473 Temperature: 1.100000 Total energy: -1416.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.972826 (E_RNA) where: Base-Base interactions energy: -1010.835 where: short stacking energy: -422.449 Base-Backbone interact. energy: 0.399 local terms energy: -437.536854 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -71.046 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -143.287 Dist. restrs. and SS energy: 31.626 (S_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: 473 Temperature: 1.150000 Total energy: -1373.076482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.076482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.769376 (E_RNA) where: Base-Base interactions energy: -973.150 where: short stacking energy: -397.646 Base-Backbone interact. energy: 0.582 local terms energy: -438.201913 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -95.348 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -133.172 Dist. restrs. and SS energy: 37.693 (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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1348.044471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.044471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.360397 (E_RNA) where: Base-Base interactions energy: -942.683 where: short stacking energy: -390.183 Base-Backbone interact. energy: 2.707 local terms energy: -451.385113 where: bonds (distance) C4'-P energy: -81.720 bonds (distance) P-C4' energy: -78.029 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -58.147 tors. eta vs tors. theta energy: -139.392 Dist. restrs. and SS energy: 43.316 (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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1318.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.724723 (E_RNA) where: Base-Base interactions energy: -934.103 where: short stacking energy: -383.776 Base-Backbone interact. energy: -0.272 local terms energy: -420.349572 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -89.926 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -125.398 Dist. restrs. and SS energy: 35.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1191.228067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.228067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.517629 (E_RNA) where: Base-Base interactions energy: -828.442 where: short stacking energy: -331.027 Base-Backbone interact. energy: 0.757 local terms energy: -405.832687 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -71.889 flat angles C4'-P-C4' energy: -86.141 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: 42.290 (S_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: 473 Temperature: 1.350000 Total energy: -1002.853030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.853030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.305447 (E_RNA) where: Base-Base interactions energy: -706.492 where: short stacking energy: -285.930 Base-Backbone interact. energy: 1.396 local terms energy: -356.210098 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -80.368 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -88.970 Dist. restrs. and SS energy: 58.452 (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: 474 Temperature: 0.900000 Total energy: -1642.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.610486 (E_RNA) where: Base-Base interactions energy: -1178.700 where: short stacking energy: -495.509 Base-Backbone interact. energy: -1.638 local terms energy: -505.272943 where: bonds (distance) C4'-P energy: -81.999 bonds (distance) P-C4' energy: -93.011 flat angles C4'-P-C4' energy: -101.192 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -164.128 Dist. restrs. and SS energy: 42.845 (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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1587.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.775516 (E_RNA) where: Base-Base interactions energy: -1109.873 where: short stacking energy: -469.016 Base-Backbone interact. energy: -0.638 local terms energy: -506.264844 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -86.233 flat angles C4'-P-C4' energy: -97.248 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -164.558 Dist. restrs. and SS energy: 29.468 (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: 474 Temperature: 1.000000 Total energy: -1564.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.974409 (E_RNA) where: Base-Base interactions energy: -1109.932 where: short stacking energy: -477.782 Base-Backbone interact. energy: 0.242 local terms energy: -490.284009 where: bonds (distance) C4'-P energy: -80.858 bonds (distance) P-C4' energy: -88.346 flat angles C4'-P-C4' energy: -94.628 flat angles P-C4'-P energy: -62.434 tors. eta vs tors. theta energy: -164.018 Dist. restrs. and SS energy: 35.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1505.089393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.089393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.817546 (E_RNA) where: Base-Base interactions energy: -1047.163 where: short stacking energy: -441.225 Base-Backbone interact. energy: -0.937 local terms energy: -485.717679 where: bonds (distance) C4'-P energy: -84.806 bonds (distance) P-C4' energy: -88.649 flat angles C4'-P-C4' energy: -96.665 flat angles P-C4'-P energy: -65.240 tors. eta vs tors. theta energy: -150.358 Dist. restrs. and SS energy: 28.728 (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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1418.696598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.822360 (E_RNA) where: Base-Base interactions energy: -1008.203 where: short stacking energy: -406.849 Base-Backbone interact. energy: -0.836 local terms energy: -448.782691 where: bonds (distance) C4'-P energy: -84.213 bonds (distance) P-C4' energy: -73.542 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -137.006 Dist. restrs. and SS energy: 39.126 (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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1348.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.902601 (E_RNA) where: Base-Base interactions energy: -967.507 where: short stacking energy: -398.202 Base-Backbone interact. energy: 3.347 local terms energy: -425.742353 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -83.385 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -119.015 Dist. restrs. and SS energy: 41.327 (S_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: 474 Temperature: 1.200000 Total energy: -1364.401634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.401634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.824513 (E_RNA) where: Base-Base interactions energy: -972.967 where: short stacking energy: -401.097 Base-Backbone interact. energy: -1.398 local terms energy: -427.459690 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -79.596 flat angles C4'-P-C4' energy: -81.793 flat angles P-C4'-P energy: -55.680 tors. eta vs tors. theta energy: -135.135 Dist. restrs. and SS energy: 37.423 (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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1275.847394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.847394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.647410 (E_RNA) where: Base-Base interactions energy: -888.822 where: short stacking energy: -370.872 Base-Backbone interact. energy: 0.223 local terms energy: -425.048568 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -78.431 flat angles C4'-P-C4' energy: -86.782 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -125.729 Dist. restrs. and SS energy: 37.800 (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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1171.010206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.010206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.372279 (E_RNA) where: Base-Base interactions energy: -832.176 where: short stacking energy: -327.799 Base-Backbone interact. energy: -0.498 local terms energy: -378.697878 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -95.203 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -107.726 Dist. restrs. and SS energy: 40.362 (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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -995.087907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.087907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.172072 (E_RNA) where: Base-Base interactions energy: -725.312 where: short stacking energy: -321.383 Base-Backbone interact. energy: -0.044 local terms energy: -324.815747 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -76.437 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -96.808 Dist. restrs. and SS energy: 55.084 (S_DIST_RNA) chem. 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: -1652.151474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.151474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.085815 (E_RNA) where: Base-Base interactions energy: -1187.494 where: short stacking energy: -488.393 Base-Backbone interact. energy: -2.106 local terms energy: -502.485411 where: bonds (distance) C4'-P energy: -79.596 bonds (distance) P-C4' energy: -89.185 flat angles C4'-P-C4' energy: -104.065 flat angles P-C4'-P energy: -67.811 tors. eta vs tors. theta energy: -161.828 Dist. restrs. and SS energy: 39.934 (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: -1603.326268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.326268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.174312 (E_RNA) where: Base-Base interactions energy: -1151.486 where: short stacking energy: -478.791 Base-Backbone interact. energy: -0.616 local terms energy: -485.071803 where: bonds (distance) C4'-P energy: -81.844 bonds (distance) P-C4' energy: -81.163 flat angles C4'-P-C4' energy: -91.726 flat angles P-C4'-P energy: -68.386 tors. eta vs tors. theta energy: -161.953 Dist. restrs. and SS energy: 33.848 (S_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: 475 Temperature: 1.000000 Total energy: -1560.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.301810 (E_RNA) where: Base-Base interactions energy: -1108.185 where: short stacking energy: -483.302 Base-Backbone interact. energy: -1.522 local terms energy: -484.595129 where: bonds (distance) C4'-P energy: -80.016 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -104.541 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -161.210 Dist. restrs. and SS energy: 33.979 (S_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: 475 Temperature: 1.050000 Total energy: -1473.991896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.991896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.752808 (E_RNA) where: Base-Base interactions energy: -1042.096 where: short stacking energy: -408.924 Base-Backbone interact. energy: -2.217 local terms energy: -460.440062 where: bonds (distance) C4'-P energy: -82.418 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -136.343 Dist. restrs. and SS energy: 30.761 (S_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: 475 Temperature: 1.100000 Total energy: -1467.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.150021 (E_RNA) where: Base-Base interactions energy: -1024.211 where: short stacking energy: -432.198 Base-Backbone interact. energy: -2.763 local terms energy: -470.176280 where: bonds (distance) C4'-P energy: -82.523 bonds (distance) P-C4' energy: -75.324 flat angles C4'-P-C4' energy: -96.908 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -154.731 Dist. restrs. and SS energy: 29.827 (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: 475 Temperature: 1.150000 Total energy: -1361.416593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.416593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.517605 (E_RNA) where: Base-Base interactions energy: -963.732 where: short stacking energy: -398.605 Base-Backbone interact. energy: -1.378 local terms energy: -438.408268 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -82.210 flat angles C4'-P-C4' energy: -83.900 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -135.866 Dist. restrs. and SS energy: 42.101 (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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1327.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.775660 (E_RNA) where: Base-Base interactions energy: -936.731 where: short stacking energy: -386.934 Base-Backbone interact. energy: -1.666 local terms energy: -422.378346 where: bonds (distance) C4'-P energy: -65.925 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -67.713 tors. eta vs tors. theta energy: -131.949 Dist. restrs. and SS energy: 33.685 (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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1243.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.659519 (E_RNA) where: Base-Base interactions energy: -856.110 where: short stacking energy: -376.873 Base-Backbone interact. energy: -1.174 local terms energy: -421.375573 where: bonds (distance) C4'-P energy: -75.609 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -89.339 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -126.477 Dist. restrs. and SS energy: 35.013 (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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1189.725681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.725681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.380076 (E_RNA) where: Base-Base interactions energy: -851.556 where: short stacking energy: -339.830 Base-Backbone interact. energy: 2.807 local terms energy: -378.630352 where: bonds (distance) C4'-P energy: -76.953 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -80.678 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -122.901 Dist. restrs. and SS energy: 37.654 (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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1030.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.709835 (E_RNA) where: Base-Base interactions energy: -740.644 where: short stacking energy: -296.269 Base-Backbone interact. energy: -1.247 local terms energy: -335.818917 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -88.832 Dist. restrs. and SS energy: 47.523 (S_DIST_RNA) chem. 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: -1628.356588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.356588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.745167 (E_RNA) where: Base-Base interactions energy: -1166.295 where: short stacking energy: -492.597 Base-Backbone interact. energy: -0.757 local terms energy: -501.694060 where: bonds (distance) C4'-P energy: -86.621 bonds (distance) P-C4' energy: -89.572 flat angles C4'-P-C4' energy: -97.177 flat angles P-C4'-P energy: -66.876 tors. eta vs tors. theta energy: -161.447 Dist. restrs. and SS energy: 40.389 (S_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: -1603.437351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.437351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.545784 (E_RNA) where: Base-Base interactions energy: -1141.890 where: short stacking energy: -469.299 Base-Backbone interact. energy: -1.547 local terms energy: -495.108416 where: bonds (distance) C4'-P energy: -85.166 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -103.854 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -155.624 Dist. restrs. and SS energy: 35.108 (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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1539.277290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.277290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.676538 (E_RNA) where: Base-Base interactions energy: -1082.274 where: short stacking energy: -453.473 Base-Backbone interact. energy: -0.354 local terms energy: -492.048741 where: bonds (distance) C4'-P energy: -90.415 bonds (distance) P-C4' energy: -89.205 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -154.316 Dist. restrs. and SS energy: 35.399 (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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1480.953440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.953440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.559447 (E_RNA) where: Base-Base interactions energy: -1038.535 where: short stacking energy: -433.372 Base-Backbone interact. energy: -0.696 local terms energy: -478.328106 where: bonds (distance) C4'-P energy: -79.845 bonds (distance) P-C4' energy: -86.624 flat angles C4'-P-C4' energy: -105.047 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -146.244 Dist. restrs. and SS energy: 36.606 (S_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: 476 Temperature: 1.100000 Total energy: -1458.