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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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/test-35ee9558/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-35ee9558/inputs/seq.fa: 1 curr_seq: _CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAUCUUUAAUCAGUGUGUAACAUUAGGGAGGACUUGAAAGAGCCACCACAUUUUCACCGAGGCCACGCGGAGUACGAUCGAGUGUACAGUGAACAAUGCUAGGGAGAGCUGCCUAUAUGGAAGAGCCCUAAUGUGUAAAAUUAAUUUUAGUAGUGCUAUCCCCAUGUGAUUUUAAUAGCUUCUUAGGAGAAUGACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA 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 229 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: 1150 n_atoms_counter: 1150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((..((..(((.(((.....(((((((((.((.(((....))))).)..(((((((((....((..((((.....))..))...))...))))).)))).((((........))))...........)))))))).....))).)))..))...))........................................................................._ nucl1: 35, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 34, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 33, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 30, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 28, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 69, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 68, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 67, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 66, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 63, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 62, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 57, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 56, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 55, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 54, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 53, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 52, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 51, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 50, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 49, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 100, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 27, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 26, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 25, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 24, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 23, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 22, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 21, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 20, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 14, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 13, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 12, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 10, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 9, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 8, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 5, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 4, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 1, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 0, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 155 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 229.000000 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: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6460.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6460.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.444321 (E_RNA) where: Base-Base interactions energy: -19.186 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.000 local terms energy: -891.258254 where: bonds (distance) C4'-P energy: -222.491 bonds (distance) P-C4' energy: -205.770 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -192.331 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 7370.792 (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: 2 Temperature: 0.900000 Total energy: -1354.193783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.193783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.685321 (E_RNA) where: Base-Base interactions energy: -817.550 where: short stacking energy: -415.902 Base-Backbone interact. energy: 1.899 local terms energy: -577.033700 where: bonds (distance) C4'-P energy: -122.731 bonds (distance) P-C4' energy: -150.984 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -88.321 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1160.908452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.908452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.448678 (E_RNA) where: Base-Base interactions energy: -684.821 where: short stacking energy: -340.087 Base-Backbone interact. energy: 0.056 local terms energy: -566.683106 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -87.588 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 90.540 (S_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: -1203.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.084937 (E_RNA) where: Base-Base interactions energy: -702.698 where: short stacking energy: -350.362 Base-Backbone interact. energy: -1.129 local terms energy: -585.258006 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -153.675 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 85.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1172.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.047287 (E_RNA) where: Base-Base interactions energy: -697.521 where: short stacking energy: -369.924 Base-Backbone interact. energy: -5.991 local terms energy: -519.534988 where: bonds (distance) C4'-P energy: -133.927 bonds (distance) P-C4' energy: -128.609 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 50.983 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1074.665829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.665829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.816548 (E_RNA) where: Base-Base interactions energy: -654.269 where: short stacking energy: -331.758 Base-Backbone interact. energy: 0.981 local terms energy: -514.529209 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -133.133 flat angles C4'-P-C4' energy: -118.648 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 93.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1058.148362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.148362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.481381 (E_RNA) where: Base-Base interactions energy: -650.980 where: short stacking energy: -292.169 Base-Backbone interact. energy: 3.563 local terms energy: -456.064345 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -123.452 flat angles C4'-P-C4' energy: -106.269 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 45.333 (S_DIST_RNA) chem. 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: -968.017117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.017117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.178413 (E_RNA) where: Base-Base interactions energy: -563.631 where: short stacking energy: -254.023 Base-Backbone interact. energy: 0.809 local terms energy: -455.356255 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -130.935 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 50.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -989.856774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.856774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.395810 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -264.576 Base-Backbone interact. energy: 4.373 local terms energy: -412.677058 where: bonds (distance) C4'-P energy: -105.649 bonds (distance) P-C4' energy: -107.393 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 44.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -883.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.044366 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -237.998 Base-Backbone interact. energy: -0.844 local terms energy: -403.425460 where: bonds (distance) C4'-P energy: -106.886 bonds (distance) P-C4' energy: -114.270 flat angles C4'-P-C4' energy: -93.901 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 39.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -788.257176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.863223 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -215.131 Base-Backbone interact. energy: -2.064 local terms energy: -395.019193 where: bonds (distance) C4'-P energy: -96.667 bonds (distance) P-C4' energy: -128.927 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 64.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1518.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.659525 (E_RNA) where: Base-Base interactions energy: -951.108 where: short stacking energy: -456.025 Base-Backbone interact. energy: -3.157 local terms energy: -590.394350 where: bonds (distance) C4'-P energy: -124.874 bonds (distance) P-C4' energy: -139.550 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -108.072 Dist. restrs. and SS energy: 26.518 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1500.681253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.681253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.433197 (E_RNA) where: Base-Base interactions energy: -894.159 where: short stacking energy: -433.609 Base-Backbone interact. energy: -3.899 local terms energy: -630.375149 where: bonds (distance) C4'-P energy: -137.990 bonds (distance) P-C4' energy: -152.867 flat angles C4'-P-C4' energy: -142.314 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -100.300 Dist. restrs. and SS energy: 27.752 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1373.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.945088 (E_RNA) where: Base-Base interactions energy: -837.567 where: short stacking energy: -401.991 Base-Backbone interact. energy: -5.240 local terms energy: -581.138576 where: bonds (distance) C4'-P energy: -140.604 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -106.415 Dist. restrs. and SS energy: 50.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1301.749610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655700 (E_RNA) where: Base-Base interactions energy: -803.277 where: short stacking energy: -355.617 Base-Backbone interact. energy: 1.927 local terms energy: -529.305452 where: bonds (distance) C4'-P energy: -110.187 bonds (distance) P-C4' energy: -127.961 flat angles C4'-P-C4' energy: -125.405 flat angles P-C4'-P energy: -94.466 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 28.906 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1288.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.676920 (E_RNA) where: Base-Base interactions energy: -817.884 where: short stacking energy: -367.720 Base-Backbone interact. energy: -0.446 local terms energy: -529.347049 where: bonds (distance) C4'-P energy: -114.273 bonds (distance) P-C4' energy: -131.003 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -78.560 tors. eta vs tors. theta energy: -80.084 Dist. restrs. and SS energy: 59.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1232.129789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.129789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.414957 (E_RNA) where: Base-Base interactions energy: -769.302 where: short stacking energy: -341.855 Base-Backbone interact. energy: -4.130 local terms energy: -496.983294 where: bonds (distance) C4'-P energy: -120.179 bonds (distance) P-C4' energy: -131.236 flat angles C4'-P-C4' energy: -95.300 flat angles P-C4'-P energy: -86.396 tors. eta vs tors. theta energy: -63.871 Dist. restrs. and SS energy: 38.285 (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: 3 Temperature: 1.200000 Total energy: -1034.356428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.356428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.187271 (E_RNA) where: Base-Base interactions energy: -628.129 where: short stacking energy: -270.151 Base-Backbone interact. energy: 4.818 local terms energy: -467.876321 where: bonds (distance) C4'-P energy: -110.662 bonds (distance) P-C4' energy: -142.381 flat angles C4'-P-C4' energy: -99.702 flat angles P-C4'-P energy: -66.455 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 56.831 (S_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: -1053.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.506764 (E_RNA) where: Base-Base interactions energy: -652.592 where: short stacking energy: -254.549 Base-Backbone interact. energy: 0.374 local terms energy: -442.288734 where: bonds (distance) C4'-P energy: -105.145 bonds (distance) P-C4' energy: -144.777 flat angles C4'-P-C4' energy: -103.658 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 40.890 (S_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: -950.679996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.679996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.274603 (E_RNA) where: Base-Base interactions energy: -574.313 where: short stacking energy: -285.722 Base-Backbone interact. energy: -0.764 local terms energy: -417.197387 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -109.768 flat angles C4'-P-C4' energy: -120.487 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 41.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -961.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.574105 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -236.048 Base-Backbone interact. energy: 0.019 local terms energy: -474.103234 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -124.600 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 40.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1714.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.657490 (E_RNA) where: Base-Base interactions energy: -1111.511 where: short stacking energy: -501.232 Base-Backbone interact. energy: -2.565 local terms energy: -629.581445 where: bonds (distance) C4'-P energy: -134.624 bonds (distance) P-C4' energy: -131.487 flat angles C4'-P-C4' energy: -144.895 flat angles P-C4'-P energy: -94.627 tors. eta vs tors. theta energy: -123.949 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1563.192612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.192612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.405053 (E_RNA) where: Base-Base interactions energy: -1006.521 where: short stacking energy: -432.546 Base-Backbone interact. energy: -3.242 local terms energy: -577.642413 where: bonds (distance) C4'-P energy: -137.323 bonds (distance) P-C4' energy: -124.844 flat angles C4'-P-C4' energy: -126.616 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -103.810 Dist. restrs. and SS energy: 24.212 (S_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: 4 Temperature: 1.000000 Total energy: -1533.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.577476 (E_RNA) where: Base-Base interactions energy: -974.490 where: short stacking energy: -461.706 Base-Backbone interact. energy: -0.806 local terms energy: -606.281557 where: bonds (distance) C4'-P energy: -132.293 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -138.595 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -123.172 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1302.759788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.759788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.272129 (E_RNA) where: Base-Base interactions energy: -793.414 where: short stacking energy: -391.569 Base-Backbone interact. energy: -2.318 local terms energy: -540.540109 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -129.162 flat angles P-C4'-P energy: -79.112 tors. eta vs tors. theta energy: -79.444 Dist. restrs. and SS energy: 33.512 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1359.358642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.358642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.190821 (E_RNA) where: Base-Base interactions energy: -855.131 where: short stacking energy: -405.429 Base-Backbone interact. energy: 3.161 local terms energy: -553.221368 where: bonds (distance) C4'-P energy: -148.721 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -95.182 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1341.068714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.068714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.795544 (E_RNA) where: Base-Base interactions energy: -846.377 where: short stacking energy: -367.014 Base-Backbone interact. energy: 5.986 local terms energy: -531.404639 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -124.177 flat angles P-C4'-P energy: -78.199 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 30.727 (S_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: 4 Temperature: 1.200000 Total energy: -1201.632862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.632862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.424143 (E_RNA) where: Base-Base interactions energy: -721.945 where: short stacking energy: -329.204 Base-Backbone interact. energy: -1.352 local terms energy: -510.126453 where: bonds (distance) C4'-P energy: -127.332 bonds (distance) P-C4' energy: -116.745 flat angles C4'-P-C4' energy: -126.700 flat angles P-C4'-P energy: -66.320 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 31.791 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1035.