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.466690 (E_RNA) where: Base-Base interactions energy: -1004.907 where: short stacking energy: -440.396 Base-Backbone interact. energy: 0.437 local terms energy: -483.997258 where: bonds (distance) C4'-P energy: -77.900 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -98.763 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -152.984 Dist. restrs. and SS energy: 29.558 (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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1369.481230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.481230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.756587 (E_RNA) where: Base-Base interactions energy: -960.961 where: short stacking energy: -412.177 Base-Backbone interact. energy: -3.162 local terms energy: -448.633864 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -94.237 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -136.930 Dist. restrs. and SS energy: 43.275 (S_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: 476 Temperature: 1.200000 Total energy: -1346.295890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.295890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.190420 (E_RNA) where: Base-Base interactions energy: -974.873 where: short stacking energy: -411.506 Base-Backbone interact. energy: 5.364 local terms energy: -411.682058 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -86.519 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -137.487 Dist. restrs. and SS energy: 34.895 (S_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: 476 Temperature: 1.250000 Total energy: -1263.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.204339 (E_RNA) where: Base-Base interactions energy: -878.178 where: short stacking energy: -358.914 Base-Backbone interact. energy: -2.971 local terms energy: -416.055367 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -81.399 flat angles C4'-P-C4' energy: -83.979 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -129.395 Dist. restrs. and SS energy: 33.738 (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: 476 Temperature: 1.300000 Total energy: -1267.543320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.543320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.297179 (E_RNA) where: Base-Base interactions energy: -930.233 where: short stacking energy: -383.852 Base-Backbone interact. energy: 0.938 local terms energy: -381.002141 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -85.556 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -128.860 Dist. restrs. and SS energy: 42.754 (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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1010.003305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.003305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.969344 (E_RNA) where: Base-Base interactions energy: -697.468 where: short stacking energy: -290.824 Base-Backbone interact. energy: -1.289 local terms energy: -362.211956 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -79.220 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -96.124 Dist. restrs. and SS energy: 50.966 (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: 477 Temperature: 0.900000 Total energy: -1627.414472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.414472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.496157 (E_RNA) where: Base-Base interactions energy: -1166.381 where: short stacking energy: -482.741 Base-Backbone interact. energy: -1.389 local terms energy: -504.725941 where: bonds (distance) C4'-P energy: -91.112 bonds (distance) P-C4' energy: -96.480 flat angles C4'-P-C4' energy: -104.482 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -155.248 Dist. restrs. and SS energy: 45.082 (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: 477 Temperature: 0.950000 Total energy: -1581.216886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.216886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.771444 (E_RNA) where: Base-Base interactions energy: -1108.366 where: short stacking energy: -469.801 Base-Backbone interact. energy: -0.510 local terms energy: -505.895572 where: bonds (distance) C4'-P energy: -86.302 bonds (distance) P-C4' energy: -84.926 flat angles C4'-P-C4' energy: -102.971 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -158.828 Dist. restrs. and SS energy: 33.555 (S_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: 477 Temperature: 1.000000 Total energy: -1538.758379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.758379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.429017 (E_RNA) where: Base-Base interactions energy: -1112.891 where: short stacking energy: -467.017 Base-Backbone interact. energy: 1.726 local terms energy: -462.264343 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -68.049 flat angles C4'-P-C4' energy: -94.396 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -158.796 Dist. restrs. and SS energy: 34.671 (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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1470.591599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.591599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.430364 (E_RNA) where: Base-Base interactions energy: -1049.521 where: short stacking energy: -437.137 Base-Backbone interact. energy: -0.020 local terms energy: -454.889699 where: bonds (distance) C4'-P energy: -94.707 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -92.655 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -130.952 Dist. restrs. and SS energy: 33.839 (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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1461.358007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.358007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.299997 (E_RNA) where: Base-Base interactions energy: -1019.140 where: short stacking energy: -447.750 Base-Backbone interact. energy: 0.012 local terms energy: -474.171745 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -96.351 flat angles P-C4'-P energy: -71.221 tors. eta vs tors. theta energy: -152.635 Dist. restrs. and SS energy: 31.942 (S_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: 477 Temperature: 1.150000 Total energy: -1357.567641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.567641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.710840 (E_RNA) where: Base-Base interactions energy: -955.227 where: short stacking energy: -414.338 Base-Backbone interact. energy: -1.408 local terms energy: -446.075697 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -75.185 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 45.143 (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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1318.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.929980 (E_RNA) where: Base-Base interactions energy: -932.265 where: short stacking energy: -381.857 Base-Backbone interact. energy: -2.719 local terms energy: -416.946358 where: bonds (distance) C4'-P energy: -80.187 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -84.261 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -125.804 Dist. restrs. and SS energy: 33.487 (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: 477 Temperature: 1.250000 Total energy: -1282.757821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.757821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.625650 (E_RNA) where: Base-Base interactions energy: -880.807 where: short stacking energy: -378.296 Base-Backbone interact. energy: -1.164 local terms energy: -440.655083 where: bonds (distance) C4'-P energy: -85.515 bonds (distance) P-C4' energy: -73.145 flat angles C4'-P-C4' energy: -91.779 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -133.905 Dist. restrs. and SS energy: 39.868 (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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1230.386336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.386336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.170197 (E_RNA) where: Base-Base interactions energy: -859.806 where: short stacking energy: -367.369 Base-Backbone interact. energy: 3.725 local terms energy: -408.089511 where: bonds (distance) C4'-P energy: -67.066 bonds (distance) P-C4' energy: -74.711 flat angles C4'-P-C4' energy: -81.132 flat angles P-C4'-P energy: -55.306 tors. eta vs tors. theta energy: -129.875 Dist. restrs. and SS energy: 33.784 (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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -993.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.968934 (E_RNA) where: Base-Base interactions energy: -693.012 where: short stacking energy: -287.059 Base-Backbone interact. energy: 1.333 local terms energy: -346.289944 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -86.267 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: 44.486 (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: 478 Temperature: 0.900000 Total energy: -1636.840896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.840896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.569304 (E_RNA) where: Base-Base interactions energy: -1166.720 where: short stacking energy: -491.943 Base-Backbone interact. energy: -0.803 local terms energy: -510.046867 where: bonds (distance) C4'-P energy: -88.895 bonds (distance) P-C4' energy: -79.010 flat angles C4'-P-C4' energy: -107.124 flat angles P-C4'-P energy: -69.238 tors. eta vs tors. theta energy: -165.780 Dist. restrs. and SS energy: 40.728 (S_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: -1585.564946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.564946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.971102 (E_RNA) where: Base-Base interactions energy: -1116.746 where: short stacking energy: -456.737 Base-Backbone interact. energy: 1.967 local terms energy: -501.191498 where: bonds (distance) C4'-P energy: -83.049 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -156.070 Dist. restrs. and SS energy: 30.406 (S_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: 478 Temperature: 1.000000 Total energy: -1541.954573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.954573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.193756 (E_RNA) where: Base-Base interactions energy: -1094.821 where: short stacking energy: -435.080 Base-Backbone interact. energy: 0.058 local terms energy: -478.430614 where: bonds (distance) C4'-P energy: -89.035 bonds (distance) P-C4' energy: -80.674 flat angles C4'-P-C4' energy: -96.653 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -148.803 Dist. restrs. and SS energy: 31.239 (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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1442.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.372163 (E_RNA) where: Base-Base interactions energy: -1026.334 where: short stacking energy: -438.285 Base-Backbone interact. energy: -1.258 local terms energy: -453.779864 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -87.214 flat angles C4'-P-C4' energy: -99.110 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -139.334 Dist. restrs. and SS energy: 38.503 (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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1485.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.749651 (E_RNA) where: Base-Base interactions energy: -1062.968 where: short stacking energy: -447.498 Base-Backbone interact. energy: -2.639 local terms energy: -461.143492 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -79.380 flat angles C4'-P-C4' energy: -92.164 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -150.382 Dist. restrs. and SS energy: 41.607 (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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1374.751660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.751660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.543692 (E_RNA) where: Base-Base interactions energy: -970.187 where: short stacking energy: -404.346 Base-Backbone interact. energy: 1.572 local terms energy: -445.928871 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -91.629 flat angles P-C4'-P energy: -64.469 tors. eta vs tors. theta energy: -135.436 Dist. restrs. and SS energy: 39.792 (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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1395.511066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.511066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.199666 (E_RNA) where: Base-Base interactions energy: -972.868 where: short stacking energy: -417.463 Base-Backbone interact. energy: -1.962 local terms energy: -449.370126 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -89.033 flat angles P-C4'-P energy: -62.432 tors. eta vs tors. theta energy: -145.990 Dist. restrs. and SS energy: 28.689 (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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1277.843868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.843868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.914308 (E_RNA) where: Base-Base interactions energy: -918.907 where: short stacking energy: -384.373 Base-Backbone interact. energy: -0.890 local terms energy: -399.117272 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -83.013 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -128.621 Dist. restrs. and SS energy: 41.070 (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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1286.069815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.069815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.847149 (E_RNA) where: Base-Base interactions energy: -926.500 where: short stacking energy: -371.989 Base-Backbone interact. energy: 6.836 local terms energy: -401.183033 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -140.063 Dist. restrs. and SS energy: 34.777 (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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1024.645409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.645409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.890928 (E_RNA) where: Base-Base interactions energy: -741.861 where: short stacking energy: -289.500 Base-Backbone interact. energy: 2.500 local terms energy: -336.529401 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -95.739 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: 51.246 (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: 479 Temperature: 0.900000 Total energy: -1625.505827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.505827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.364829 (E_RNA) where: Base-Base interactions energy: -1156.141 where: short stacking energy: -496.204 Base-Backbone interact. energy: -0.213 local terms energy: -518.010658 where: bonds (distance) C4'-P energy: -81.590 bonds (distance) P-C4' energy: -85.293 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -165.146 Dist. restrs. and SS energy: 48.859 (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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1594.487511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.487511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.667719 (E_RNA) where: Base-Base interactions energy: -1138.541 where: short stacking energy: -481.789 Base-Backbone interact. energy: -2.130 local terms energy: -482.996523 where: bonds (distance) C4'-P energy: -87.464 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -61.525 tors. eta vs tors. theta energy: -156.918 Dist. restrs. and SS energy: 29.180 (S_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: 479 Temperature: 1.000000 Total energy: -1540.431981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.632113 (E_RNA) where: Base-Base interactions energy: -1098.562 where: short stacking energy: -456.585 Base-Backbone interact. energy: 0.535 local terms energy: -479.605510 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -89.402 flat angles C4'-P-C4' energy: -95.821 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -154.650 Dist. restrs. and SS energy: 37.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1493.915753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.915753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.693106 (E_RNA) where: Base-Base interactions energy: -1055.267 where: short stacking energy: -442.402 Base-Backbone interact. energy: -1.072 local terms energy: -470.353879 where: bonds (distance) C4'-P energy: -79.064 bonds (distance) P-C4' energy: -85.088 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -68.297 tors. eta vs tors. theta energy: -150.059 Dist. restrs. and SS energy: 32.777 (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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1408.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.342570 (E_RNA) where: Base-Base interactions energy: -981.074 where: short stacking energy: -426.311 Base-Backbone interact. energy: 3.616 local terms energy: -464.884447 where: bonds (distance) C4'-P energy: -80.567 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -96.560 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -136.859 Dist. restrs. and SS energy: 34.089 (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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1402.794721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.794721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.121846 (E_RNA) where: Base-Base interactions energy: -985.378 where: short stacking energy: -417.089 Base-Backbone interact. energy: -0.026 local terms energy: -452.717820 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -99.721 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -138.013 Dist. restrs. and SS energy: 35.327 (S_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: 479 Temperature: 1.200000 Total energy: -1380.690642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.740465 (E_RNA) where: Base-Base interactions energy: -982.220 where: short stacking energy: -409.226 Base-Backbone interact. energy: -0.468 local terms energy: -436.052500 where: bonds (distance) C4'-P energy: -77.106 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -99.634 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -134.931 Dist. restrs. and SS energy: 38.050 (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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1301.091974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.091974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.488844 (E_RNA) where: Base-Base interactions energy: -927.149 where: short stacking energy: -385.125 Base-Backbone interact. energy: -0.431 local terms energy: -407.909443 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -70.221 flat angles C4'-P-C4' energy: -92.924 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -129.355 Dist. restrs. and SS energy: 34.397 (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: 479 Temperature: 1.300000 Total energy: -1252.562362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.127230 (E_RNA) where: Base-Base interactions energy: -896.870 where: short stacking energy: -365.965 Base-Backbone interact. energy: -2.408 local terms energy: -394.849322 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -116.473 Dist. restrs. and SS energy: 41.565 (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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -991.688960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.688960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.119891 (E_RNA) where: Base-Base interactions energy: -702.881 where: short stacking energy: -280.975 Base-Backbone interact. energy: 0.307 local terms energy: -333.545935 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -100.028 Dist. restrs. and SS energy: 44.431 (S_DIST_RNA) chem. 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: -1643.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.600705 (E_RNA) where: Base-Base interactions energy: -1155.964 where: short stacking energy: -496.693 Base-Backbone interact. energy: -1.070 local terms energy: -531.567052 where: bonds (distance) C4'-P energy: -83.920 bonds (distance) P-C4' energy: -86.856 flat angles C4'-P-C4' energy: -113.231 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -172.785 Dist. restrs. and SS energy: 44.604 (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: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1627.378150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.378150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.931709 (E_RNA) where: Base-Base interactions energy: -1159.753 where: short stacking energy: -483.725 Base-Backbone interact. energy: -1.014 local terms energy: -499.164642 where: bonds (distance) C4'-P energy: -80.637 bonds (distance) P-C4' energy: -82.731 flat angles C4'-P-C4' energy: -100.604 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -164.180 Dist. restrs. and SS energy: 32.554 (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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1551.091184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.091184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.186694 (E_RNA) where: Base-Base interactions energy: -1065.895 where: short stacking energy: -441.289 Base-Backbone interact. energy: -1.271 local terms energy: -516.021137 where: bonds (distance) C4'-P energy: -105.347 bonds (distance) P-C4' energy: -89.501 flat angles C4'-P-C4' energy: -101.089 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -154.691 Dist. restrs. and SS energy: 32.096 (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: 480 Temperature: 1.050000 Total energy: -1491.281648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.281648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.742499 (E_RNA) where: Base-Base interactions energy: -1060.515 where: short stacking energy: -447.580 Base-Backbone interact. energy: 0.963 local terms energy: -463.190709 where: bonds (distance) C4'-P energy: -74.154 bonds (distance) P-C4' energy: -72.798 flat angles C4'-P-C4' energy: -97.919 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -160.580 Dist. restrs. and SS energy: 31.461 (S_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: 480 Temperature: 1.100000 Total energy: -1455.997198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.997198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.977727 (E_RNA) where: Base-Base interactions energy: -1027.140 where: short stacking energy: -432.718 Base-Backbone interact. energy: -0.230 local terms energy: -461.607595 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -96.583 flat angles P-C4'-P energy: -68.129 tors. eta vs tors. theta energy: -150.023 Dist. restrs. and SS energy: 32.981 (S_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: 480 Temperature: 1.150000 Total energy: -1409.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.664689 (E_RNA) where: Base-Base interactions energy: -998.710 where: short stacking energy: -429.717 Base-Backbone interact. energy: -2.424 local terms energy: -441.530581 where: bonds (distance) C4'-P energy: -74.085 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -107.660 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -140.493 Dist. restrs. and SS energy: 33.396 (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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1353.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.923746 (E_RNA) where: Base-Base interactions energy: -987.012 where: short stacking energy: -411.384 Base-Backbone interact. energy: -0.009 local terms energy: -404.902780 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -80.334 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -139.098 Dist. restrs. and SS energy: 38.271 (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: 480 Temperature: 1.250000 Total energy: -1288.102985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.102985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.740856 (E_RNA) where: Base-Base interactions energy: -933.455 where: short stacking energy: -385.496 Base-Backbone interact. energy: -1.290 local terms energy: -392.996324 where: bonds (distance) C4'-P energy: -74.623 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -91.271 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -127.359 Dist. restrs. and SS energy: 39.638 (S_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: 480 Temperature: 1.300000 Total energy: -1223.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.814481 (E_RNA) where: Base-Base interactions energy: -882.733 where: short stacking energy: -359.458 Base-Backbone interact. energy: -1.225 local terms energy: -386.856418 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -120.892 Dist. restrs. and SS energy: 47.453 (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: 480 Temperature: 1.350000 Total energy: -996.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.556338 (E_RNA) where: Base-Base interactions energy: -711.342 where: short stacking energy: -287.469 Base-Backbone interact. energy: 1.930 local terms energy: -341.144833 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: 54.528 (S_DIST_RNA) chem. 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: -1631.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.990479 (E_RNA) where: Base-Base interactions energy: -1146.611 where: short stacking energy: -484.834 Base-Backbone interact. energy: -0.843 local terms energy: -526.536423 where: bonds (distance) C4'-P energy: -90.130 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -102.768 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -165.858 Dist. restrs. and SS energy: 42.003 (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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1611.822271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.822271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.194475 (E_RNA) where: Base-Base interactions energy: -1108.955 where: short stacking energy: -472.730 Base-Backbone interact. energy: 0.026 local terms energy: -537.265858 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -111.633 flat angles P-C4'-P energy: -73.687 tors. eta vs tors. theta energy: -168.276 Dist. restrs. and SS energy: 34.372 (S_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: 481 Temperature: 1.000000 Total energy: -1525.826134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.826134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.163400 (E_RNA) where: Base-Base interactions energy: -1068.239 where: short stacking energy: -453.887 Base-Backbone interact. energy: -1.333 local terms energy: -488.590702 where: bonds (distance) C4'-P energy: -98.127 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -97.019 flat angles P-C4'-P energy: -54.612 tors. eta vs tors. theta energy: -157.859 Dist. restrs. and SS energy: 32.337 (S_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: 481 Temperature: 1.050000 Total energy: -1499.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.562384 (E_RNA) where: Base-Base interactions energy: -1062.598 where: short stacking energy: -438.259 Base-Backbone interact. energy: 1.541 local terms energy: -473.505508 where: bonds (distance) C4'-P energy: -84.631 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -109.570 flat angles P-C4'-P energy: -63.517 tors. eta vs tors. theta energy: -143.306 Dist. restrs. and SS energy: 34.683 (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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1463.126794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.126794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.167013 (E_RNA) where: Base-Base interactions energy: -1025.113 where: short stacking energy: -427.446 Base-Backbone interact. energy: -1.250 local terms energy: -468.803758 where: bonds (distance) C4'-P energy: -78.775 bonds (distance) P-C4' energy: -87.457 flat angles C4'-P-C4' energy: -92.066 flat angles P-C4'-P energy: -62.377 tors. eta vs tors. theta energy: -148.129 Dist. restrs. and SS energy: 32.040 (S_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: 481 Temperature: 1.150000 Total energy: -1394.920275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.920275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.760082 (E_RNA) where: Base-Base interactions energy: -970.817 where: short stacking energy: -418.167 Base-Backbone interact. energy: -0.754 local terms energy: -455.189496 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -89.684 flat angles C4'-P-C4' energy: -88.675 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -139.193 Dist. restrs. and SS energy: 31.840 (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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1342.207004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.207004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.774069 (E_RNA) where: Base-Base interactions energy: -926.087 where: short stacking energy: -384.359 Base-Backbone interact. energy: -2.821 local terms energy: -447.866501 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -88.804 flat angles P-C4'-P energy: -69.723 tors. eta vs tors. theta energy: -139.350 Dist. restrs. and SS energy: 34.567 (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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1305.573643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.573643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.423082 (E_RNA) where: Base-Base interactions energy: -937.072 where: short stacking energy: -396.975 Base-Backbone interact. energy: -0.081 local terms energy: -406.269501 where: bonds (distance) C4'-P energy: -74.446 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -88.588 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -130.019 Dist. restrs. and SS energy: 37.849 (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: 481 Temperature: 1.300000 Total energy: -1217.