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.834176 (E_RNA) where: Base-Base interactions energy: -617.148 where: short stacking energy: -277.032 Base-Backbone interact. energy: -2.177 local terms energy: -459.509037 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -113.238 flat angles C4'-P-C4' energy: -111.222 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 43.099 (S_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: 4 Temperature: 1.300000 Total energy: -1045.570278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.570278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.708347 (E_RNA) where: Base-Base interactions energy: -671.195 where: short stacking energy: -255.830 Base-Backbone interact. energy: -0.572 local terms energy: -400.941100 where: bonds (distance) C4'-P energy: -101.563 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -47.870 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -901.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.597608 (E_RNA) where: Base-Base interactions energy: -532.733 where: short stacking energy: -240.376 Base-Backbone interact. energy: -2.451 local terms energy: -407.413358 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -117.759 flat angles C4'-P-C4' energy: -94.877 flat angles P-C4'-P energy: -59.818 tors. eta vs tors. theta energy: -32.582 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1814.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.072928 (E_RNA) where: Base-Base interactions energy: -1178.425 where: short stacking energy: -539.033 Base-Backbone interact. energy: -1.844 local terms energy: -662.804342 where: bonds (distance) C4'-P energy: -146.903 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -147.292 Dist. restrs. and SS energy: 28.214 (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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1604.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.685288 (E_RNA) where: Base-Base interactions energy: -1020.953 where: short stacking energy: -468.471 Base-Backbone interact. energy: -4.403 local terms energy: -626.329531 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -143.254 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -89.868 tors. eta vs tors. theta energy: -116.727 Dist. restrs. and SS energy: 47.028 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1569.405377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.405377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.820558 (E_RNA) where: Base-Base interactions energy: -1016.683 where: short stacking energy: -467.203 Base-Backbone interact. energy: -3.234 local terms energy: -580.903286 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -131.302 flat angles P-C4'-P energy: -72.875 tors. eta vs tors. theta energy: -112.468 Dist. restrs. and SS energy: 31.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1450.878459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.878459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.596676 (E_RNA) where: Base-Base interactions energy: -932.595 where: short stacking energy: -432.601 Base-Backbone interact. energy: -0.433 local terms energy: -556.569101 where: bonds (distance) C4'-P energy: -109.362 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -132.600 flat angles P-C4'-P energy: -88.946 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 38.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1294.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.332797 (E_RNA) where: Base-Base interactions energy: -794.431 where: short stacking energy: -383.299 Base-Backbone interact. energy: -0.435 local terms energy: -532.466650 where: bonds (distance) C4'-P energy: -135.628 bonds (distance) P-C4' energy: -130.406 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 32.434 (S_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: -1419.123973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.123973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.481105 (E_RNA) where: Base-Base interactions energy: -913.048 where: short stacking energy: -372.849 Base-Backbone interact. energy: -2.770 local terms energy: -529.663299 where: bonds (distance) C4'-P energy: -128.893 bonds (distance) P-C4' energy: -107.638 flat angles C4'-P-C4' energy: -125.555 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -88.994 Dist. restrs. and SS energy: 26.357 (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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1320.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.038733 (E_RNA) where: Base-Base interactions energy: -821.768 where: short stacking energy: -344.307 Base-Backbone interact. energy: -2.740 local terms energy: -513.531159 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -136.030 flat angles C4'-P-C4' energy: -106.350 flat angles P-C4'-P energy: -73.911 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 17.435 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1121.637082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.637082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.100633 (E_RNA) where: Base-Base interactions energy: -729.936 where: short stacking energy: -280.675 Base-Backbone interact. energy: 4.075 local terms energy: -431.239714 where: bonds (distance) C4'-P energy: -108.644 bonds (distance) P-C4' energy: -111.611 flat angles C4'-P-C4' energy: -103.175 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -41.387 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1031.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.210536 (E_RNA) where: Base-Base interactions energy: -665.396 where: short stacking energy: -287.097 Base-Backbone interact. energy: -2.265 local terms energy: -406.549393 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -103.084 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 42.987 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -961.896031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.896031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.361178 (E_RNA) where: Base-Base interactions energy: -556.504 where: short stacking energy: -255.476 Base-Backbone interact. energy: 3.083 local terms energy: -442.940715 where: bonds (distance) C4'-P energy: -115.479 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -93.001 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -45.496 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1820.368061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.368061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.832460 (E_RNA) where: Base-Base interactions energy: -1192.136 where: short stacking energy: -537.364 Base-Backbone interact. energy: -5.399 local terms energy: -653.297596 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -149.867 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -146.374 Dist. restrs. and SS energy: 30.464 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1622.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.308154 (E_RNA) where: Base-Base interactions energy: -1013.463 where: short stacking energy: -479.434 Base-Backbone interact. energy: -1.451 local terms energy: -645.394565 where: bonds (distance) C4'-P energy: -143.265 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -135.280 Dist. restrs. and SS energy: 38.004 (S_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: 6 Temperature: 1.000000 Total energy: -1659.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.761469 (E_RNA) where: Base-Base interactions energy: -1074.450 where: short stacking energy: -454.583 Base-Backbone interact. energy: -2.044 local terms energy: -608.267552 where: bonds (distance) C4'-P energy: -122.138 bonds (distance) P-C4' energy: -141.989 flat angles C4'-P-C4' energy: -147.862 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -118.640 Dist. restrs. and SS energy: 25.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1553.823834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.823834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.082070 (E_RNA) where: Base-Base interactions energy: -1006.171 where: short stacking energy: -448.185 Base-Backbone interact. energy: -3.645 local terms energy: -572.265965 where: bonds (distance) C4'-P energy: -106.368 bonds (distance) P-C4' energy: -142.870 flat angles C4'-P-C4' energy: -134.142 flat angles P-C4'-P energy: -85.877 tors. eta vs tors. theta energy: -103.009 Dist. restrs. and SS energy: 28.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1591.447262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.447262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.901255 (E_RNA) where: Base-Base interactions energy: -1007.524 where: short stacking energy: -435.558 Base-Backbone interact. energy: -3.482 local terms energy: -599.894713 where: bonds (distance) C4'-P energy: -126.016 bonds (distance) P-C4' energy: -140.788 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -80.666 tors. eta vs tors. theta energy: -118.693 Dist. restrs. and SS energy: 19.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1282.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.119007 (E_RNA) where: Base-Base interactions energy: -819.570 where: short stacking energy: -368.447 Base-Backbone interact. energy: -1.402 local terms energy: -496.147058 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -101.644 flat angles C4'-P-C4' energy: -135.366 flat angles P-C4'-P energy: -69.063 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: 34.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1309.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.415201 (E_RNA) where: Base-Base interactions energy: -833.961 where: short stacking energy: -364.942 Base-Backbone interact. energy: -1.974 local terms energy: -503.479805 where: bonds (distance) C4'-P energy: -119.567 bonds (distance) P-C4' energy: -114.053 flat angles C4'-P-C4' energy: -121.028 flat angles P-C4'-P energy: -68.686 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: 29.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1115.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.118803 (E_RNA) where: Base-Base interactions energy: -660.307 where: short stacking energy: -278.705 Base-Backbone interact. energy: -1.169 local terms energy: -476.642597 where: bonds (distance) C4'-P energy: -105.754 bonds (distance) P-C4' energy: -134.855 flat angles C4'-P-C4' energy: -119.704 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 23.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1089.316847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.316847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.148031 (E_RNA) where: Base-Base interactions energy: -678.177 where: short stacking energy: -297.466 Base-Backbone interact. energy: -0.072 local terms energy: -446.899281 where: bonds (distance) C4'-P energy: -118.701 bonds (distance) P-C4' energy: -109.878 flat angles C4'-P-C4' energy: -100.660 flat angles P-C4'-P energy: -64.598 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 35.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1035.888423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.888423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.601554 (E_RNA) where: Base-Base interactions energy: -633.076 where: short stacking energy: -305.021 Base-Backbone interact. energy: -3.193 local terms energy: -432.333168 where: bonds (distance) C4'-P energy: -98.977 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -69.868 tors. eta vs tors. theta energy: -63.283 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1850.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.905767 (E_RNA) where: Base-Base interactions energy: -1202.618 where: short stacking energy: -563.317 Base-Backbone interact. energy: -1.360 local terms energy: -676.927259 where: bonds (distance) C4'-P energy: -138.870 bonds (distance) P-C4' energy: -139.539 flat angles C4'-P-C4' energy: -146.094 flat angles P-C4'-P energy: -92.482 tors. eta vs tors. theta energy: -159.943 Dist. restrs. and SS energy: 30.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1797.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.291120 (E_RNA) where: Base-Base interactions energy: -1217.389 where: short stacking energy: -529.247 Base-Backbone interact. energy: -0.415 local terms energy: -608.486839 where: bonds (distance) C4'-P energy: -130.218 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -129.311 Dist. restrs. and SS energy: 28.653 (S_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: 7 Temperature: 1.000000 Total energy: -1626.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.817848 (E_RNA) where: Base-Base interactions energy: -1077.990 where: short stacking energy: -500.834 Base-Backbone interact. energy: -2.210 local terms energy: -587.617752 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -116.031 flat angles C4'-P-C4' energy: -115.207 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 40.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1609.330945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.330945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.116280 (E_RNA) where: Base-Base interactions energy: -1028.347 where: short stacking energy: -446.128 Base-Backbone interact. energy: -1.495 local terms energy: -606.273931 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -131.295 flat angles C4'-P-C4' energy: -136.992 flat angles P-C4'-P energy: -80.663 tors. eta vs tors. theta energy: -110.794 Dist. restrs. and SS energy: 26.785 (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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1636.690605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.690605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.109900 (E_RNA) where: Base-Base interactions energy: -1071.345 where: short stacking energy: -464.838 Base-Backbone interact. energy: -2.276 local terms energy: -580.488689 where: bonds (distance) C4'-P energy: -138.582 bonds (distance) P-C4' energy: -115.236 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -64.425 tors. eta vs tors. theta energy: -140.881 Dist. restrs. and SS energy: 17.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1373.176947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.176947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.610822 (E_RNA) where: Base-Base interactions energy: -857.395 where: short stacking energy: -375.021 Base-Backbone interact. energy: -3.777 local terms energy: -543.438808 where: bonds (distance) C4'-P energy: -140.662 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -122.969 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -85.955 Dist. restrs. and SS energy: 31.434 (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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1263.377992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.377992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.307454 (E_RNA) where: Base-Base interactions energy: -811.415 where: short stacking energy: -353.301 Base-Backbone interact. energy: -3.023 local terms energy: -479.868798 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -125.466 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -70.477 Dist. restrs. and SS energy: 30.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1126.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.322018 (E_RNA) where: Base-Base interactions energy: -684.791 where: short stacking energy: -306.925 Base-Backbone interact. energy: -1.298 local terms energy: -471.232653 where: bonds (distance) C4'-P energy: -112.355 bonds (distance) P-C4' energy: -128.875 flat angles C4'-P-C4' energy: -112.467 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -53.295 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1131.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.487958 (E_RNA) where: Base-Base interactions energy: -704.403 where: short stacking energy: -304.680 Base-Backbone interact. energy: -1.730 local terms energy: -458.355213 where: bonds (distance) C4'-P energy: -102.471 bonds (distance) P-C4' energy: -130.121 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -76.954 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 32.786 (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: 7 Temperature: 1.350000 Total energy: -1044.799567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.799567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.187179 (E_RNA) where: Base-Base interactions energy: -632.016 where: short stacking energy: -252.507 Base-Backbone interact. energy: 8.382 local terms energy: -452.552698 where: bonds (distance) C4'-P energy: -117.408 bonds (distance) P-C4' energy: -128.967 flat angles C4'-P-C4' energy: -116.709 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 31.