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.193355 (E_RNA) where: Base-Base interactions energy: -871.527 where: short stacking energy: -354.109 Base-Backbone interact. energy: -0.794 local terms energy: -384.872821 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -94.954 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -124.565 Dist. restrs. and SS energy: 39.359 (S_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: 481 Temperature: 1.350000 Total energy: -1002.879930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.879930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.786995 (E_RNA) where: Base-Base interactions energy: -715.300 where: short stacking energy: -286.000 Base-Backbone interact. energy: -0.003 local terms energy: -350.484453 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -96.447 Dist. restrs. and SS energy: 62.907 (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: 482 Temperature: 0.900000 Total energy: -1621.291414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.557133 (E_RNA) where: Base-Base interactions energy: -1143.036 where: short stacking energy: -483.936 Base-Backbone interact. energy: -0.444 local terms energy: -523.076625 where: bonds (distance) C4'-P energy: -85.986 bonds (distance) P-C4' energy: -93.931 flat angles C4'-P-C4' energy: -102.668 flat angles P-C4'-P energy: -80.964 tors. eta vs tors. theta energy: -159.527 Dist. restrs. and SS energy: 45.266 (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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1611.441213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.441213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.567302 (E_RNA) where: Base-Base interactions energy: -1126.324 where: short stacking energy: -465.341 Base-Backbone interact. energy: -0.739 local terms energy: -514.503509 where: bonds (distance) C4'-P energy: -97.317 bonds (distance) P-C4' energy: -79.761 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -159.936 Dist. restrs. and SS energy: 30.126 (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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1544.025403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.025403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.942103 (E_RNA) where: Base-Base interactions energy: -1071.794 where: short stacking energy: -460.001 Base-Backbone interact. energy: 1.745 local terms energy: -504.893521 where: bonds (distance) C4'-P energy: -97.003 bonds (distance) P-C4' energy: -86.960 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -152.093 Dist. restrs. and SS energy: 30.917 (S_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: 482 Temperature: 1.050000 Total energy: -1516.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.625573 (E_RNA) where: Base-Base interactions energy: -1084.856 where: short stacking energy: -452.679 Base-Backbone interact. energy: 0.590 local terms energy: -470.359832 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -69.749 flat angles C4'-P-C4' energy: -97.036 flat angles P-C4'-P energy: -69.640 tors. eta vs tors. theta energy: -149.777 Dist. restrs. and SS energy: 37.921 (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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1469.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.377381 (E_RNA) where: Base-Base interactions energy: -1036.064 where: short stacking energy: -409.988 Base-Backbone interact. energy: -1.497 local terms energy: -464.816070 where: bonds (distance) C4'-P energy: -86.934 bonds (distance) P-C4' energy: -78.598 flat angles C4'-P-C4' energy: -97.983 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -146.524 Dist. restrs. and SS energy: 33.246 (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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1389.342569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.342569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.310136 (E_RNA) where: Base-Base interactions energy: -972.117 where: short stacking energy: -398.892 Base-Backbone interact. energy: 3.005 local terms energy: -450.197710 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -85.876 flat angles C4'-P-C4' energy: -91.465 flat angles P-C4'-P energy: -68.920 tors. eta vs tors. theta energy: -132.929 Dist. restrs. and SS energy: 29.968 (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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1288.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.885623 (E_RNA) where: Base-Base interactions energy: -893.654 where: short stacking energy: -361.994 Base-Backbone interact. energy: -0.558 local terms energy: -427.673343 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -73.838 flat angles C4'-P-C4' energy: -100.959 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -126.095 Dist. restrs. and SS energy: 33.168 (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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1340.960307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.960307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.308617 (E_RNA) where: Base-Base interactions energy: -945.973 where: short stacking energy: -387.254 Base-Backbone interact. energy: -0.012 local terms energy: -428.323360 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -85.612 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -125.546 Dist. restrs. and SS energy: 33.348 (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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1185.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.698951 (E_RNA) where: Base-Base interactions energy: -848.371 where: short stacking energy: -351.911 Base-Backbone interact. energy: 1.597 local terms energy: -384.924035 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -94.091 flat angles P-C4'-P energy: -59.060 tors. eta vs tors. theta energy: -112.711 Dist. restrs. and SS energy: 46.295 (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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -986.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.671093 (E_RNA) where: Base-Base interactions energy: -699.897 where: short stacking energy: -291.778 Base-Backbone interact. energy: -3.592 local terms energy: -336.181388 where: bonds (distance) C4'-P energy: -67.631 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 52.955 (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: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1628.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.620863 (E_RNA) where: Base-Base interactions energy: -1164.641 where: short stacking energy: -487.071 Base-Backbone interact. energy: -0.445 local terms energy: -506.535552 where: bonds (distance) C4'-P energy: -75.184 bonds (distance) P-C4' energy: -93.396 flat angles C4'-P-C4' energy: -104.716 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -160.158 Dist. restrs. and SS energy: 43.195 (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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1600.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.374422 (E_RNA) where: Base-Base interactions energy: -1110.503 where: short stacking energy: -461.798 Base-Backbone interact. energy: -0.360 local terms energy: -523.511875 where: bonds (distance) C4'-P energy: -97.082 bonds (distance) P-C4' energy: -86.209 flat angles C4'-P-C4' energy: -103.174 flat angles P-C4'-P energy: -77.206 tors. eta vs tors. theta energy: -159.841 Dist. restrs. and SS energy: 33.908 (S_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: 483 Temperature: 1.000000 Total energy: -1559.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.358432 (E_RNA) where: Base-Base interactions energy: -1103.569 where: short stacking energy: -451.478 Base-Backbone interact. energy: -0.708 local terms energy: -484.081460 where: bonds (distance) C4'-P energy: -90.480 bonds (distance) P-C4' energy: -77.740 flat angles C4'-P-C4' energy: -99.754 flat angles P-C4'-P energy: -64.072 tors. eta vs tors. theta energy: -152.036 Dist. restrs. and SS energy: 28.858 (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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1491.742173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.742173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.206044 (E_RNA) where: Base-Base interactions energy: -1063.669 where: short stacking energy: -451.932 Base-Backbone interact. energy: 0.062 local terms energy: -461.598778 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -147.154 Dist. restrs. and SS energy: 33.464 (S_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: 483 Temperature: 1.100000 Total energy: -1484.512121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.512121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.853810 (E_RNA) where: Base-Base interactions energy: -1058.626 where: short stacking energy: -443.344 Base-Backbone interact. energy: -0.322 local terms energy: -456.905805 where: bonds (distance) C4'-P energy: -81.143 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -88.304 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -154.380 Dist. restrs. and SS energy: 31.342 (S_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: 483 Temperature: 1.150000 Total energy: -1390.126425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.126425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.615245 (E_RNA) where: Base-Base interactions energy: -990.947 where: short stacking energy: -411.410 Base-Backbone interact. energy: -0.650 local terms energy: -430.018322 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -85.317 flat angles C4'-P-C4' energy: -97.110 flat angles P-C4'-P energy: -60.866 tors. eta vs tors. theta energy: -132.820 Dist. restrs. and SS energy: 31.489 (S_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: 483 Temperature: 1.200000 Total energy: -1294.646982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.646982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.995080 (E_RNA) where: Base-Base interactions energy: -912.650 where: short stacking energy: -376.706 Base-Backbone interact. energy: -0.273 local terms energy: -414.071688 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -70.680 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -130.520 Dist. restrs. and SS energy: 32.348 (S_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: 483 Temperature: 1.250000 Total energy: -1351.926765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.926765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.821870 (E_RNA) where: Base-Base interactions energy: -960.311 where: short stacking energy: -397.389 Base-Backbone interact. energy: -0.507 local terms energy: -430.004404 where: bonds (distance) C4'-P energy: -74.269 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -92.274 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -136.770 Dist. restrs. and SS energy: 38.895 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1172.652913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.652913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.015858 (E_RNA) where: Base-Base interactions energy: -834.400 where: short stacking energy: -353.333 Base-Backbone interact. energy: 0.864 local terms energy: -387.479063 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -77.903 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -123.868 Dist. restrs. and SS energy: 48.363 (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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1050.996554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.996554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.394643 (E_RNA) where: Base-Base interactions energy: -722.941 where: short stacking energy: -306.074 Base-Backbone interact. energy: -0.375 local terms energy: -369.078278 where: bonds (distance) C4'-P energy: -67.931 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -79.999 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -102.764 Dist. restrs. and SS energy: 41.398 (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: 484 Temperature: 0.900000 Total energy: -1629.407684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.407684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.799056 (E_RNA) where: Base-Base interactions energy: -1137.105 where: short stacking energy: -482.057 Base-Backbone interact. energy: -1.318 local terms energy: -527.376549 where: bonds (distance) C4'-P energy: -90.973 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -109.337 flat angles P-C4'-P energy: -73.695 tors. eta vs tors. theta energy: -160.890 Dist. restrs. and SS energy: 36.391 (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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1595.113704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.113704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.326239 (E_RNA) where: Base-Base interactions energy: -1125.224 where: short stacking energy: -483.182 Base-Backbone interact. energy: 2.571 local terms energy: -511.673603 where: bonds (distance) C4'-P energy: -85.698 bonds (distance) P-C4' energy: -80.631 flat angles C4'-P-C4' energy: -108.198 flat angles P-C4'-P energy: -72.554 tors. eta vs tors. theta energy: -164.593 Dist. restrs. and SS energy: 39.213 (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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1563.519683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.519683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.732563 (E_RNA) where: Base-Base interactions energy: -1097.318 where: short stacking energy: -473.196 Base-Backbone interact. energy: -3.477 local terms energy: -489.937876 where: bonds (distance) C4'-P energy: -80.179 bonds (distance) P-C4' energy: -77.574 flat angles C4'-P-C4' energy: -105.650 flat angles P-C4'-P energy: -68.589 tors. eta vs tors. theta energy: -157.945 Dist. restrs. and SS energy: 27.213 (S_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: 484 Temperature: 1.050000 Total energy: -1487.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.473205 (E_RNA) where: Base-Base interactions energy: -1032.375 where: short stacking energy: -437.383 Base-Backbone interact. energy: -1.116 local terms energy: -490.982305 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -82.370 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -151.592 Dist. restrs. and SS energy: 37.292 (S_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: 484 Temperature: 1.100000 Total energy: -1489.429076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.429076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.021438 (E_RNA) where: Base-Base interactions energy: -1052.250 where: short stacking energy: -423.015 Base-Backbone interact. energy: -1.848 local terms energy: -468.923405 where: bonds (distance) C4'-P energy: -90.578 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -98.079 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -145.894 Dist. restrs. and SS energy: 33.592 (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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1399.667388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.667388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.153429 (E_RNA) where: Base-Base interactions energy: -1004.782 where: short stacking energy: -426.544 Base-Backbone interact. energy: -1.362 local terms energy: -435.010119 where: bonds (distance) C4'-P energy: -72.662 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -85.597 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -139.494 Dist. restrs. and SS energy: 41.486 (S_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: 484 Temperature: 1.200000 Total energy: -1315.482013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.482013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.459509 (E_RNA) where: Base-Base interactions energy: -926.867 where: short stacking energy: -367.394 Base-Backbone interact. energy: -0.729 local terms energy: -422.863897 where: bonds (distance) C4'-P energy: -72.619 bonds (distance) P-C4' energy: -86.420 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -128.154 Dist. restrs. and SS energy: 34.977 (S_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: 484 Temperature: 1.250000 Total energy: -1305.