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1910.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.355227 (E_RNA) where: Base-Base interactions energy: -1260.000 where: short stacking energy: -552.743 Base-Backbone interact. energy: -3.315 local terms energy: -676.040349 where: bonds (distance) C4'-P energy: -155.762 bonds (distance) P-C4' energy: -129.126 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -101.523 tors. eta vs tors. theta energy: -142.281 Dist. restrs. and SS energy: 28.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1816.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.379696 (E_RNA) where: Base-Base interactions energy: -1190.792 where: short stacking energy: -532.609 Base-Backbone interact. energy: -2.238 local terms energy: -642.350189 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -81.798 tors. eta vs tors. theta energy: -140.518 Dist. restrs. and SS energy: 18.407 (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: 8 Temperature: 1.000000 Total energy: -1657.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.901654 (E_RNA) where: Base-Base interactions energy: -1072.431 where: short stacking energy: -506.651 Base-Backbone interact. energy: -0.778 local terms energy: -621.691746 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -129.411 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1594.910852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.910852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.799298 (E_RNA) where: Base-Base interactions energy: -1033.379 where: short stacking energy: -451.374 Base-Backbone interact. energy: 3.193 local terms energy: -585.613380 where: bonds (distance) C4'-P energy: -134.567 bonds (distance) P-C4' energy: -121.548 flat angles C4'-P-C4' energy: -143.833 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: 20.888 (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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1676.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.588520 (E_RNA) where: Base-Base interactions energy: -1105.213 where: short stacking energy: -460.954 Base-Backbone interact. energy: -3.669 local terms energy: -580.706988 where: bonds (distance) C4'-P energy: -125.837 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -116.880 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -118.651 Dist. restrs. and SS energy: 13.452 (S_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: 8 Temperature: 1.150000 Total energy: -1491.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.297670 (E_RNA) where: Base-Base interactions energy: -964.390 where: short stacking energy: -432.480 Base-Backbone interact. energy: 1.058 local terms energy: -554.965905 where: bonds (distance) C4'-P energy: -104.077 bonds (distance) P-C4' energy: -118.026 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -79.128 tors. eta vs tors. theta energy: -112.675 Dist. restrs. and SS energy: 26.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1298.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.268054 (E_RNA) where: Base-Base interactions energy: -839.828 where: short stacking energy: -368.703 Base-Backbone interact. energy: 3.216 local terms energy: -484.656542 where: bonds (distance) C4'-P energy: -104.186 bonds (distance) P-C4' energy: -134.318 flat angles C4'-P-C4' energy: -105.490 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 22.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1211.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.675269 (E_RNA) where: Base-Base interactions energy: -768.205 where: short stacking energy: -335.815 Base-Backbone interact. energy: 2.086 local terms energy: -461.556074 where: bonds (distance) C4'-P energy: -91.653 bonds (distance) P-C4' energy: -112.644 flat angles C4'-P-C4' energy: -118.558 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1147.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.330474 (E_RNA) where: Base-Base interactions energy: -716.078 where: short stacking energy: -310.237 Base-Backbone interact. energy: -2.486 local terms energy: -463.766863 where: bonds (distance) C4'-P energy: -125.416 bonds (distance) P-C4' energy: -105.421 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -63.581 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1078.554462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.554462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.445300 (E_RNA) where: Base-Base interactions energy: -638.858 where: short stacking energy: -268.701 Base-Backbone interact. energy: -1.483 local terms energy: -448.105175 where: bonds (distance) C4'-P energy: -121.345 bonds (distance) P-C4' energy: -115.582 flat angles C4'-P-C4' energy: -99.447 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 9.891 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1905.268566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.268566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.972649 (E_RNA) where: Base-Base interactions energy: -1238.236 where: short stacking energy: -566.174 Base-Backbone interact. energy: -0.683 local terms energy: -692.054426 where: bonds (distance) C4'-P energy: -137.032 bonds (distance) P-C4' energy: -149.268 flat angles C4'-P-C4' energy: -146.378 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -156.258 Dist. restrs. and SS energy: 25.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1795.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.537649 (E_RNA) where: Base-Base interactions energy: -1174.471 where: short stacking energy: -521.251 Base-Backbone interact. energy: -0.912 local terms energy: -641.153777 where: bonds (distance) C4'-P energy: -140.066 bonds (distance) P-C4' energy: -128.647 flat angles C4'-P-C4' energy: -136.487 flat angles P-C4'-P energy: -104.690 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 21.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1694.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.103304 (E_RNA) where: Base-Base interactions energy: -1096.164 where: short stacking energy: -490.542 Base-Backbone interact. energy: -1.149 local terms energy: -630.789535 where: bonds (distance) C4'-P energy: -137.136 bonds (distance) P-C4' energy: -123.373 flat angles C4'-P-C4' energy: -150.517 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -137.053 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1803.403695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.403695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.423540 (E_RNA) where: Base-Base interactions energy: -1200.720 where: short stacking energy: -527.834 Base-Backbone interact. energy: -3.759 local terms energy: -613.944840 where: bonds (distance) C4'-P energy: -121.402 bonds (distance) P-C4' energy: -139.480 flat angles C4'-P-C4' energy: -128.927 flat angles P-C4'-P energy: -80.563 tors. eta vs tors. theta energy: -143.572 Dist. restrs. and SS energy: 15.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1580.064648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.064648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.128715 (E_RNA) where: Base-Base interactions energy: -1034.636 where: short stacking energy: -450.294 Base-Backbone interact. energy: -1.501 local terms energy: -563.991320 where: bonds (distance) C4'-P energy: -139.500 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -117.425 flat angles P-C4'-P energy: -83.733 tors. eta vs tors. theta energy: -107.273 Dist. restrs. and SS energy: 20.064 (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: -1476.551906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.551906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.435562 (E_RNA) where: Base-Base interactions energy: -958.450 where: short stacking energy: -385.793 Base-Backbone interact. energy: -1.383 local terms energy: -542.602158 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -129.570 flat angles C4'-P-C4' energy: -121.964 flat angles P-C4'-P energy: -75.778 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: 25.884 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1362.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.247434 (E_RNA) where: Base-Base interactions energy: -854.244 where: short stacking energy: -388.470 Base-Backbone interact. energy: -0.793 local terms energy: -523.210740 where: bonds (distance) C4'-P energy: -108.732 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -124.243 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 15.389 (S_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: 9 Temperature: 1.250000 Total energy: -1282.569063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.569063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.850724 (E_RNA) where: Base-Base interactions energy: -801.822 where: short stacking energy: -349.382 Base-Backbone interact. energy: 5.228 local terms energy: -523.256059 where: bonds (distance) C4'-P energy: -118.194 bonds (distance) P-C4' energy: -133.538 flat angles C4'-P-C4' energy: -112.000 flat angles P-C4'-P energy: -74.415 tors. eta vs tors. theta energy: -85.109 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1156.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.433911 (E_RNA) where: Base-Base interactions energy: -724.918 where: short stacking energy: -313.736 Base-Backbone interact. energy: 0.876 local terms energy: -453.392376 where: bonds (distance) C4'-P energy: -90.742 bonds (distance) P-C4' energy: -106.898 flat angles C4'-P-C4' energy: -113.717 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 21.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1205.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.662251 (E_RNA) where: Base-Base interactions energy: -763.830 where: short stacking energy: -336.952 Base-Backbone interact. energy: 4.573 local terms energy: -458.405281 where: bonds (distance) C4'-P energy: -115.425 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1943.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.904211 (E_RNA) where: Base-Base interactions energy: -1276.645 where: short stacking energy: -560.798 Base-Backbone interact. energy: -2.237 local terms energy: -688.022193 where: bonds (distance) C4'-P energy: -129.847 bonds (distance) P-C4' energy: -146.859 flat angles C4'-P-C4' energy: -156.613 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -164.650 Dist. restrs. and SS energy: 23.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1853.607239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.607239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.295598 (E_RNA) where: Base-Base interactions energy: -1201.790 where: short stacking energy: -518.947 Base-Backbone interact. energy: 0.911 local terms energy: -668.416057 where: bonds (distance) C4'-P energy: -148.814 bonds (distance) P-C4' energy: -138.419 flat angles C4'-P-C4' energy: -142.531 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -136.734 Dist. restrs. and SS energy: 15.688 (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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1854.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.749085 (E_RNA) where: Base-Base interactions energy: -1232.709 where: short stacking energy: -528.835 Base-Backbone interact. energy: -3.864 local terms energy: -633.176389 where: bonds (distance) C4'-P energy: -125.472 bonds (distance) P-C4' energy: -144.102 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -141.707 Dist. restrs. and SS energy: 14.893 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1657.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.253595 (E_RNA) where: Base-Base interactions energy: -1107.928 where: short stacking energy: -476.185 Base-Backbone interact. energy: -3.926 local terms energy: -571.398882 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -121.760 flat angles C4'-P-C4' energy: -123.495 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -119.805 Dist. restrs. and SS energy: 25.764 (S_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: 10 Temperature: 1.100000 Total energy: -1591.418981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.218738 (E_RNA) where: Base-Base interactions energy: -1045.433 where: short stacking energy: -464.034 Base-Backbone interact. energy: -1.826 local terms energy: -567.960432 where: bonds (distance) C4'-P energy: -123.739 bonds (distance) P-C4' energy: -127.156 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -66.115 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 23.800 (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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1471.083444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.083444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.758860 (E_RNA) where: Base-Base interactions energy: -954.443 where: short stacking energy: -431.764 Base-Backbone interact. energy: 4.318 local terms energy: -552.633331 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -111.322 flat angles C4'-P-C4' energy: -125.101 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -122.903 Dist. restrs. and SS energy: 31.675 (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: 10 Temperature: 1.200000 Total energy: -1382.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.111587 (E_RNA) where: Base-Base interactions energy: -857.716 where: short stacking energy: -390.276 Base-Backbone interact. energy: 0.386 local terms energy: -537.780827 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -128.632 flat angles C4'-P-C4' energy: -109.884 flat angles P-C4'-P energy: -84.623 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1282.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.467635 (E_RNA) where: Base-Base interactions energy: -809.551 where: short stacking energy: -352.791 Base-Backbone interact. energy: -1.213 local terms energy: -509.704009 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -116.556 flat angles C4'-P-C4' energy: -126.988 flat angles P-C4'-P energy: -77.485 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: 37.480 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1229.424992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.424992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.920106 (E_RNA) where: Base-Base interactions energy: -770.321 where: short stacking energy: -338.082 Base-Backbone interact. energy: -3.006 local terms energy: -481.592475 where: bonds (distance) C4'-P energy: -109.491 bonds (distance) P-C4' energy: -109.102 flat angles C4'-P-C4' energy: -113.407 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 25.495 (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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1018.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.990250 (E_RNA) where: Base-Base interactions energy: -620.058 where: short stacking energy: -252.097 Base-Backbone interact. energy: -1.687 local terms energy: -428.245753 where: bonds (distance) C4'-P energy: -128.353 bonds (distance) P-C4' energy: -103.227 flat angles C4'-P-C4' energy: -110.291 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 31.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1956.344215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.344215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.336437 (E_RNA) where: Base-Base interactions energy: -1283.601 where: short stacking energy: -580.821 Base-Backbone interact. energy: -3.094 local terms energy: -694.642040 where: bonds (distance) C4'-P energy: -146.165 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -153.159 flat angles P-C4'-P energy: -87.825 tors. eta vs tors. theta energy: -168.556 Dist. restrs. and SS energy: 24.992 (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: 11 Temperature: 0.950000 Total energy: -1913.288153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.288153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.380025 (E_RNA) where: Base-Base interactions energy: -1258.082 where: short stacking energy: -551.314 Base-Backbone interact. energy: -0.849 local terms energy: -674.449282 where: bonds (distance) C4'-P energy: -139.090 bonds (distance) P-C4' energy: -137.489 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 20.092 (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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1856.135233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.135233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.850246 (E_RNA) where: Base-Base interactions energy: -1210.190 where: short stacking energy: -548.014 Base-Backbone interact. energy: 1.736 local terms energy: -661.395480 where: bonds (distance) C4'-P energy: -128.179 bonds (distance) P-C4' energy: -145.321 flat angles C4'-P-C4' energy: -142.891 flat angles P-C4'-P energy: -90.731 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1716.