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.195724 (E_RNA) where: Base-Base interactions energy: -938.287 where: short stacking energy: -389.144 Base-Backbone interact. energy: 0.309 local terms energy: -400.217797 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -66.263 flat angles C4'-P-C4' energy: -81.426 flat angles P-C4'-P energy: -61.379 tors. eta vs tors. theta energy: -130.589 Dist. restrs. and SS energy: 32.795 (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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1185.914702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.914702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.187316 (E_RNA) where: Base-Base interactions energy: -831.094 where: short stacking energy: -349.408 Base-Backbone interact. energy: 2.382 local terms energy: -403.475093 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -62.833 tors. eta vs tors. theta energy: -130.914 Dist. restrs. and SS energy: 46.273 (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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1026.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.843118 (E_RNA) where: Base-Base interactions energy: -718.869 where: short stacking energy: -271.909 Base-Backbone interact. energy: 3.364 local terms energy: -358.337878 where: bonds (distance) C4'-P energy: -69.635 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 47.702 (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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1636.392410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.392410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.546349 (E_RNA) where: Base-Base interactions energy: -1141.186 where: short stacking energy: -475.973 Base-Backbone interact. energy: -0.274 local terms energy: -529.086689 where: bonds (distance) C4'-P energy: -102.749 bonds (distance) P-C4' energy: -88.353 flat angles C4'-P-C4' energy: -107.324 flat angles P-C4'-P energy: -70.935 tors. eta vs tors. theta energy: -159.726 Dist. restrs. and SS energy: 34.154 (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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1611.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.445683 (E_RNA) where: Base-Base interactions energy: -1135.034 where: short stacking energy: -474.967 Base-Backbone interact. energy: -2.029 local terms energy: -517.382183 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -86.489 flat angles C4'-P-C4' energy: -108.078 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -164.364 Dist. restrs. and SS energy: 42.994 (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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1550.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.721113 (E_RNA) where: Base-Base interactions energy: -1098.499 where: short stacking energy: -484.129 Base-Backbone interact. energy: -1.109 local terms energy: -484.112390 where: bonds (distance) C4'-P energy: -85.401 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -100.671 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -166.936 Dist. restrs. and SS energy: 33.276 (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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1523.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.332626 (E_RNA) where: Base-Base interactions energy: -1057.603 where: short stacking energy: -433.094 Base-Backbone interact. energy: -1.873 local terms energy: -499.856642 where: bonds (distance) C4'-P energy: -88.554 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -109.641 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -156.635 Dist. restrs. and SS energy: 35.801 (S_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: 485 Temperature: 1.100000 Total energy: -1481.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.312934 (E_RNA) where: Base-Base interactions energy: -1046.014 where: short stacking energy: -445.245 Base-Backbone interact. energy: 0.264 local terms energy: -471.562723 where: bonds (distance) C4'-P energy: -78.426 bonds (distance) P-C4' energy: -92.312 flat angles C4'-P-C4' energy: -96.470 flat angles P-C4'-P energy: -64.613 tors. eta vs tors. theta energy: -139.741 Dist. restrs. and SS energy: 35.818 (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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1420.336101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.336101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.798083 (E_RNA) where: Base-Base interactions energy: -1015.442 where: short stacking energy: -430.841 Base-Backbone interact. energy: -0.208 local terms energy: -444.147982 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -80.134 flat angles C4'-P-C4' energy: -80.285 flat angles P-C4'-P energy: -66.432 tors. eta vs tors. theta energy: -143.490 Dist. restrs. and SS energy: 39.462 (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: 485 Temperature: 1.200000 Total energy: -1282.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.359014 (E_RNA) where: Base-Base interactions energy: -886.392 where: short stacking energy: -357.221 Base-Backbone interact. energy: -0.864 local terms energy: -432.102830 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -84.991 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -128.553 Dist. restrs. and SS energy: 36.446 (S_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: 485 Temperature: 1.250000 Total energy: -1309.968232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.968232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.881542 (E_RNA) where: Base-Base interactions energy: -912.051 where: short stacking energy: -382.722 Base-Backbone interact. energy: -1.248 local terms energy: -426.582411 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -135.285 Dist. restrs. and SS energy: 29.913 (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: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1200.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.904557 (E_RNA) where: Base-Base interactions energy: -827.284 where: short stacking energy: -339.376 Base-Backbone interact. energy: -1.399 local terms energy: -414.221380 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -95.179 flat angles P-C4'-P energy: -53.287 tors. eta vs tors. theta energy: -122.526 Dist. restrs. and SS energy: 42.023 (S_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: 485 Temperature: 1.350000 Total energy: -1074.963783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.576727 (E_RNA) where: Base-Base interactions energy: -748.798 where: short stacking energy: -287.510 Base-Backbone interact. energy: 1.081 local terms energy: -362.859350 where: bonds (distance) C4'-P energy: -71.227 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -81.247 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -98.777 Dist. restrs. and SS energy: 35.613 (S_DIST_RNA) chem. 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: -1610.516717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.516717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.256137 (E_RNA) where: Base-Base interactions energy: -1127.475 where: short stacking energy: -498.356 Base-Backbone interact. energy: -0.437 local terms energy: -524.343980 where: bonds (distance) C4'-P energy: -90.699 bonds (distance) P-C4' energy: -89.633 flat angles C4'-P-C4' energy: -107.747 flat angles P-C4'-P energy: -69.103 tors. eta vs tors. theta energy: -167.162 Dist. restrs. and SS energy: 41.739 (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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1601.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.777173 (E_RNA) where: Base-Base interactions energy: -1137.456 where: short stacking energy: -477.433 Base-Backbone interact. energy: -0.484 local terms energy: -501.837015 where: bonds (distance) C4'-P energy: -80.287 bonds (distance) P-C4' energy: -83.443 flat angles C4'-P-C4' energy: -95.798 flat angles P-C4'-P energy: -80.116 tors. eta vs tors. theta energy: -162.193 Dist. restrs. and SS energy: 37.783 (S_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: 486 Temperature: 1.000000 Total energy: -1552.085875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.085875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.617082 (E_RNA) where: Base-Base interactions energy: -1075.360 where: short stacking energy: -460.526 Base-Backbone interact. energy: -0.871 local terms energy: -504.386436 where: bonds (distance) C4'-P energy: -89.076 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -156.151 Dist. restrs. and SS energy: 28.531 (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: 486 Temperature: 1.050000 Total energy: -1524.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.130661 (E_RNA) where: Base-Base interactions energy: -1084.782 where: short stacking energy: -475.584 Base-Backbone interact. energy: 0.077 local terms energy: -473.425633 where: bonds (distance) C4'-P energy: -83.641 bonds (distance) P-C4' energy: -73.791 flat angles C4'-P-C4' energy: -96.228 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -155.549 Dist. restrs. and SS energy: 33.336 (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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1486.151944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.151944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.503975 (E_RNA) where: Base-Base interactions energy: -1067.618 where: short stacking energy: -443.779 Base-Backbone interact. energy: -0.768 local terms energy: -456.117699 where: bonds (distance) C4'-P energy: -76.225 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -97.211 flat angles P-C4'-P energy: -64.214 tors. eta vs tors. theta energy: -146.003 Dist. restrs. and SS energy: 38.352 (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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1397.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.287424 (E_RNA) where: Base-Base interactions energy: -975.246 where: short stacking energy: -400.892 Base-Backbone interact. energy: -0.843 local terms energy: -453.198519 where: bonds (distance) C4'-P energy: -78.486 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -96.241 flat angles P-C4'-P energy: -71.459 tors. eta vs tors. theta energy: -133.839 Dist. restrs. and SS energy: 32.223 (S_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: 486 Temperature: 1.200000 Total energy: -1338.736856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.736856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.685964 (E_RNA) where: Base-Base interactions energy: -921.198 where: short stacking energy: -372.795 Base-Backbone interact. energy: -0.836 local terms energy: -450.651271 where: bonds (distance) C4'-P energy: -81.515 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -94.726 flat angles P-C4'-P energy: -59.259 tors. eta vs tors. theta energy: -135.134 Dist. restrs. and SS energy: 33.949 (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: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1248.798265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.798265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.994249 (E_RNA) where: Base-Base interactions energy: -886.847 where: short stacking energy: -355.056 Base-Backbone interact. energy: -1.731 local terms energy: -396.415726 where: bonds (distance) C4'-P energy: -67.001 bonds (distance) P-C4' energy: -79.431 flat angles C4'-P-C4' energy: -90.171 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -113.933 Dist. restrs. and SS energy: 36.196 (S_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: 486 Temperature: 1.300000 Total energy: -1202.987247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.987247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.651693 (E_RNA) where: Base-Base interactions energy: -834.382 where: short stacking energy: -332.325 Base-Backbone interact. energy: -0.655 local terms energy: -413.614109 where: bonds (distance) C4'-P energy: -84.783 bonds (distance) P-C4' energy: -80.595 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -114.281 Dist. restrs. and SS energy: 45.664 (S_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: 486 Temperature: 1.350000 Total energy: -1073.281652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.281652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.986446 (E_RNA) where: Base-Base interactions energy: -746.044 where: short stacking energy: -325.290 Base-Backbone interact. energy: 1.908 local terms energy: -366.849631 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -83.327 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -105.972 Dist. restrs. and SS energy: 37.705 (S_DIST_RNA) chem. 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: -1630.509497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.509497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.966141 (E_RNA) where: Base-Base interactions energy: -1147.739 where: short stacking energy: -482.860 Base-Backbone interact. energy: -0.309 local terms energy: -523.918249 where: bonds (distance) C4'-P energy: -89.630 bonds (distance) P-C4' energy: -89.441 flat angles C4'-P-C4' energy: -104.731 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -162.327 Dist. restrs. and SS energy: 41.457 (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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1581.957999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.957999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.306101 (E_RNA) where: Base-Base interactions energy: -1108.174 where: short stacking energy: -459.454 Base-Backbone interact. energy: -2.724 local terms energy: -501.407196 where: bonds (distance) C4'-P energy: -92.210 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -96.475 flat angles P-C4'-P energy: -73.360 tors. eta vs tors. theta energy: -156.835 Dist. restrs. and SS energy: 30.348 (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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1590.523472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.523472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.341488 (E_RNA) where: Base-Base interactions energy: -1132.148 where: short stacking energy: -465.062 Base-Backbone interact. energy: 2.011 local terms energy: -491.204831 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -96.501 flat angles P-C4'-P energy: -74.859 tors. eta vs tors. theta energy: -158.867 Dist. restrs. and SS energy: 30.818 (S_DIST_RNA) chem. 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: -1494.602781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.602781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.095045 (E_RNA) where: Base-Base interactions energy: -1078.586 where: short stacking energy: -430.805 Base-Backbone interact. energy: -0.953 local terms energy: -446.556354 where: bonds (distance) C4'-P energy: -74.353 bonds (distance) P-C4' energy: -78.506 flat angles C4'-P-C4' energy: -92.335 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -153.913 Dist. restrs. and SS energy: 31.492 (S_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: 487 Temperature: 1.100000 Total energy: -1499.099636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.099636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.820107 (E_RNA) where: Base-Base interactions energy: -1068.420 where: short stacking energy: -452.134 Base-Backbone interact. energy: -0.607 local terms energy: -463.793722 where: bonds (distance) C4'-P energy: -79.763 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -96.859 flat angles P-C4'-P energy: -64.931 tors. eta vs tors. theta energy: -144.840 Dist. restrs. and SS energy: 33.720 (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: 487 Temperature: 1.150000 Total energy: -1398.420233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.420233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.770110 (E_RNA) where: Base-Base interactions energy: -988.290 where: short stacking energy: -418.498 Base-Backbone interact. energy: 0.523 local terms energy: -439.003620 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -79.649 flat angles C4'-P-C4' energy: -86.556 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -143.099 Dist. restrs. and SS energy: 28.350 (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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1361.