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.736378 (E_RNA) where: Base-Base interactions energy: -1136.958 where: short stacking energy: -523.385 Base-Backbone interact. energy: -0.475 local terms energy: -595.302969 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -132.545 flat angles C4'-P-C4' energy: -133.705 flat angles P-C4'-P energy: -79.710 tors. eta vs tors. theta energy: -136.459 Dist. restrs. and SS energy: 16.068 (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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1561.239586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.239586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.855643 (E_RNA) where: Base-Base interactions energy: -1001.415 where: short stacking energy: -439.802 Base-Backbone interact. energy: -3.100 local terms energy: -585.340192 where: bonds (distance) C4'-P energy: -119.134 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -133.070 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -113.975 Dist. restrs. and SS energy: 28.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1471.741005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.197714 (E_RNA) where: Base-Base interactions energy: -955.120 where: short stacking energy: -435.761 Base-Backbone interact. energy: -2.260 local terms energy: -541.817573 where: bonds (distance) C4'-P energy: -109.495 bonds (distance) P-C4' energy: -123.156 flat angles C4'-P-C4' energy: -125.728 flat angles P-C4'-P energy: -69.068 tors. eta vs tors. theta energy: -114.370 Dist. restrs. and SS energy: 27.457 (S_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: 11 Temperature: 1.200000 Total energy: -1343.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.970637 (E_RNA) where: Base-Base interactions energy: -863.253 where: short stacking energy: -389.222 Base-Backbone interact. energy: 0.929 local terms energy: -499.646366 where: bonds (distance) C4'-P energy: -118.087 bonds (distance) P-C4' energy: -124.880 flat angles C4'-P-C4' energy: -103.629 flat angles P-C4'-P energy: -71.740 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: 18.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1320.183850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.183850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.032334 (E_RNA) where: Base-Base interactions energy: -868.410 where: short stacking energy: -391.989 Base-Backbone interact. energy: -3.070 local terms energy: -483.551503 where: bonds (distance) C4'-P energy: -111.562 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -113.224 flat angles P-C4'-P energy: -74.763 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: 34.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1247.137534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.137534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.175578 (E_RNA) where: Base-Base interactions energy: -811.723 where: short stacking energy: -360.786 Base-Backbone interact. energy: -3.600 local terms energy: -447.852715 where: bonds (distance) C4'-P energy: -97.771 bonds (distance) P-C4' energy: -90.298 flat angles C4'-P-C4' energy: -105.322 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -84.351 Dist. restrs. and SS energy: 16.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1031.476916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.476916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.393200 (E_RNA) where: Base-Base interactions energy: -646.774 where: short stacking energy: -281.511 Base-Backbone interact. energy: 6.135 local terms energy: -420.754508 where: bonds (distance) C4'-P energy: -112.188 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -79.496 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 29.916 (S_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: 12 Temperature: 0.900000 Total energy: -1999.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.804920 (E_RNA) where: Base-Base interactions energy: -1332.179 where: short stacking energy: -602.314 Base-Backbone interact. energy: -1.934 local terms energy: -691.692224 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -146.351 flat angles P-C4'-P energy: -106.903 tors. eta vs tors. theta energy: -182.813 Dist. restrs. and SS energy: 26.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1945.728631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.728631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.039153 (E_RNA) where: Base-Base interactions energy: -1272.366 where: short stacking energy: -560.807 Base-Backbone interact. energy: -1.883 local terms energy: -686.790646 where: bonds (distance) C4'-P energy: -131.244 bonds (distance) P-C4' energy: -146.522 flat angles C4'-P-C4' energy: -155.417 flat angles P-C4'-P energy: -98.446 tors. eta vs tors. theta energy: -155.161 Dist. restrs. and SS energy: 15.311 (S_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: -1841.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.938356 (E_RNA) where: Base-Base interactions energy: -1211.215 where: short stacking energy: -508.560 Base-Backbone interact. energy: -4.841 local terms energy: -638.882715 where: bonds (distance) C4'-P energy: -132.686 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -146.251 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -143.194 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1720.834181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.834181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.157699 (E_RNA) where: Base-Base interactions energy: -1134.977 where: short stacking energy: -505.045 Base-Backbone interact. energy: -0.737 local terms energy: -602.443035 where: bonds (distance) C4'-P energy: -122.464 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -150.910 Dist. restrs. and SS energy: 17.324 (S_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: 12 Temperature: 1.100000 Total energy: -1650.527507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.527507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.746229 (E_RNA) where: Base-Base interactions energy: -1078.813 where: short stacking energy: -506.452 Base-Backbone interact. energy: -1.813 local terms energy: -600.119961 where: bonds (distance) C4'-P energy: -128.159 bonds (distance) P-C4' energy: -118.166 flat angles C4'-P-C4' energy: -147.242 flat angles P-C4'-P energy: -82.809 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 30.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1500.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.709824 (E_RNA) where: Base-Base interactions energy: -974.641 where: short stacking energy: -396.181 Base-Backbone interact. energy: -0.242 local terms energy: -546.827074 where: bonds (distance) C4'-P energy: -114.476 bonds (distance) P-C4' energy: -113.734 flat angles C4'-P-C4' energy: -139.591 flat angles P-C4'-P energy: -77.363 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: 21.646 (S_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: 12 Temperature: 1.200000 Total energy: -1378.479863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.479863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.787269 (E_RNA) where: Base-Base interactions energy: -891.260 where: short stacking energy: -397.711 Base-Backbone interact. energy: 1.327 local terms energy: -511.854703 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -122.183 flat angles C4'-P-C4' energy: -126.666 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 23.307 (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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1283.096228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.096228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.406202 (E_RNA) where: Base-Base interactions energy: -840.027 where: short stacking energy: -353.455 Base-Backbone interact. energy: -2.423 local terms energy: -456.956424 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -109.814 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1255.525713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.525713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.661668 (E_RNA) where: Base-Base interactions energy: -795.273 where: short stacking energy: -362.375 Base-Backbone interact. energy: 0.394 local terms energy: -483.782855 where: bonds (distance) C4'-P energy: -107.087 bonds (distance) P-C4' energy: -107.595 flat angles C4'-P-C4' energy: -108.926 flat angles P-C4'-P energy: -74.038 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: 23.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1035.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.261968 (E_RNA) where: Base-Base interactions energy: -645.204 where: short stacking energy: -304.546 Base-Backbone interact. energy: -1.044 local terms energy: -427.014752 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -81.121 flat angles C4'-P-C4' energy: -108.740 flat angles P-C4'-P energy: -70.880 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 37.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2012.712477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.712477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.786801 (E_RNA) where: Base-Base interactions energy: -1320.735 where: short stacking energy: -579.694 Base-Backbone interact. energy: -1.155 local terms energy: -716.896739 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -138.458 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -184.549 Dist. restrs. and SS energy: 26.074 (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: 13 Temperature: 0.950000 Total energy: -1957.239019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.239019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.631207 (E_RNA) where: Base-Base interactions energy: -1280.111 where: short stacking energy: -561.391 Base-Backbone interact. energy: -2.892 local terms energy: -693.628060 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -147.355 flat angles P-C4'-P energy: -104.305 tors. eta vs tors. theta energy: -174.187 Dist. restrs. and SS energy: 19.392 (S_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: -1878.784919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.784919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.994061 (E_RNA) where: Base-Base interactions energy: -1249.204 where: short stacking energy: -540.590 Base-Backbone interact. energy: -7.554 local terms energy: -635.236046 where: bonds (distance) C4'-P energy: -129.471 bonds (distance) P-C4' energy: -120.967 flat angles C4'-P-C4' energy: -135.912 flat angles P-C4'-P energy: -88.054 tors. eta vs tors. theta energy: -160.832 Dist. restrs. and SS energy: 13.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1723.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.025424 (E_RNA) where: Base-Base interactions energy: -1133.415 where: short stacking energy: -502.239 Base-Backbone interact. energy: -3.923 local terms energy: -610.687763 where: bonds (distance) C4'-P energy: -123.754 bonds (distance) P-C4' energy: -127.875 flat angles C4'-P-C4' energy: -123.519 flat angles P-C4'-P energy: -88.740 tors. eta vs tors. theta energy: -146.800 Dist. restrs. and SS energy: 24.603 (S_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: 13 Temperature: 1.100000 Total energy: -1668.554771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.554771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.290245 (E_RNA) where: Base-Base interactions energy: -1089.857 where: short stacking energy: -503.685 Base-Backbone interact. energy: 0.221 local terms energy: -599.653757 where: bonds (distance) C4'-P energy: -131.600 bonds (distance) P-C4' energy: -108.856 flat angles C4'-P-C4' energy: -141.625 flat angles P-C4'-P energy: -83.101 tors. eta vs tors. theta energy: -134.471 Dist. restrs. and SS energy: 20.735 (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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1554.609672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.609672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.032485 (E_RNA) where: Base-Base interactions energy: -1011.207 where: short stacking energy: -431.180 Base-Backbone interact. energy: -0.276 local terms energy: -548.549835 where: bonds (distance) C4'-P energy: -132.574 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -80.866 tors. eta vs tors. theta energy: -96.757 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1338.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.664474 (E_RNA) where: Base-Base interactions energy: -859.440 where: short stacking energy: -359.437 Base-Backbone interact. energy: -0.156 local terms energy: -506.068197 where: bonds (distance) C4'-P energy: -127.695 bonds (distance) P-C4' energy: -121.144 flat angles C4'-P-C4' energy: -128.483 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 26.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1306.902067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.902067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.036808 (E_RNA) where: Base-Base interactions energy: -839.333 where: short stacking energy: -336.158 Base-Backbone interact. energy: -4.210 local terms energy: -478.493693 where: bonds (distance) C4'-P energy: -113.247 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -76.155 tors. eta vs tors. theta energy: -63.725 Dist. restrs. and SS energy: 15.135 (S_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: 13 Temperature: 1.300000 Total energy: -1275.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.026681 (E_RNA) where: Base-Base interactions energy: -816.907 where: short stacking energy: -378.879 Base-Backbone interact. energy: -0.784 local terms energy: -479.335656 where: bonds (distance) C4'-P energy: -123.681 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -115.285 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -79.400 Dist. restrs. and SS energy: 21.175 (S_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: 13 Temperature: 1.350000 Total energy: -1100.427740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.560831 (E_RNA) where: Base-Base interactions energy: -637.580 where: short stacking energy: -274.216 Base-Backbone interact. energy: 1.886 local terms energy: -495.866359 where: bonds (distance) C4'-P energy: -126.096 bonds (distance) P-C4' energy: -131.279 flat angles C4'-P-C4' energy: -121.874 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 31.133 (S_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: 14 Temperature: 0.900000 Total energy: -2043.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.140808 (E_RNA) where: Base-Base interactions energy: -1359.784 where: short stacking energy: -613.822 Base-Backbone interact. energy: -1.431 local terms energy: -708.925552 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -148.974 flat angles P-C4'-P energy: -111.837 tors. eta vs tors. theta energy: -172.632 Dist. restrs. and SS energy: 26.224 (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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1978.606860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.606860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.325976 (E_RNA) where: Base-Base interactions energy: -1301.722 where: short stacking energy: -584.929 Base-Backbone interact. energy: -5.891 local terms energy: -685.712746 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -102.330 tors. eta vs tors. theta energy: -175.596 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1889.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.452425 (E_RNA) where: Base-Base interactions energy: -1256.773 where: short stacking energy: -563.952 Base-Backbone interact. energy: -2.082 local terms energy: -640.596852 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -125.346 flat angles C4'-P-C4' energy: -145.192 flat angles P-C4'-P energy: -84.224 tors. eta vs tors. theta energy: -158.602 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1731.436768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.436768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.088017 (E_RNA) where: Base-Base interactions energy: -1133.409 where: short stacking energy: -515.001 Base-Backbone interact. energy: 0.222 local terms energy: -616.901026 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -128.992 flat angles C4'-P-C4' energy: -129.940 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -141.568 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1655.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.574530 (E_RNA) where: Base-Base interactions energy: -1091.857 where: short stacking energy: -482.481 Base-Backbone interact. energy: -1.103 local terms energy: -576.614697 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -122.359 flat angles C4'-P-C4' energy: -128.356 flat angles P-C4'-P energy: -89.955 tors. eta vs tors. theta energy: -116.437 Dist. restrs. and SS energy: 13.866 (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: 14 Temperature: 1.150000 Total energy: -1561.067513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.067513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.502736 (E_RNA) where: Base-Base interactions energy: -1015.010 where: short stacking energy: -465.354 Base-Backbone interact. energy: 0.829 local terms energy: -553.321511 where: bonds (distance) C4'-P energy: -123.305 bonds (distance) P-C4' energy: -118.954 flat angles C4'-P-C4' energy: -137.707 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1448.118032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.118032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.197062 (E_RNA) where: Base-Base interactions energy: -916.897 where: short stacking energy: -400.167 Base-Backbone interact. energy: 1.188 local terms energy: -546.488400 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -123.265 flat angles C4'-P-C4' energy: -130.713 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1256.360905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.360905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.293941 (E_RNA) where: Base-Base interactions energy: -835.448 where: short stacking energy: -366.257 Base-Backbone interact. energy: -2.866 local terms energy: -443.980105 where: bonds (distance) C4'-P energy: -109.911 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -115.520 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 25.933 (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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1287.433043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.447314 (E_RNA) where: Base-Base interactions energy: -823.757 where: short stacking energy: -360.525 Base-Backbone interact. energy: -0.816 local terms energy: -482.874376 where: bonds (distance) C4'-P energy: -104.198 bonds (distance) P-C4' energy: -113.944 flat angles C4'-P-C4' energy: -106.031 flat angles P-C4'-P energy: -75.813 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 20.014 (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: 14 Temperature: 1.350000 Total energy: -1101.979287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.979287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.455729 (E_RNA) where: Base-Base interactions energy: -711.227 where: short stacking energy: -301.678 Base-Backbone interact. energy: 2.614 local terms energy: -417.842460 where: bonds (distance) C4'-P energy: -98.837 bonds (distance) P-C4' energy: -100.983 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 24.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2053.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.259859 (E_RNA) where: Base-Base interactions energy: -1389.111 where: short stacking energy: -630.308 Base-Backbone interact. energy: -3.161 local terms energy: -687.987277 where: bonds (distance) C4'-P energy: -144.535 bonds (distance) P-C4' energy: -126.227 flat angles C4'-P-C4' energy: -140.124 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -182.290 Dist. restrs. and SS energy: 26.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1964.621191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.621191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.963104 (E_RNA) where: Base-Base interactions energy: -1308.269 where: short stacking energy: -602.462 Base-Backbone interact. energy: -2.571 local terms energy: -671.123219 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -174.141 Dist. restrs. and SS energy: 17.342 (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: 15 Temperature: 1.000000 Total energy: -1911.040241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.040241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.290059 (E_RNA) where: Base-Base interactions energy: -1266.108 where: short stacking energy: -571.181 Base-Backbone interact. energy: -3.592 local terms energy: -662.589900 where: bonds (distance) C4'-P energy: -123.806 bonds (distance) P-C4' energy: -138.535 flat angles C4'-P-C4' energy: -146.538 flat angles P-C4'-P energy: -98.432 tors. eta vs tors. theta energy: -155.279 Dist. restrs. and SS energy: 21.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1764.218596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.218596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.420545 (E_RNA) where: Base-Base interactions energy: -1156.520 where: short stacking energy: -502.679 Base-Backbone interact. energy: -2.662 local terms energy: -634.238564 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -140.130 flat angles C4'-P-C4' energy: -136.997 flat angles P-C4'-P energy: -103.129 tors. eta vs tors. theta energy: -140.640 Dist. restrs. and SS energy: 29.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1587.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.658636 (E_RNA) where: Base-Base interactions energy: -1035.009 where: short stacking energy: -442.907 Base-Backbone interact. energy: 3.869 local terms energy: -576.517827 where: bonds (distance) C4'-P energy: -131.235 bonds (distance) P-C4' energy: -120.050 flat angles C4'-P-C4' energy: -132.497 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -106.175 Dist. restrs. and SS energy: 19.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1608.077868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.077868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.400623 (E_RNA) where: Base-Base interactions energy: -1047.993 where: short stacking energy: -456.318 Base-Backbone interact. energy: -2.224 local terms energy: -561.182761 where: bonds (distance) C4'-P energy: -117.945 bonds (distance) P-C4' energy: -123.411 flat angles C4'-P-C4' energy: -135.917 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1427.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.343740 (E_RNA) where: Base-Base interactions energy: -888.169 where: short stacking energy: -404.760 Base-Backbone interact. energy: 0.947 local terms energy: -561.121452 where: bonds (distance) C4'-P energy: -120.287 bonds (distance) P-C4' energy: -129.335 flat angles C4'-P-C4' energy: -136.730 flat angles P-C4'-P energy: -77.783 tors. eta vs tors. theta energy: -96.986 Dist. restrs. and SS energy: 20.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1357.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.100998 (E_RNA) where: Base-Base interactions energy: -859.752 where: short stacking energy: -357.450 Base-Backbone interact. energy: 2.314 local terms energy: -510.662788 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -114.330 flat angles P-C4'-P energy: -82.897 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1115.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.466895 (E_RNA) where: Base-Base interactions energy: -706.793 where: short stacking energy: -313.685 Base-Backbone interact. energy: 1.541 local terms energy: -442.215276 where: bonds (distance) C4'-P energy: -101.992 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -103.085 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 32.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1063.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.740664 (E_RNA) where: Base-Base interactions energy: -664.144 where: short stacking energy: -271.847 Base-Backbone interact. energy: 2.080 local terms energy: -432.676554 where: bonds (distance) C4'-P energy: -102.516 bonds (distance) P-C4' energy: -126.043 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -42.413 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2066.188430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.188430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.366323 (E_RNA) where: Base-Base interactions energy: -1385.890 where: short stacking energy: -604.691 Base-Backbone interact. energy: -0.001 local terms energy: -703.474682 where: bonds (distance) C4'-P energy: -135.399 bonds (distance) P-C4' energy: -143.231 flat angles C4'-P-C4' energy: -148.222 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -184.193 Dist. restrs. and SS energy: 23.178 (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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1985.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.188308 (E_RNA) where: Base-Base interactions energy: -1308.724 where: short stacking energy: -591.394 Base-Backbone interact. energy: 1.389 local terms energy: -693.853928 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -139.562 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -174.520 Dist. restrs. and SS energy: 15.529 (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: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1918.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.381794 (E_RNA) where: Base-Base interactions energy: -1278.633 where: short stacking energy: -553.695 Base-Backbone interact. energy: -3.293 local terms energy: -647.456564 where: bonds (distance) C4'-P energy: -139.771 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -142.705 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -153.141 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1735.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.978339 (E_RNA) where: Base-Base interactions energy: -1147.775 where: short stacking energy: -506.867 Base-Backbone interact. energy: -0.706 local terms energy: -617.497333 where: bonds (distance) C4'-P energy: -140.874 bonds (distance) P-C4' energy: -137.242 flat angles C4'-P-C4' energy: -133.833 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -133.728 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: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1638.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.413845 (E_RNA) where: Base-Base interactions energy: -1066.378 where: short stacking energy: -432.308 Base-Backbone interact. energy: -3.630 local terms energy: -576.405613 where: bonds (distance) C4'-P energy: -125.649 bonds (distance) P-C4' energy: -133.732 flat angles C4'-P-C4' energy: -131.261 flat angles P-C4'-P energy: -73.815 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1577.398796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.398796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.237361 (E_RNA) where: Base-Base interactions energy: -1037.388 where: short stacking energy: -448.669 Base-Backbone interact. energy: -1.251 local terms energy: -562.598603 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -111.559 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -87.415 tors. eta vs tors. theta energy: -112.219 Dist. restrs. and SS energy: 23.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1416.747621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.747621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.623835 (E_RNA) where: Base-Base interactions energy: -905.194 where: short stacking energy: -389.269 Base-Backbone interact. energy: -2.488 local terms energy: -521.942123 where: bonds (distance) C4'-P energy: -115.276 bonds (distance) P-C4' energy: -125.968 flat angles C4'-P-C4' energy: -99.279 flat angles P-C4'-P energy: -93.598 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 12.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1360.587217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.587217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.928210 (E_RNA) where: Base-Base interactions energy: -853.605 where: short stacking energy: -384.084 Base-Backbone interact. energy: 0.282 local terms energy: -527.605299 where: bonds (distance) C4'-P energy: -131.143 bonds (distance) P-C4' energy: -108.492 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -80.010 tors. eta vs tors. theta energy: -87.082 Dist. restrs. and SS energy: 20.341 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1121.130891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.130891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.353279 (E_RNA) where: Base-Base interactions energy: -674.033 where: short stacking energy: -291.412 Base-Backbone interact. energy: 1.215 local terms energy: -482.536008 where: bonds (distance) C4'-P energy: -124.191 bonds (distance) P-C4' energy: -120.951 flat angles C4'-P-C4' energy: -118.081 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 34.222 (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: 16 Temperature: 1.350000 Total energy: -1053.749662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.749662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.250132 (E_RNA) where: Base-Base interactions energy: -653.172 where: short stacking energy: -297.214 Base-Backbone interact. energy: -2.743 local terms energy: -420.335023 where: bonds (distance) C4'-P energy: -111.762 bonds (distance) P-C4' energy: -104.766 flat angles C4'-P-C4' energy: -112.617 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 22.500 (S_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: 17 Temperature: 0.900000 Total energy: -2054.288188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.226495 (E_RNA) where: Base-Base interactions energy: -1360.032 where: short stacking energy: -611.795 Base-Backbone interact. energy: -3.756 local terms energy: -715.437996 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -145.709 flat angles C4'-P-C4' energy: -163.541 flat angles P-C4'-P energy: -104.856 tors. eta vs tors. theta energy: -163.163 Dist. restrs. and SS energy: 24.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2037.644415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.644415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.547574 (E_RNA) where: Base-Base interactions energy: -1372.324 where: short stacking energy: -610.988 Base-Backbone interact. energy: 2.097 local terms energy: -680.320278 where: bonds (distance) C4'-P energy: -122.762 bonds (distance) P-C4' energy: -151.607 flat angles C4'-P-C4' energy: -146.760 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -181.142 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1896.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.384173 (E_RNA) where: Base-Base interactions energy: -1256.476 where: short stacking energy: -565.624 Base-Backbone interact. energy: -0.519 local terms energy: -654.389432 where: bonds (distance) C4'-P energy: -117.284 bonds (distance) P-C4' energy: -132.494 flat angles C4'-P-C4' energy: -141.116 flat angles P-C4'-P energy: -101.718 tors. eta vs tors. theta energy: -161.776 Dist. restrs. and SS energy: 14.922 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1788.758403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.758403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.125833 (E_RNA) where: Base-Base interactions energy: -1157.641 where: short stacking energy: -521.902 Base-Backbone interact. energy: 0.756 local terms energy: -653.240253 where: bonds (distance) C4'-P energy: -142.150 bonds (distance) P-C4' energy: -130.633 flat angles C4'-P-C4' energy: -132.036 flat angles P-C4'-P energy: -94.405 tors. eta vs tors. theta energy: -154.016 Dist. restrs. and SS energy: 21.367 (S_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: 17 Temperature: 1.100000 Total energy: -1675.702666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.702666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.839848 (E_RNA) where: Base-Base interactions energy: -1115.457 where: short stacking energy: -485.118 Base-Backbone interact. energy: -4.595 local terms energy: -570.787113 where: bonds (distance) C4'-P energy: -130.816 bonds (distance) P-C4' energy: -116.599 flat angles C4'-P-C4' energy: -116.211 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -125.696 Dist. restrs. and SS energy: 15.137 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1656.228288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.228288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.897278 (E_RNA) where: Base-Base interactions energy: -1088.364 where: short stacking energy: -475.908 Base-Backbone interact. energy: 4.541 local terms energy: -588.074712 where: bonds (distance) C4'-P energy: -104.437 bonds (distance) P-C4' energy: -125.789 flat angles C4'-P-C4' energy: -128.457 flat angles P-C4'-P energy: -90.366 tors. eta vs tors. theta energy: -139.026 Dist. restrs. and SS energy: 15.669 (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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1417.364090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.364090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.876684 (E_RNA) where: Base-Base interactions energy: -902.244 where: short stacking energy: -385.655 Base-Backbone interact. energy: -0.379 local terms energy: -518.253267 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -116.925 flat angles C4'-P-C4' energy: -124.765 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1381.319073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.319073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.517762 (E_RNA) where: Base-Base interactions energy: -861.989 where: short stacking energy: -384.462 Base-Backbone interact. energy: -1.789 local terms energy: -544.740320 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -138.391 flat angles C4'-P-C4' energy: -126.095 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 27.199 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1184.