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.488560 (E_RNA) where: Base-Base interactions energy: -952.647 where: short stacking energy: -397.695 Base-Backbone interact. energy: -2.060 local terms energy: -444.781533 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -84.305 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -62.823 tors. eta vs tors. theta energy: -136.265 Dist. restrs. and SS energy: 37.836 (S_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: 487 Temperature: 1.250000 Total energy: -1203.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.072950 (E_RNA) where: Base-Base interactions energy: -822.029 where: short stacking energy: -344.213 Base-Backbone interact. energy: 1.655 local terms energy: -418.698194 where: bonds (distance) C4'-P energy: -75.834 bonds (distance) P-C4' energy: -77.418 flat angles C4'-P-C4' energy: -91.012 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -115.077 Dist. restrs. and SS energy: 35.732 (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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1168.023635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.023635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.303656 (E_RNA) where: Base-Base interactions energy: -852.769 where: short stacking energy: -335.205 Base-Backbone interact. energy: 1.640 local terms energy: -358.174847 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -108.352 Dist. restrs. and SS energy: 41.280 (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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1060.125692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.125692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.377755 (E_RNA) where: Base-Base interactions energy: -734.782 where: short stacking energy: -310.417 Base-Backbone interact. energy: -1.381 local terms energy: -363.214670 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -57.992 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 39.252 (S_DIST_RNA) chem. 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: -1634.006266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.006266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.575456 (E_RNA) where: Base-Base interactions energy: -1157.254 where: short stacking energy: -506.740 Base-Backbone interact. energy: 0.976 local terms energy: -520.298189 where: bonds (distance) C4'-P energy: -96.481 bonds (distance) P-C4' energy: -87.744 flat angles C4'-P-C4' energy: -108.952 flat angles P-C4'-P energy: -58.734 tors. eta vs tors. theta energy: -168.387 Dist. restrs. and SS energy: 42.569 (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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1583.541952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.541952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.505666 (E_RNA) where: Base-Base interactions energy: -1116.705 where: short stacking energy: -464.282 Base-Backbone interact. energy: -2.277 local terms energy: -492.523871 where: bonds (distance) C4'-P energy: -79.977 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -99.130 flat angles P-C4'-P energy: -72.664 tors. eta vs tors. theta energy: -159.925 Dist. restrs. and SS energy: 27.964 (S_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: 488 Temperature: 1.000000 Total energy: -1585.957729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.957729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.594508 (E_RNA) where: Base-Base interactions energy: -1121.057 where: short stacking energy: -469.873 Base-Backbone interact. energy: -1.226 local terms energy: -498.311042 where: bonds (distance) C4'-P energy: -83.806 bonds (distance) P-C4' energy: -87.938 flat angles C4'-P-C4' energy: -99.071 flat angles P-C4'-P energy: -67.850 tors. eta vs tors. theta energy: -159.646 Dist. restrs. and SS energy: 34.637 (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: 488 Temperature: 1.050000 Total energy: -1510.553721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.553721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.066590 (E_RNA) where: Base-Base interactions energy: -1064.409 where: short stacking energy: -452.588 Base-Backbone interact. energy: -1.146 local terms energy: -479.510814 where: bonds (distance) C4'-P energy: -75.726 bonds (distance) P-C4' energy: -87.537 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -152.960 Dist. restrs. and SS energy: 34.513 (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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1462.488250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.488250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.210717 (E_RNA) where: Base-Base interactions energy: -1032.675 where: short stacking energy: -429.120 Base-Backbone interact. energy: -1.142 local terms energy: -465.393917 where: bonds (distance) C4'-P energy: -82.627 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -99.070 flat angles P-C4'-P energy: -64.070 tors. eta vs tors. theta energy: -145.561 Dist. restrs. and SS energy: 36.722 (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: 488 Temperature: 1.150000 Total energy: -1415.417072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.417072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.513062 (E_RNA) where: Base-Base interactions energy: -995.567 where: short stacking energy: -418.750 Base-Backbone interact. energy: 1.230 local terms energy: -451.176750 where: bonds (distance) C4'-P energy: -81.966 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -98.524 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -136.644 Dist. restrs. and SS energy: 30.096 (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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1341.452152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.452152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.247638 (E_RNA) where: Base-Base interactions energy: -947.860 where: short stacking energy: -400.602 Base-Backbone interact. energy: -0.655 local terms energy: -432.732613 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -66.134 flat angles C4'-P-C4' energy: -93.465 flat angles P-C4'-P energy: -70.396 tors. eta vs tors. theta energy: -136.822 Dist. restrs. and SS energy: 39.795 (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: 488 Temperature: 1.250000 Total energy: -1232.503795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.503795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.785824 (E_RNA) where: Base-Base interactions energy: -884.282 where: short stacking energy: -363.888 Base-Backbone interact. energy: -0.585 local terms energy: -385.918219 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -75.744 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -124.512 Dist. restrs. and SS energy: 38.282 (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: 488 Temperature: 1.300000 Total energy: -1216.930156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.958254 (E_RNA) where: Base-Base interactions energy: -842.799 where: short stacking energy: -348.668 Base-Backbone interact. energy: 1.418 local terms energy: -417.577617 where: bonds (distance) C4'-P energy: -74.947 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -93.985 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -124.735 Dist. restrs. and SS energy: 42.028 (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: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -989.981437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.474513 (E_RNA) where: Base-Base interactions energy: -692.905 where: short stacking energy: -284.860 Base-Backbone interact. energy: -2.493 local terms energy: -343.076980 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -69.966 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 48.493 (S_DIST_RNA) chem. 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: -1631.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.146384 (E_RNA) where: Base-Base interactions energy: -1161.921 where: short stacking energy: -503.997 Base-Backbone interact. energy: -2.083 local terms energy: -512.142752 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -108.891 flat angles P-C4'-P energy: -61.185 tors. eta vs tors. theta energy: -165.460 Dist. restrs. and SS energy: 44.234 (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: 489 Temperature: 0.950000 Total energy: -1592.608910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.608910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.453970 (E_RNA) where: Base-Base interactions energy: -1108.414 where: short stacking energy: -484.348 Base-Backbone interact. energy: -1.459 local terms energy: -517.580425 where: bonds (distance) C4'-P energy: -92.513 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -111.561 flat angles P-C4'-P energy: -75.962 tors. eta vs tors. theta energy: -162.563 Dist. restrs. and SS energy: 34.845 (S_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: 489 Temperature: 1.000000 Total energy: -1572.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.228185 (E_RNA) where: Base-Base interactions energy: -1101.360 where: short stacking energy: -466.944 Base-Backbone interact. energy: 1.440 local terms energy: -505.308401 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -104.712 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -161.618 Dist. restrs. and SS energy: 32.367 (S_DIST_RNA) chem. 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: -1505.703908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.703908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.300252 (E_RNA) where: Base-Base interactions energy: -1073.501 where: short stacking energy: -444.464 Base-Backbone interact. energy: 0.214 local terms energy: -460.013895 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -97.193 flat angles P-C4'-P energy: -65.589 tors. eta vs tors. theta energy: -150.629 Dist. restrs. and SS energy: 27.596 (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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1474.393211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.393211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.574003 (E_RNA) where: Base-Base interactions energy: -1056.661 where: short stacking energy: -447.501 Base-Backbone interact. energy: -0.653 local terms energy: -452.260046 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -96.047 flat angles P-C4'-P energy: -60.553 tors. eta vs tors. theta energy: -151.184 Dist. restrs. and SS energy: 35.181 (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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1378.238915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.238915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.640852 (E_RNA) where: Base-Base interactions energy: -986.907 where: short stacking energy: -409.016 Base-Backbone interact. energy: -2.072 local terms energy: -423.662401 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -99.208 flat angles P-C4'-P energy: -67.978 tors. eta vs tors. theta energy: -139.899 Dist. restrs. and SS energy: 34.402 (S_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: 489 Temperature: 1.200000 Total energy: -1337.591751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.591751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.232487 (E_RNA) where: Base-Base interactions energy: -940.388 where: short stacking energy: -388.878 Base-Backbone interact. energy: -1.205 local terms energy: -439.639519 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -70.274 tors. eta vs tors. theta energy: -134.073 Dist. restrs. and SS energy: 43.641 (S_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: 489 Temperature: 1.250000 Total energy: -1263.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.220609 (E_RNA) where: Base-Base interactions energy: -906.728 where: short stacking energy: -378.458 Base-Backbone interact. energy: 1.499 local terms energy: -395.992173 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -70.878 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -125.868 Dist. restrs. and SS energy: 37.725 (S_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: 489 Temperature: 1.300000 Total energy: -1230.893227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.337865 (E_RNA) where: Base-Base interactions energy: -861.637 where: short stacking energy: -365.513 Base-Backbone interact. energy: 0.021 local terms energy: -409.721784 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -85.867 flat angles P-C4'-P energy: -51.753 tors. eta vs tors. theta energy: -125.703 Dist. restrs. and SS energy: 40.445 (S_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: 489 Temperature: 1.350000 Total energy: -1026.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.856130 (E_RNA) where: Base-Base interactions energy: -720.353 where: short stacking energy: -300.179 Base-Backbone interact. energy: -0.875 local terms energy: -348.627955 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -93.251 Dist. restrs. and SS energy: 43.192 (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: 490 Temperature: 0.900000 Total energy: -1642.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.856699 (E_RNA) where: Base-Base interactions energy: -1168.134 where: short stacking energy: -498.963 Base-Backbone interact. energy: 0.193 local terms energy: -517.915266 where: bonds (distance) C4'-P energy: -83.781 bonds (distance) P-C4' energy: -90.050 flat angles C4'-P-C4' energy: -104.397 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -163.836 Dist. restrs. and SS energy: 43.663 (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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1601.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.688537 (E_RNA) where: Base-Base interactions energy: -1137.212 where: short stacking energy: -468.611 Base-Backbone interact. energy: -1.786 local terms energy: -494.690728 where: bonds (distance) C4'-P energy: -83.927 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -67.309 tors. eta vs tors. theta energy: -164.500 Dist. restrs. and SS energy: 32.