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.218847 (E_RNA) where: Base-Base interactions energy: -708.937 where: short stacking energy: -316.944 Base-Backbone interact. energy: 1.550 local terms energy: -496.831604 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -127.091 flat angles C4'-P-C4' energy: -125.170 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 20.039 (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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1040.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.401079 (E_RNA) where: Base-Base interactions energy: -634.826 where: short stacking energy: -293.718 Base-Backbone interact. energy: 4.882 local terms energy: -446.457953 where: bonds (distance) C4'-P energy: -117.272 bonds (distance) P-C4' energy: -117.648 flat angles C4'-P-C4' energy: -110.157 flat angles P-C4'-P energy: -56.205 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 36.079 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2072.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.155963 (E_RNA) where: Base-Base interactions energy: -1384.824 where: short stacking energy: -634.866 Base-Backbone interact. energy: -3.571 local terms energy: -704.760860 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -153.535 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -179.028 Dist. restrs. and SS energy: 21.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2048.012351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.012351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.656432 (E_RNA) where: Base-Base interactions energy: -1364.497 where: short stacking energy: -597.084 Base-Backbone interact. energy: 0.859 local terms energy: -696.018145 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -150.372 flat angles C4'-P-C4' energy: -144.254 flat angles P-C4'-P energy: -98.200 tors. eta vs tors. theta energy: -168.751 Dist. restrs. and SS energy: 11.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1935.208507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.208507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.700276 (E_RNA) where: Base-Base interactions energy: -1312.581 where: short stacking energy: -557.609 Base-Backbone interact. energy: -2.842 local terms energy: -637.277767 where: bonds (distance) C4'-P energy: -127.345 bonds (distance) P-C4' energy: -125.309 flat angles C4'-P-C4' energy: -136.564 flat angles P-C4'-P energy: -89.787 tors. eta vs tors. theta energy: -158.273 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1801.401753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.401753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.202606 (E_RNA) where: Base-Base interactions energy: -1189.601 where: short stacking energy: -535.957 Base-Backbone interact. energy: -2.520 local terms energy: -640.080990 where: bonds (distance) C4'-P energy: -126.420 bonds (distance) P-C4' energy: -128.751 flat angles C4'-P-C4' energy: -129.850 flat angles P-C4'-P energy: -109.170 tors. eta vs tors. theta energy: -145.890 Dist. restrs. and SS energy: 30.801 (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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1677.774144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.774144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.582844 (E_RNA) where: Base-Base interactions energy: -1103.171 where: short stacking energy: -499.541 Base-Backbone interact. energy: 7.257 local terms energy: -601.668830 where: bonds (distance) C4'-P energy: -127.187 bonds (distance) P-C4' energy: -137.632 flat angles C4'-P-C4' energy: -143.986 flat angles P-C4'-P energy: -69.199 tors. eta vs tors. theta energy: -123.666 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1641.873413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.873413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.806262 (E_RNA) where: Base-Base interactions energy: -1090.433 where: short stacking energy: -497.568 Base-Backbone interact. energy: -3.231 local terms energy: -558.141808 where: bonds (distance) C4'-P energy: -102.619 bonds (distance) P-C4' energy: -121.377 flat angles C4'-P-C4' energy: -136.222 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -120.135 Dist. restrs. and SS energy: 9.933 (S_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: 18 Temperature: 1.200000 Total energy: -1511.535420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.535420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.120429 (E_RNA) where: Base-Base interactions energy: -987.151 where: short stacking energy: -450.638 Base-Backbone interact. energy: -0.366 local terms energy: -531.603634 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -105.017 flat angles C4'-P-C4' energy: -128.224 flat angles P-C4'-P energy: -80.655 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1372.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.638067 (E_RNA) where: Base-Base interactions energy: -902.455 where: short stacking energy: -393.955 Base-Backbone interact. energy: -0.009 local terms energy: -493.173748 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -114.340 flat angles C4'-P-C4' energy: -125.560 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 23.532 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1227.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.964403 (E_RNA) where: Base-Base interactions energy: -778.827 where: short stacking energy: -342.274 Base-Backbone interact. energy: 0.778 local terms energy: -463.916120 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -108.832 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -67.478 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 14.876 (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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1091.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.861278 (E_RNA) where: Base-Base interactions energy: -702.051 where: short stacking energy: -306.012 Base-Backbone interact. energy: -1.895 local terms energy: -415.915805 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -116.523 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 28.201 (S_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: 19 Temperature: 0.900000 Total energy: -2067.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.497384 (E_RNA) where: Base-Base interactions energy: -1389.590 where: short stacking energy: -620.426 Base-Backbone interact. energy: -1.676 local terms energy: -696.231351 where: bonds (distance) C4'-P energy: -137.616 bonds (distance) P-C4' energy: -142.458 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -169.041 Dist. restrs. and SS energy: 20.475 (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: 19 Temperature: 0.950000 Total energy: -2016.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.692147 (E_RNA) where: Base-Base interactions energy: -1343.261 where: short stacking energy: -586.688 Base-Backbone interact. energy: -0.983 local terms energy: -686.449072 where: bonds (distance) C4'-P energy: -146.397 bonds (distance) P-C4' energy: -133.569 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -171.005 Dist. restrs. and SS energy: 13.722 (S_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: 19 Temperature: 1.000000 Total energy: -1960.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.580190 (E_RNA) where: Base-Base interactions energy: -1301.042 where: short stacking energy: -539.792 Base-Backbone interact. energy: -4.584 local terms energy: -667.953914 where: bonds (distance) C4'-P energy: -147.587 bonds (distance) P-C4' energy: -145.098 flat angles C4'-P-C4' energy: -144.243 flat angles P-C4'-P energy: -82.815 tors. eta vs tors. theta energy: -148.211 Dist. restrs. and SS energy: 13.387 (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: 19 Temperature: 1.050000 Total energy: -1764.560078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.560078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.036675 (E_RNA) where: Base-Base interactions energy: -1170.006 where: short stacking energy: -516.956 Base-Backbone interact. energy: -0.389 local terms energy: -618.641138 where: bonds (distance) C4'-P energy: -135.165 bonds (distance) P-C4' energy: -124.753 flat angles C4'-P-C4' energy: -125.472 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -148.094 Dist. restrs. and SS energy: 24.477 (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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1669.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.603430 (E_RNA) where: Base-Base interactions energy: -1111.873 where: short stacking energy: -477.085 Base-Backbone interact. energy: 1.592 local terms energy: -578.322142 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -133.513 flat angles C4'-P-C4' energy: -116.982 flat angles P-C4'-P energy: -74.712 tors. eta vs tors. theta energy: -129.422 Dist. restrs. and SS energy: 18.839 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1692.279757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.279757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.562842 (E_RNA) where: Base-Base interactions energy: -1097.135 where: short stacking energy: -485.926 Base-Backbone interact. energy: -4.354 local terms energy: -605.073276 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -134.112 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -129.778 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1533.872273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.872273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.134779 (E_RNA) where: Base-Base interactions energy: -990.429 where: short stacking energy: -455.419 Base-Backbone interact. energy: -1.747 local terms energy: -548.959168 where: bonds (distance) C4'-P energy: -121.107 bonds (distance) P-C4' energy: -112.933 flat angles C4'-P-C4' energy: -112.248 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -121.930 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1311.282566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.282566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.183602 (E_RNA) where: Base-Base interactions energy: -861.329 where: short stacking energy: -373.381 Base-Backbone interact. energy: 2.770 local terms energy: -466.625193 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -115.238 flat angles C4'-P-C4' energy: -121.205 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1173.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.310177 (E_RNA) where: Base-Base interactions energy: -732.596 where: short stacking energy: -331.595 Base-Backbone interact. energy: -0.761 local terms energy: -458.952993 where: bonds (distance) C4'-P energy: -109.436 bonds (distance) P-C4' energy: -100.801 flat angles C4'-P-C4' energy: -121.911 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 18.456 (S_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: 19 Temperature: 1.350000 Total energy: -1139.006630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.006630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.430275 (E_RNA) where: Base-Base interactions energy: -731.245 where: short stacking energy: -325.725 Base-Backbone interact. energy: -2.041 local terms energy: -431.144026 where: bonds (distance) C4'-P energy: -111.002 bonds (distance) P-C4' energy: -109.424 flat angles C4'-P-C4' energy: -93.800 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 25.424 (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: 20 Temperature: 0.900000 Total energy: -2069.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.722928 (E_RNA) where: Base-Base interactions energy: -1390.329 where: short stacking energy: -623.444 Base-Backbone interact. energy: -4.226 local terms energy: -699.167908 where: bonds (distance) C4'-P energy: -149.241 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -149.930 flat angles P-C4'-P energy: -88.913 tors. eta vs tors. theta energy: -169.236 Dist. restrs. and SS energy: 24.295 (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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2053.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.875321 (E_RNA) where: Base-Base interactions energy: -1357.010 where: short stacking energy: -627.561 Base-Backbone interact. energy: -4.542 local terms energy: -707.323156 where: bonds (distance) C4'-P energy: -141.133 bonds (distance) P-C4' energy: -136.158 flat angles C4'-P-C4' energy: -150.841 flat angles P-C4'-P energy: -93.664 tors. eta vs tors. theta energy: -185.527 Dist. restrs. and SS energy: 15.290 (S_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: 20 Temperature: 1.000000 Total energy: -1962.832846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.832846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.071930 (E_RNA) where: Base-Base interactions energy: -1301.687 where: short stacking energy: -558.404 Base-Backbone interact. energy: -3.844 local terms energy: -668.541570 where: bonds (distance) C4'-P energy: -133.385 bonds (distance) P-C4' energy: -131.873 flat angles C4'-P-C4' energy: -161.067 flat angles P-C4'-P energy: -82.820 tors. eta vs tors. theta energy: -159.396 Dist. restrs. and SS energy: 11.239 (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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1781.099449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.544209 (E_RNA) where: Base-Base interactions energy: -1191.807 where: short stacking energy: -514.264 Base-Backbone interact. energy: 0.540 local terms energy: -612.277964 where: bonds (distance) C4'-P energy: -133.569 bonds (distance) P-C4' energy: -130.007 flat angles C4'-P-C4' energy: -134.574 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -142.487 Dist. restrs. and SS energy: 22.445 (S_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: 20 Temperature: 1.100000 Total energy: -1664.744617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.744617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.886982 (E_RNA) where: Base-Base interactions energy: -1079.714 where: short stacking energy: -469.354 Base-Backbone interact. energy: 1.310 local terms energy: -604.482141 where: bonds (distance) C4'-P energy: -128.290 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -137.118 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -130.206 Dist. restrs. and SS energy: 18.142 (S_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: -1659.428515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.428515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.944918 (E_RNA) where: Base-Base interactions energy: -1095.750 where: short stacking energy: -496.084 Base-Backbone interact. energy: 0.832 local terms energy: -575.026880 where: bonds (distance) C4'-P energy: -111.853 bonds (distance) P-C4' energy: -125.445 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -76.762 tors. eta vs tors. theta energy: -139.188 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1484.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.104605 (E_RNA) where: Base-Base interactions energy: -953.113 where: short stacking energy: -431.135 Base-Backbone interact. energy: -4.122 local terms energy: -533.869651 where: bonds (distance) C4'-P energy: -117.867 bonds (distance) P-C4' energy: -116.031 flat angles C4'-P-C4' energy: -116.507 flat angles P-C4'-P energy: -76.918 tors. eta vs tors. theta energy: -106.546 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1323.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.866841 (E_RNA) where: Base-Base interactions energy: -840.796 where: short stacking energy: -386.270 Base-Backbone interact. energy: -2.786 local terms energy: -498.285537 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -111.985 flat angles C4'-P-C4' energy: -105.291 flat angles P-C4'-P energy: -76.808 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 18.