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1542.396580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.396580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.245961 (E_RNA) where: Base-Base interactions energy: -1097.259 where: short stacking energy: -454.099 Base-Backbone interact. energy: -1.057 local terms energy: -477.930113 where: bonds (distance) C4'-P energy: -79.848 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -70.439 tors. eta vs tors. theta energy: -146.286 Dist. restrs. and SS energy: 33.849 (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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1543.179817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.179817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.634735 (E_RNA) where: Base-Base interactions energy: -1100.709 where: short stacking energy: -461.530 Base-Backbone interact. energy: -0.911 local terms energy: -476.014441 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -93.979 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -156.055 Dist. restrs. and SS energy: 34.455 (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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1472.321894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.541616 (E_RNA) where: Base-Base interactions energy: -1033.658 where: short stacking energy: -425.201 Base-Backbone interact. energy: -0.838 local terms energy: -470.045142 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -86.860 flat angles C4'-P-C4' energy: -102.289 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -142.932 Dist. restrs. and SS energy: 32.220 (S_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: -1398.688764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.688764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.989161 (E_RNA) where: Base-Base interactions energy: -998.348 where: short stacking energy: -418.366 Base-Backbone interact. energy: 0.082 local terms energy: -438.723166 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -74.759 flat angles C4'-P-C4' energy: -95.684 flat angles P-C4'-P energy: -58.339 tors. eta vs tors. theta energy: -137.776 Dist. restrs. and SS energy: 38.300 (S_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: 490 Temperature: 1.200000 Total energy: -1324.866750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.866750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.413621 (E_RNA) where: Base-Base interactions energy: -923.105 where: short stacking energy: -389.658 Base-Backbone interact. energy: -1.759 local terms energy: -439.548792 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -90.772 flat angles P-C4'-P energy: -61.008 tors. eta vs tors. theta energy: -133.419 Dist. restrs. and SS energy: 39.547 (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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1246.452625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.452625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.621554 (E_RNA) where: Base-Base interactions energy: -885.116 where: short stacking energy: -351.682 Base-Backbone interact. energy: 1.412 local terms energy: -403.916885 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -82.900 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -59.558 tors. eta vs tors. theta energy: -123.324 Dist. restrs. and SS energy: 41.169 (S_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: 490 Temperature: 1.300000 Total energy: -1173.584639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.584639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.820299 (E_RNA) where: Base-Base interactions energy: -842.648 where: short stacking energy: -334.354 Base-Backbone interact. energy: 0.301 local terms energy: -369.473000 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -69.367 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -102.188 Dist. restrs. and SS energy: 38.236 (S_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: 490 Temperature: 1.350000 Total energy: -1017.427303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.427303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.418511 (E_RNA) where: Base-Base interactions energy: -735.546 where: short stacking energy: -305.918 Base-Backbone interact. energy: -2.138 local terms energy: -326.733731 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -82.289 Dist. restrs. and SS energy: 46.991 (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: 491 Temperature: 0.900000 Total energy: -1650.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.009152 (E_RNA) where: Base-Base interactions energy: -1173.659 where: short stacking energy: -489.500 Base-Backbone interact. energy: -0.993 local terms energy: -520.356589 where: bonds (distance) C4'-P energy: -92.013 bonds (distance) P-C4' energy: -95.290 flat angles C4'-P-C4' energy: -100.115 flat angles P-C4'-P energy: -69.841 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 44.084 (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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1593.166881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.166881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.809182 (E_RNA) where: Base-Base interactions energy: -1121.226 where: short stacking energy: -479.146 Base-Backbone interact. energy: -0.643 local terms energy: -504.940453 where: bonds (distance) C4'-P energy: -88.070 bonds (distance) P-C4' energy: -90.906 flat angles C4'-P-C4' energy: -102.990 flat angles P-C4'-P energy: -68.440 tors. eta vs tors. theta energy: -154.535 Dist. restrs. and SS energy: 33.642 (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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1551.334799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.334799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.090508 (E_RNA) where: Base-Base interactions energy: -1100.293 where: short stacking energy: -448.779 Base-Backbone interact. energy: -0.154 local terms energy: -484.643565 where: bonds (distance) C4'-P energy: -85.371 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -98.717 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -147.270 Dist. restrs. and SS energy: 33.756 (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: 491 Temperature: 1.050000 Total energy: -1540.726401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.726401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.178548 (E_RNA) where: Base-Base interactions energy: -1072.432 where: short stacking energy: -448.826 Base-Backbone interact. energy: -2.348 local terms energy: -498.398661 where: bonds (distance) C4'-P energy: -80.933 bonds (distance) P-C4' energy: -81.553 flat angles C4'-P-C4' energy: -102.864 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -162.058 Dist. restrs. and SS energy: 32.452 (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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1473.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.733249 (E_RNA) where: Base-Base interactions energy: -1016.870 where: short stacking energy: -434.429 Base-Backbone interact. energy: 0.107 local terms energy: -490.970785 where: bonds (distance) C4'-P energy: -93.631 bonds (distance) P-C4' energy: -84.171 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -68.681 tors. eta vs tors. theta energy: -155.418 Dist. restrs. and SS energy: 34.625 (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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1397.070976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.070976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.850678 (E_RNA) where: Base-Base interactions energy: -1006.948 where: short stacking energy: -405.015 Base-Backbone interact. energy: 0.293 local terms energy: -426.195450 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -97.754 flat angles P-C4'-P energy: -54.249 tors. eta vs tors. theta energy: -134.424 Dist. restrs. and SS energy: 35.780 (S_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: 491 Temperature: 1.200000 Total energy: -1325.164591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.164591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.207418 (E_RNA) where: Base-Base interactions energy: -915.007 where: short stacking energy: -390.296 Base-Backbone interact. energy: 3.037 local terms energy: -451.237520 where: bonds (distance) C4'-P energy: -83.443 bonds (distance) P-C4' energy: -80.644 flat angles C4'-P-C4' energy: -90.147 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -139.273 Dist. restrs. and SS energy: 38.043 (S_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: -1257.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.251943 (E_RNA) where: Base-Base interactions energy: -898.498 where: short stacking energy: -355.337 Base-Backbone interact. energy: -0.316 local terms energy: -391.438459 where: bonds (distance) C4'-P energy: -63.006 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -93.683 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -120.473 Dist. restrs. and SS energy: 32.323 (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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1155.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.705882 (E_RNA) where: Base-Base interactions energy: -811.662 where: short stacking energy: -318.759 Base-Backbone interact. energy: -1.428 local terms energy: -374.616070 where: bonds (distance) C4'-P energy: -75.675 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: 31.906 (S_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: 491 Temperature: 1.350000 Total energy: -1033.469331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.469331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.371716 (E_RNA) where: Base-Base interactions energy: -722.343 where: short stacking energy: -287.767 Base-Backbone interact. energy: -0.675 local terms energy: -351.353319 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -50.453 tors. eta vs tors. theta energy: -96.259 Dist. restrs. and SS energy: 40.902 (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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1630.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.131846 (E_RNA) where: Base-Base interactions energy: -1152.575 where: short stacking energy: -469.336 Base-Backbone interact. energy: -1.108 local terms energy: -522.448246 where: bonds (distance) C4'-P energy: -86.353 bonds (distance) P-C4' energy: -86.806 flat angles C4'-P-C4' energy: -113.486 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -156.602 Dist. restrs. and SS energy: 45.184 (S_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: 492 Temperature: 0.950000 Total energy: -1596.967323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.967323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.586383 (E_RNA) where: Base-Base interactions energy: -1114.674 where: short stacking energy: -496.727 Base-Backbone interact. energy: -1.582 local terms energy: -510.331066 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -88.806 flat angles C4'-P-C4' energy: -105.092 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -161.832 Dist. restrs. and SS energy: 29.619 (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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1586.075056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.075056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.935941 (E_RNA) where: Base-Base interactions energy: -1121.433 where: short stacking energy: -463.633 Base-Backbone interact. energy: -0.945 local terms energy: -493.558054 where: bonds (distance) C4'-P energy: -88.292 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -103.942 flat angles P-C4'-P energy: -70.133 tors. eta vs tors. theta energy: -160.518 Dist. restrs. and SS energy: 29.861 (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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1510.696363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.696363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.618672 (E_RNA) where: Base-Base interactions energy: -1075.671 where: short stacking energy: -438.571 Base-Backbone interact. energy: 1.044 local terms energy: -467.991764 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -103.923 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -147.648 Dist. restrs. and SS energy: 31.922 (S_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: 492 Temperature: 1.100000 Total energy: -1469.955032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.955032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.749957 (E_RNA) where: Base-Base interactions energy: -1044.266 where: short stacking energy: -429.883 Base-Backbone interact. energy: 2.560 local terms energy: -464.044292 where: bonds (distance) C4'-P energy: -85.012 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -86.617 flat angles P-C4'-P energy: -61.306 tors. eta vs tors. theta energy: -149.935 Dist. restrs. and SS energy: 35.795 (S_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: -1397.623026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.623026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.323361 (E_RNA) where: Base-Base interactions energy: -987.714 where: short stacking energy: -406.167 Base-Backbone interact. energy: 0.888 local terms energy: -440.496824 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -73.395 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -134.195 Dist. restrs. and SS energy: 29.700 (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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1309.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.278468 (E_RNA) where: Base-Base interactions energy: -918.546 where: short stacking energy: -381.168 Base-Backbone interact. energy: -1.132 local terms energy: -431.600118 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -90.908 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -134.705 Dist. restrs. and SS energy: 41.532 (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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1275.212328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.212328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.154236 (E_RNA) where: Base-Base interactions energy: -894.309 where: short stacking energy: -378.588 Base-Backbone interact. energy: 0.096 local terms energy: -415.940878 where: bonds (distance) C4'-P energy: -76.643 bonds (distance) P-C4' energy: -67.556 flat angles C4'-P-C4' energy: -88.902 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 34.942 (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: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1145.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.996188 (E_RNA) where: Base-Base interactions energy: -817.403 where: short stacking energy: -329.127 Base-Backbone interact. energy: -0.934 local terms energy: -370.660068 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -73.272 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -105.067 Dist. restrs. and SS energy: 43.234 (S_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: 492 Temperature: 1.350000 Total energy: -1018.258927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.258927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.362658 (E_RNA) where: Base-Base interactions energy: -717.958 where: short stacking energy: -298.893 Base-Backbone interact. energy: -2.361 local terms energy: -339.044137 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -68.195 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -99.119 Dist. restrs. and SS energy: 41.104 (S_DIST_RNA) chem. 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: -1647.550144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.550144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.230121 (E_RNA) where: Base-Base interactions energy: -1167.989 where: short stacking energy: -474.501 Base-Backbone interact. energy: -0.878 local terms energy: -520.362927 where: bonds (distance) C4'-P energy: -100.901 bonds (distance) P-C4' energy: -81.289 flat angles C4'-P-C4' energy: -109.294 flat angles P-C4'-P energy: -68.003 tors. eta vs tors. theta energy: -160.876 Dist. restrs. and SS energy: 41.680 (S_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: -1595.681247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.681247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.511112 (E_RNA) where: Base-Base interactions energy: -1114.800 where: short stacking energy: -469.149 Base-Backbone interact. energy: 0.181 local terms energy: -514.892134 where: bonds (distance) C4'-P energy: -79.431 bonds (distance) P-C4' energy: -96.541 flat angles C4'-P-C4' energy: -101.285 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -159.847 Dist. restrs. and SS energy: 33.830 (S_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: 493 Temperature: 1.000000 Total energy: -1547.