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1250.333903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.333903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.452671 (E_RNA) where: Base-Base interactions energy: -818.163 where: short stacking energy: -371.220 Base-Backbone interact. energy: 5.182 local terms energy: -451.472123 where: bonds (distance) C4'-P energy: -110.111 bonds (distance) P-C4' energy: -107.882 flat angles C4'-P-C4' energy: -107.718 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -83.808 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1131.251859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.251859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.671286 (E_RNA) where: Base-Base interactions energy: -705.059 where: short stacking energy: -299.038 Base-Backbone interact. energy: 0.778 local terms energy: -436.389698 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -99.505 flat angles C4'-P-C4' energy: -114.640 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 9.419 (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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2065.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.031146 (E_RNA) where: Base-Base interactions energy: -1385.434 where: short stacking energy: -610.834 Base-Backbone interact. energy: -4.387 local terms energy: -701.210858 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -122.627 flat angles C4'-P-C4' energy: -162.588 flat angles P-C4'-P energy: -109.722 tors. eta vs tors. theta energy: -169.266 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2066.990789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.567167 (E_RNA) where: Base-Base interactions energy: -1362.313 where: short stacking energy: -625.363 Base-Backbone interact. energy: -3.494 local terms energy: -714.760372 where: bonds (distance) C4'-P energy: -135.604 bonds (distance) P-C4' energy: -149.693 flat angles C4'-P-C4' energy: -160.836 flat angles P-C4'-P energy: -81.461 tors. eta vs tors. theta energy: -187.167 Dist. restrs. and SS energy: 13.576 (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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1977.240806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.240806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.453200 (E_RNA) where: Base-Base interactions energy: -1310.506 where: short stacking energy: -590.923 Base-Backbone interact. energy: -4.449 local terms energy: -673.499092 where: bonds (distance) C4'-P energy: -92.048 bonds (distance) P-C4' energy: -153.998 flat angles C4'-P-C4' energy: -150.203 flat angles P-C4'-P energy: -93.084 tors. eta vs tors. theta energy: -184.165 Dist. restrs. and SS energy: 11.212 (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: 21 Temperature: 1.050000 Total energy: -1747.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.736706 (E_RNA) where: Base-Base interactions energy: -1123.568 where: short stacking energy: -491.117 Base-Backbone interact. energy: -0.349 local terms energy: -643.819937 where: bonds (distance) C4'-P energy: -121.702 bonds (distance) P-C4' energy: -138.387 flat angles C4'-P-C4' energy: -136.285 flat angles P-C4'-P energy: -99.601 tors. eta vs tors. theta energy: -147.845 Dist. restrs. and SS energy: 20.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1652.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.905168 (E_RNA) where: Base-Base interactions energy: -1083.062 where: short stacking energy: -479.799 Base-Backbone interact. energy: -1.398 local terms energy: -584.444745 where: bonds (distance) C4'-P energy: -133.955 bonds (distance) P-C4' energy: -125.804 flat angles C4'-P-C4' energy: -122.637 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -133.309 Dist. restrs. and SS energy: 16.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1664.470132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.470132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.217485 (E_RNA) where: Base-Base interactions energy: -1101.319 where: short stacking energy: -490.213 Base-Backbone interact. energy: -1.684 local terms energy: -574.213900 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -138.025 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1490.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.761682 (E_RNA) where: Base-Base interactions energy: -931.721 where: short stacking energy: -424.240 Base-Backbone interact. energy: -5.042 local terms energy: -558.998801 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -111.442 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -115.304 Dist. restrs. and SS energy: 4.794 (S_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: 21 Temperature: 1.250000 Total energy: -1320.342168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.342168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.312973 (E_RNA) where: Base-Base interactions energy: -847.827 where: short stacking energy: -353.981 Base-Backbone interact. energy: 0.263 local terms energy: -487.749050 where: bonds (distance) C4'-P energy: -102.318 bonds (distance) P-C4' energy: -113.842 flat angles C4'-P-C4' energy: -111.278 flat angles P-C4'-P energy: -89.861 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 14.971 (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: 21 Temperature: 1.300000 Total energy: -1157.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.740272 (E_RNA) where: Base-Base interactions energy: -723.768 where: short stacking energy: -338.849 Base-Backbone interact. energy: -0.045 local terms energy: -457.927141 where: bonds (distance) C4'-P energy: -101.428 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -113.712 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 23.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1166.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.833557 (E_RNA) where: Base-Base interactions energy: -761.001 where: short stacking energy: -317.929 Base-Backbone interact. energy: 4.637 local terms energy: -422.469820 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -124.023 flat angles C4'-P-C4' energy: -103.676 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2111.869941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.869941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.328079 (E_RNA) where: Base-Base interactions energy: -1399.029 where: short stacking energy: -628.229 Base-Backbone interact. energy: -4.261 local terms energy: -729.038690 where: bonds (distance) C4'-P energy: -142.173 bonds (distance) P-C4' energy: -150.205 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -181.682 Dist. restrs. and SS energy: 20.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2076.376859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.376859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.683547 (E_RNA) where: Base-Base interactions energy: -1359.830 where: short stacking energy: -628.540 Base-Backbone interact. energy: -0.535 local terms energy: -726.318526 where: bonds (distance) C4'-P energy: -150.592 bonds (distance) P-C4' energy: -142.333 flat angles C4'-P-C4' energy: -137.670 flat angles P-C4'-P energy: -108.183 tors. eta vs tors. theta energy: -187.541 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1957.783012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.783012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.512897 (E_RNA) where: Base-Base interactions energy: -1282.086 where: short stacking energy: -579.854 Base-Backbone interact. energy: -3.620 local terms energy: -681.806696 where: bonds (distance) C4'-P energy: -129.437 bonds (distance) P-C4' energy: -143.112 flat angles C4'-P-C4' energy: -139.314 flat angles P-C4'-P energy: -91.481 tors. eta vs tors. theta energy: -178.462 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1803.474902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.474902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.644236 (E_RNA) where: Base-Base interactions energy: -1190.321 where: short stacking energy: -521.368 Base-Backbone interact. energy: -3.008 local terms energy: -626.314920 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -136.998 flat angles C4'-P-C4' energy: -132.795 flat angles P-C4'-P energy: -73.474 tors. eta vs tors. theta energy: -143.065 Dist. restrs. and SS energy: 16.169 (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: 22 Temperature: 1.100000 Total energy: -1743.793029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.793029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.866880 (E_RNA) where: Base-Base interactions energy: -1153.911 where: short stacking energy: -509.955 Base-Backbone interact. energy: -0.390 local terms energy: -593.565690 where: bonds (distance) C4'-P energy: -125.183 bonds (distance) P-C4' energy: -109.076 flat angles C4'-P-C4' energy: -132.802 flat angles P-C4'-P energy: -86.601 tors. eta vs tors. theta energy: -139.904 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1612.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.146700 (E_RNA) where: Base-Base interactions energy: -1051.336 where: short stacking energy: -473.245 Base-Backbone interact. energy: 0.291 local terms energy: -575.101265 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -122.767 flat angles C4'-P-C4' energy: -116.797 flat angles P-C4'-P energy: -75.194 tors. eta vs tors. theta energy: -131.344 Dist. restrs. and SS energy: 13.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1356.417634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.417634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.393819 (E_RNA) where: Base-Base interactions energy: -832.895 where: short stacking energy: -374.972 Base-Backbone interact. energy: -2.075 local terms energy: -535.423233 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -111.058 flat angles C4'-P-C4' energy: -134.674 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1411.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.421395 (E_RNA) where: Base-Base interactions energy: -904.152 where: short stacking energy: -409.594 Base-Backbone interact. energy: -2.973 local terms energy: -512.296427 where: bonds (distance) C4'-P energy: -103.588 bonds (distance) P-C4' energy: -113.941 flat angles C4'-P-C4' energy: -122.953 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1259.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.569498 (E_RNA) where: Base-Base interactions energy: -824.748 where: short stacking energy: -327.028 Base-Backbone interact. energy: -3.953 local terms energy: -440.869059 where: bonds (distance) C4'-P energy: -106.889 bonds (distance) P-C4' energy: -127.086 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1107.200655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.885188 (E_RNA) where: Base-Base interactions energy: -730.500 where: short stacking energy: -291.630 Base-Backbone interact. energy: 3.552 local terms energy: -393.937435 where: bonds (distance) C4'-P energy: -105.372 bonds (distance) P-C4' energy: -96.530 flat angles C4'-P-C4' energy: -93.027 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 13.685 (S_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: 23 Temperature: 0.900000 Total energy: -2132.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.656039 (E_RNA) where: Base-Base interactions energy: -1420.112 where: short stacking energy: -672.737 Base-Backbone interact. energy: -3.700 local terms energy: -724.843680 where: bonds (distance) C4'-P energy: -140.886 bonds (distance) P-C4' energy: -148.731 flat angles C4'-P-C4' energy: -152.271 flat angles P-C4'-P energy: -96.412 tors. eta vs tors. theta energy: -186.544 Dist. restrs. and SS energy: 16.110 (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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2061.703075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.703075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.296378 (E_RNA) where: Base-Base interactions energy: -1386.811 where: short stacking energy: -592.257 Base-Backbone interact. energy: -4.607 local terms energy: -680.878289 where: bonds (distance) C4'-P energy: -126.860 bonds (distance) P-C4' energy: -135.880 flat angles C4'-P-C4' energy: -140.927 flat angles P-C4'-P energy: -105.643 tors. eta vs tors. theta energy: -171.568 Dist. restrs. and SS energy: 10.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1900.554305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.554305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.589156 (E_RNA) where: Base-Base interactions energy: -1268.133 where: short stacking energy: -540.661 Base-Backbone interact. energy: -3.579 local terms energy: -647.877054 where: bonds (distance) C4'-P energy: -135.370 bonds (distance) P-C4' energy: -126.422 flat angles C4'-P-C4' energy: -147.632 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -149.529 Dist. restrs. and SS energy: 19.035 (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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1753.296912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.296912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.445078 (E_RNA) where: Base-Base interactions energy: -1130.107 where: short stacking energy: -518.470 Base-Backbone interact. energy: -2.925 local terms energy: -639.413319 where: bonds (distance) C4'-P energy: -134.388 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -146.301 flat angles P-C4'-P energy: -94.062 tors. eta vs tors. theta energy: -139.032 Dist. restrs. and SS energy: 19.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1762.207931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.207931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.521121 (E_RNA) where: Base-Base interactions energy: -1150.994 where: short stacking energy: -487.060 Base-Backbone interact. energy: 4.791 local terms energy: -620.317637 where: bonds (distance) C4'-P energy: -138.033 bonds (distance) P-C4' energy: -138.445 flat angles C4'-P-C4' energy: -133.091 flat angles P-C4'-P energy: -81.368 tors. eta vs tors. theta energy: -129.381 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1629.056330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.056330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.254683 (E_RNA) where: Base-Base interactions energy: -1072.100 where: short stacking energy: -472.647 Base-Backbone interact. energy: 4.983 local terms energy: -574.137261 where: bonds (distance) C4'-P energy: -128.632 bonds (distance) P-C4' energy: -136.999 flat angles C4'-P-C4' energy: -116.840 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1419.929687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.929687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.642410 (E_RNA) where: Base-Base interactions energy: -889.199 where: short stacking energy: -411.344 Base-Backbone interact. energy: 1.315 local terms energy: -541.757786 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -132.249 flat angles C4'-P-C4' energy: -98.474 flat angles P-C4'-P energy: -86.636 tors. eta vs tors. theta energy: -101.461 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1495.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.281923 (E_RNA) where: Base-Base interactions energy: -998.160 where: short stacking energy: -458.221 Base-Backbone interact. energy: -2.503 local terms energy: -498.619276 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -100.923 flat angles C4'-P-C4' energy: -117.460 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -117.291 Dist. restrs. and SS energy: 3.763 (S_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: 23 Temperature: 1.300000 Total energy: -1262.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.600100 (E_RNA) where: Base-Base interactions energy: -800.478 where: short stacking energy: -356.401 Base-Backbone interact. energy: 2.735 local terms energy: -488.857501 where: bonds (distance) C4'-P energy: -111.303 bonds (distance) P-C4' energy: -128.400 flat angles C4'-P-C4' energy: -105.125 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: 23.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1099.081484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.081484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.106930 (E_RNA) where: Base-Base interactions energy: -706.296 where: short stacking energy: -289.193 Base-Backbone interact. energy: 0.771 local terms energy: -426.581552 where: bonds (distance) C4'-P energy: -130.834 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -98.650 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -43.201 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2138.925973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.925973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.801646 (E_RNA) where: Base-Base interactions energy: -1403.026 where: short stacking energy: -642.850 Base-Backbone interact. energy: -0.574 local terms energy: -756.201893 where: bonds (distance) C4'-P energy: -157.433 bonds (distance) P-C4' energy: -145.098 flat angles C4'-P-C4' energy: -158.554 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -197.821 Dist. restrs. and SS energy: 20.