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.575537 (E_RNA) where: Base-Base interactions energy: -1093.470 where: short stacking energy: -465.388 Base-Backbone interact. energy: -1.926 local terms energy: -484.178792 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -102.538 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -159.005 Dist. restrs. and SS energy: 32.085 (S_DIST_RNA) chem. 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: -1502.228194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.228194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.073087 (E_RNA) where: Base-Base interactions energy: -1045.633 where: short stacking energy: -430.798 Base-Backbone interact. energy: -2.542 local terms energy: -489.898074 where: bonds (distance) C4'-P energy: -93.236 bonds (distance) P-C4' energy: -83.313 flat angles C4'-P-C4' energy: -96.932 flat angles P-C4'-P energy: -62.959 tors. eta vs tors. theta energy: -153.459 Dist. restrs. and SS energy: 35.845 (S_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: 493 Temperature: 1.100000 Total energy: -1429.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.549973 (E_RNA) where: Base-Base interactions energy: -1002.933 where: short stacking energy: -428.805 Base-Backbone interact. energy: 0.387 local terms energy: -463.004428 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -92.466 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -139.756 Dist. restrs. and SS energy: 35.823 (S_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: -1375.568680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.568680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.195086 (E_RNA) where: Base-Base interactions energy: -964.831 where: short stacking energy: -403.089 Base-Backbone interact. energy: -0.375 local terms energy: -442.988712 where: bonds (distance) C4'-P energy: -78.167 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -90.389 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -133.273 Dist. restrs. and SS energy: 32.626 (S_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: 493 Temperature: 1.200000 Total energy: -1353.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.906026 (E_RNA) where: Base-Base interactions energy: -958.022 where: short stacking energy: -396.205 Base-Backbone interact. energy: 0.790 local terms energy: -439.673780 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -79.900 flat angles C4'-P-C4' energy: -94.081 flat angles P-C4'-P energy: -69.712 tors. eta vs tors. theta energy: -128.263 Dist. restrs. and SS energy: 43.660 (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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1268.180386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.180386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.969620 (E_RNA) where: Base-Base interactions energy: -894.465 where: short stacking energy: -367.529 Base-Backbone interact. energy: 0.903 local terms energy: -413.408099 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -81.932 flat angles C4'-P-C4' energy: -86.504 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -132.344 Dist. restrs. and SS energy: 38.789 (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: 493 Temperature: 1.300000 Total energy: -1190.688496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.688496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.243422 (E_RNA) where: Base-Base interactions energy: -814.291 where: short stacking energy: -334.868 Base-Backbone interact. energy: -2.415 local terms energy: -408.537260 where: bonds (distance) C4'-P energy: -75.669 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -60.382 tors. eta vs tors. theta energy: -116.600 Dist. restrs. and SS energy: 34.555 (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: 493 Temperature: 1.350000 Total energy: -1053.054793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.054793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.531196 (E_RNA) where: Base-Base interactions energy: -747.406 where: short stacking energy: -300.524 Base-Backbone interact. energy: -2.620 local terms energy: -354.505783 where: bonds (distance) C4'-P energy: -85.688 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 51.476 (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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1634.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.571168 (E_RNA) where: Base-Base interactions energy: -1166.636 where: short stacking energy: -480.857 Base-Backbone interact. energy: -1.032 local terms energy: -507.903954 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -94.834 flat angles C4'-P-C4' energy: -103.047 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -157.768 Dist. restrs. and SS energy: 41.281 (S_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: 494 Temperature: 0.950000 Total energy: -1630.113022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.113022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.528419 (E_RNA) where: Base-Base interactions energy: -1153.501 where: short stacking energy: -493.942 Base-Backbone interact. energy: 2.955 local terms energy: -517.982314 where: bonds (distance) C4'-P energy: -88.892 bonds (distance) P-C4' energy: -85.079 flat angles C4'-P-C4' energy: -102.504 flat angles P-C4'-P energy: -78.279 tors. eta vs tors. theta energy: -163.228 Dist. restrs. and SS energy: 38.415 (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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1557.177147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.177147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.636500 (E_RNA) where: Base-Base interactions energy: -1102.366 where: short stacking energy: -462.236 Base-Backbone interact. energy: -1.071 local terms energy: -487.199470 where: bonds (distance) C4'-P energy: -76.496 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -106.275 flat angles P-C4'-P energy: -66.932 tors. eta vs tors. theta energy: -156.836 Dist. restrs. and SS energy: 33.459 (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: 494 Temperature: 1.050000 Total energy: -1484.097504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.097504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.173055 (E_RNA) where: Base-Base interactions energy: -1049.867 where: short stacking energy: -426.256 Base-Backbone interact. energy: 0.963 local terms energy: -470.269351 where: bonds (distance) C4'-P energy: -76.424 bonds (distance) P-C4' energy: -85.523 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -68.436 tors. eta vs tors. theta energy: -145.263 Dist. restrs. and SS energy: 35.076 (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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1440.021512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.021512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.891513 (E_RNA) where: Base-Base interactions energy: -1014.061 where: short stacking energy: -423.570 Base-Backbone interact. energy: 0.974 local terms energy: -458.804584 where: bonds (distance) C4'-P energy: -93.780 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: -142.844 Dist. restrs. and SS energy: 31.870 (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: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1389.870209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.870209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.559446 (E_RNA) where: Base-Base interactions energy: -977.900 where: short stacking energy: -389.190 Base-Backbone interact. energy: 0.997 local terms energy: -449.656603 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -89.429 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -136.376 Dist. restrs. and SS energy: 36.689 (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: 494 Temperature: 1.200000 Total energy: -1305.061701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.061701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.153345 (E_RNA) where: Base-Base interactions energy: -908.389 where: short stacking energy: -366.503 Base-Backbone interact. energy: -0.820 local terms energy: -434.943753 where: bonds (distance) C4'-P energy: -81.025 bonds (distance) P-C4' energy: -92.647 flat angles C4'-P-C4' energy: -89.708 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -121.366 Dist. restrs. and SS energy: 39.092 (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: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1295.567966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.567966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.634386 (E_RNA) where: Base-Base interactions energy: -918.667 where: short stacking energy: -382.853 Base-Backbone interact. energy: 0.504 local terms energy: -418.471443 where: bonds (distance) C4'-P energy: -75.068 bonds (distance) P-C4' energy: -68.423 flat angles C4'-P-C4' energy: -91.027 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -128.127 Dist. restrs. and SS energy: 41.066 (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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1227.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.761029 (E_RNA) where: Base-Base interactions energy: -908.580 where: short stacking energy: -362.333 Base-Backbone interact. energy: -0.643 local terms energy: -362.537922 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -122.522 Dist. restrs. and SS energy: 44.192 (S_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: 494 Temperature: 1.350000 Total energy: -1023.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.051872 (E_RNA) where: Base-Base interactions energy: -712.710 where: short stacking energy: -296.849 Base-Backbone interact. energy: 1.939 local terms energy: -367.280518 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -72.448 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: 54.192 (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/seq2-cf76c6e8_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1633.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.563549 (E_RNA) where: Base-Base interactions energy: -1154.746 where: short stacking energy: -490.442 Base-Backbone interact. energy: -2.395 local terms energy: -518.422566 where: bonds (distance) C4'-P energy: -89.852 bonds (distance) P-C4' energy: -86.301 flat angles C4'-P-C4' energy: -105.718 flat angles P-C4'-P energy: -72.976 tors. eta vs tors. theta energy: -163.575 Dist. restrs. and SS energy: 42.482 (S_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: 495 Temperature: 0.950000 Total energy: -1598.554254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.554254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.290051 (E_RNA) where: Base-Base interactions energy: -1117.544 where: short stacking energy: -474.080 Base-Backbone interact. energy: -0.597 local terms energy: -513.149475 where: bonds (distance) C4'-P energy: -86.010 bonds (distance) P-C4' energy: -88.473 flat angles C4'-P-C4' energy: -96.909 flat angles P-C4'-P energy: -76.957 tors. eta vs tors. theta energy: -164.801 Dist. restrs. and SS energy: 32.736 (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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1547.588194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.588194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.685967 (E_RNA) where: Base-Base interactions energy: -1095.683 where: short stacking energy: -476.011 Base-Backbone interact. energy: -1.388 local terms energy: -481.615178 where: bonds (distance) C4'-P energy: -81.310 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -103.438 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -158.213 Dist. restrs. and SS energy: 31.098 (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: 495 Temperature: 1.050000 Total energy: -1517.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.968677 (E_RNA) where: Base-Base interactions energy: -1086.022 where: short stacking energy: -441.567 Base-Backbone interact. energy: -0.636 local terms energy: -470.309958 where: bonds (distance) C4'-P energy: -83.576 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -90.295 flat angles P-C4'-P energy: -66.165 tors. eta vs tors. theta energy: -153.697 Dist. restrs. and SS energy: 39.455 (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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1463.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.527674 (E_RNA) where: Base-Base interactions energy: -1023.934 where: short stacking energy: -424.408 Base-Backbone interact. energy: -0.994 local terms energy: -472.599992 where: bonds (distance) C4'-P energy: -83.248 bonds (distance) P-C4' energy: -74.284 flat angles C4'-P-C4' energy: -96.865 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -149.220 Dist. restrs. and SS energy: 34.290 (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: 495 Temperature: 1.150000 Total energy: -1394.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.779535 (E_RNA) where: Base-Base interactions energy: -975.876 where: short stacking energy: -404.910 Base-Backbone interact. energy: 2.332 local terms energy: -453.235213 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -85.243 flat angles C4'-P-C4' energy: -98.893 flat angles P-C4'-P energy: -55.569 tors. eta vs tors. theta energy: -140.456 Dist. restrs. and SS energy: 32.343 (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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1346.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.268582 (E_RNA) where: Base-Base interactions energy: -962.168 where: short stacking energy: -374.146 Base-Backbone interact. energy: -0.610 local terms energy: -428.489652 where: bonds (distance) C4'-P energy: -67.357 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -104.172 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -117.868 Dist. restrs. and SS energy: 45.178 (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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1250.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.422718 (E_RNA) where: Base-Base interactions energy: -893.949 where: short stacking energy: -358.085 Base-Backbone interact. energy: 4.111 local terms energy: -404.584600 where: bonds (distance) C4'-P energy: -73.989 bonds (distance) P-C4' energy: -70.292 flat angles C4'-P-C4' energy: -84.391 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -119.093 Dist. restrs. and SS energy: 43.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1211.410714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.217850 (E_RNA) where: Base-Base interactions energy: -864.282 where: short stacking energy: -331.675 Base-Backbone interact. energy: -1.498 local terms energy: -382.437934 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -110.405 Dist. restrs. and SS energy: 36.807 (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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1059.218322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.218322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.155510 (E_RNA) where: Base-Base interactions energy: -742.079 where: short stacking energy: -302.962 Base-Backbone interact. energy: -2.935 local terms energy: -352.141336 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -76.910 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: 37.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)