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2099.310268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.310268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.169384 (E_RNA) where: Base-Base interactions energy: -1393.543 where: short stacking energy: -619.515 Base-Backbone interact. energy: -4.717 local terms energy: -710.910065 where: bonds (distance) C4'-P energy: -133.725 bonds (distance) P-C4' energy: -134.514 flat angles C4'-P-C4' energy: -160.932 flat angles P-C4'-P energy: -94.527 tors. eta vs tors. theta energy: -187.212 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1947.397009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.397009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.233131 (E_RNA) where: Base-Base interactions energy: -1302.812 where: short stacking energy: -550.762 Base-Backbone interact. energy: -5.499 local terms energy: -653.921846 where: bonds (distance) C4'-P energy: -136.576 bonds (distance) P-C4' energy: -123.615 flat angles C4'-P-C4' energy: -130.271 flat angles P-C4'-P energy: -95.407 tors. eta vs tors. theta energy: -168.053 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1773.752375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.752375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.197871 (E_RNA) where: Base-Base interactions energy: -1168.505 where: short stacking energy: -536.638 Base-Backbone interact. energy: -5.116 local terms energy: -616.576982 where: bonds (distance) C4'-P energy: -126.126 bonds (distance) P-C4' energy: -112.636 flat angles C4'-P-C4' energy: -131.477 flat angles P-C4'-P energy: -90.170 tors. eta vs tors. theta energy: -156.168 Dist. restrs. and SS energy: 16.445 (S_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: 24 Temperature: 1.100000 Total energy: -1773.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.706287 (E_RNA) where: Base-Base interactions energy: -1149.772 where: short stacking energy: -488.540 Base-Backbone interact. energy: -0.795 local terms energy: -626.139356 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -123.186 flat angles C4'-P-C4' energy: -139.387 flat angles P-C4'-P energy: -82.341 tors. eta vs tors. theta energy: -142.599 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1603.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.247137 (E_RNA) where: Base-Base interactions energy: -1072.766 where: short stacking energy: -471.148 Base-Backbone interact. energy: -3.052 local terms energy: -537.429308 where: bonds (distance) C4'-P energy: -110.291 bonds (distance) P-C4' energy: -117.516 flat angles C4'-P-C4' energy: -119.014 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -109.459 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1540.061970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.061970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.725472 (E_RNA) where: Base-Base interactions energy: -994.971 where: short stacking energy: -468.344 Base-Backbone interact. energy: -0.697 local terms energy: -549.057968 where: bonds (distance) C4'-P energy: -91.640 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -129.052 flat angles P-C4'-P energy: -83.834 tors. eta vs tors. theta energy: -122.945 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1353.510090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.510090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.781235 (E_RNA) where: Base-Base interactions energy: -838.251 where: short stacking energy: -363.587 Base-Backbone interact. energy: -0.581 local terms energy: -524.949501 where: bonds (distance) C4'-P energy: -102.075 bonds (distance) P-C4' energy: -119.036 flat angles C4'-P-C4' energy: -127.042 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: 10.271 (S_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: 24 Temperature: 1.300000 Total energy: -1322.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.750935 (E_RNA) where: Base-Base interactions energy: -856.593 where: short stacking energy: -381.205 Base-Backbone interact. energy: -3.816 local terms energy: -468.341598 where: bonds (distance) C4'-P energy: -107.197 bonds (distance) P-C4' energy: -122.405 flat angles C4'-P-C4' energy: -116.642 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1157.131494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.208679 (E_RNA) where: Base-Base interactions energy: -751.244 where: short stacking energy: -327.918 Base-Backbone interact. energy: 0.482 local terms energy: -429.446434 where: bonds (distance) C4'-P energy: -101.594 bonds (distance) P-C4' energy: -113.309 flat angles C4'-P-C4' energy: -100.127 flat angles P-C4'-P energy: -53.897 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 23.077 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2127.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.353173 (E_RNA) where: Base-Base interactions energy: -1394.959 where: short stacking energy: -632.780 Base-Backbone interact. energy: -0.009 local terms energy: -749.384860 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -151.304 flat angles C4'-P-C4' energy: -148.979 flat angles P-C4'-P energy: -108.714 tors. eta vs tors. theta energy: -200.663 Dist. restrs. and SS energy: 16.627 (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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2093.347862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.347862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.121401 (E_RNA) where: Base-Base interactions energy: -1371.796 where: short stacking energy: -619.121 Base-Backbone interact. energy: -3.683 local terms energy: -730.642616 where: bonds (distance) C4'-P energy: -137.188 bonds (distance) P-C4' energy: -134.678 flat angles C4'-P-C4' energy: -154.845 flat angles P-C4'-P energy: -110.941 tors. eta vs tors. theta energy: -192.991 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1944.159771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.159771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.502460 (E_RNA) where: Base-Base interactions energy: -1292.920 where: short stacking energy: -579.184 Base-Backbone interact. energy: -3.325 local terms energy: -662.257783 where: bonds (distance) C4'-P energy: -130.252 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -136.072 flat angles P-C4'-P energy: -90.948 tors. eta vs tors. theta energy: -175.819 Dist. restrs. and SS energy: 14.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1857.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.775888 (E_RNA) where: Base-Base interactions energy: -1232.525 where: short stacking energy: -547.357 Base-Backbone interact. energy: -5.735 local terms energy: -624.516017 where: bonds (distance) C4'-P energy: -125.217 bonds (distance) P-C4' energy: -120.481 flat angles C4'-P-C4' energy: -132.736 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -145.236 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1749.487860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.487860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.565419 (E_RNA) where: Base-Base interactions energy: -1162.007 where: short stacking energy: -516.269 Base-Backbone interact. energy: -2.449 local terms energy: -603.109341 where: bonds (distance) C4'-P energy: -103.856 bonds (distance) P-C4' energy: -121.438 flat angles C4'-P-C4' energy: -142.191 flat angles P-C4'-P energy: -91.227 tors. eta vs tors. theta energy: -144.397 Dist. restrs. and SS energy: 18.078 (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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1593.011532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.011532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.021320 (E_RNA) where: Base-Base interactions energy: -1024.686 where: short stacking energy: -459.802 Base-Backbone interact. energy: 0.019 local terms energy: -579.354722 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -132.218 flat angles C4'-P-C4' energy: -119.154 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -126.186 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1503.371504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.371504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.764934 (E_RNA) where: Base-Base interactions energy: -942.305 where: short stacking energy: -438.600 Base-Backbone interact. energy: -0.321 local terms energy: -571.138664 where: bonds (distance) C4'-P energy: -125.881 bonds (distance) P-C4' energy: -129.944 flat angles C4'-P-C4' energy: -120.271 flat angles P-C4'-P energy: -87.174 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1395.287181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.287181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.974129 (E_RNA) where: Base-Base interactions energy: -868.653 where: short stacking energy: -386.275 Base-Backbone interact. energy: -0.016 local terms energy: -533.304572 where: bonds (distance) C4'-P energy: -112.993 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1319.526585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.526585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.678355 (E_RNA) where: Base-Base interactions energy: -860.732 where: short stacking energy: -403.833 Base-Backbone interact. energy: 4.069 local terms energy: -480.014776 where: bonds (distance) C4'-P energy: -107.295 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -99.739 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -97.020 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1175.989113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.989113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.735893 (E_RNA) where: Base-Base interactions energy: -776.728 where: short stacking energy: -337.367 Base-Backbone interact. energy: -0.295 local terms energy: -424.712639 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -105.736 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 25.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2162.953879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.953879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.609610 (E_RNA) where: Base-Base interactions energy: -1462.681 where: short stacking energy: -679.281 Base-Backbone interact. energy: 0.304 local terms energy: -709.231850 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -131.746 flat angles C4'-P-C4' energy: -133.245 flat angles P-C4'-P energy: -108.366 tors. eta vs tors. theta energy: -211.665 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2070.967079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.967079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.786357 (E_RNA) where: Base-Base interactions energy: -1385.232 where: short stacking energy: -618.742 Base-Backbone interact. energy: -4.931 local terms energy: -694.623394 where: bonds (distance) C4'-P energy: -151.440 bonds (distance) P-C4' energy: -129.411 flat angles C4'-P-C4' energy: -143.409 flat angles P-C4'-P energy: -94.621 tors. eta vs tors. theta energy: -175.743 Dist. restrs. and SS energy: 13.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1922.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.407175 (E_RNA) where: Base-Base interactions energy: -1274.188 where: short stacking energy: -542.682 Base-Backbone interact. energy: -1.660 local terms energy: -663.558855 where: bonds (distance) C4'-P energy: -127.577 bonds (distance) P-C4' energy: -129.867 flat angles C4'-P-C4' energy: -144.870 flat angles P-C4'-P energy: -99.650 tors. eta vs tors. theta energy: -161.595 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1840.277443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.277443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.239292 (E_RNA) where: Base-Base interactions energy: -1227.278 where: short stacking energy: -533.996 Base-Backbone interact. energy: -0.676 local terms energy: -614.285820 where: bonds (distance) C4'-P energy: -130.206 bonds (distance) P-C4' energy: -131.955 flat angles C4'-P-C4' energy: -127.165 flat angles P-C4'-P energy: -88.126 tors. eta vs tors. theta energy: -136.834 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1740.081147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.081147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.573875 (E_RNA) where: Base-Base interactions energy: -1151.296 where: short stacking energy: -493.708 Base-Backbone interact. energy: -3.261 local terms energy: -606.016227 where: bonds (distance) C4'-P energy: -113.557 bonds (distance) P-C4' energy: -124.146 flat angles C4'-P-C4' energy: -132.811 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -146.309 Dist. restrs. and SS energy: 20.493 (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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1590.018981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.018981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.040156 (E_RNA) where: Base-Base interactions energy: -1023.932 where: short stacking energy: -492.795 Base-Backbone interact. energy: -3.713 local terms energy: -586.394837 where: bonds (distance) C4'-P energy: -102.467 bonds (distance) P-C4' energy: -145.713 flat angles C4'-P-C4' energy: -136.862 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -140.617 Dist. restrs. and SS energy: 24.021 (S_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: 26 Temperature: 1.200000 Total energy: -1522.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.884911 (E_RNA) where: Base-Base interactions energy: -992.309 where: short stacking energy: -458.843 Base-Backbone interact. energy: 0.563 local terms energy: -539.138947 where: bonds (distance) C4'-P energy: -114.893 bonds (distance) P-C4' energy: -111.435 flat angles C4'-P-C4' energy: -113.907 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -109.485 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1411.041745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.041745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.385143 (E_RNA) where: Base-Base interactions energy: -899.410 where: short stacking energy: -390.343 Base-Backbone interact. energy: -0.821 local terms energy: -520.154228 where: bonds (distance) C4'-P energy: -115.715 bonds (distance) P-C4' energy: -106.041 flat angles C4'-P-C4' energy: -121.971 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1331.416050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.416050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.039331 (E_RNA) where: Base-Base interactions energy: -861.889 where: short stacking energy: -379.886 Base-Backbone interact. energy: -0.987 local terms energy: -488.163639 where: bonds (distance) C4'-P energy: -123.255 bonds (distance) P-C4' energy: -99.181 flat angles C4'-P-C4' energy: -121.006 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -83.007 Dist. restrs. and SS energy: 19.623 (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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1126.558452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.558452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.193001 (E_RNA) where: Base-Base interactions energy: -708.322 where: short stacking energy: -313.364 Base-Backbone interact. energy: 0.046 local terms energy: -447.916384 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -97.413 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -76.767 tors. eta vs tors. theta energy: -70.717 Dist. restrs. and SS energy: 29.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2221.425518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.425518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.707899 (E_RNA) where: Base-Base interactions energy: -1478.768 where: short stacking energy: -704.619 Base-Backbone interact. energy: -5.192 local terms energy: -746.747778 where: bonds (distance) C4'-P energy: -126.127 bonds (distance) P-C4' energy: -141.974 flat angles C4'-P-C4' energy: -152.813 flat angles P-C4'-P energy: -107.955 tors. eta vs tors. theta energy: -217.879 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2058.184088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.184088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.834427 (E_RNA) where: Base-Base interactions energy: -1345.459 where: short stacking energy: -616.877 Base-Backbone interact. energy: -0.263 local terms energy: -722.111999 where: bonds (distance) C4'-P energy: -137.825 bonds (distance) P-C4' energy: -140.472 flat angles C4'-P-C4' energy: -159.161 flat angles P-C4'-P energy: -93.568 tors. eta vs tors. theta energy: -191.085 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1942.250796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.250796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.987554 (E_RNA) where: Base-Base interactions energy: -1304.672 where: short stacking energy: -573.002 Base-Backbone interact. energy: 1.628 local terms energy: -658.943561 where: bonds (distance) C4'-P energy: -119.240 bonds (distance) P-C4' energy: -124.347 flat angles C4'-P-C4' energy: -146.736 flat angles P-C4'-P energy: -85.984 tors. eta vs tors. theta energy: -182.637 Dist. restrs. and SS energy: 19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1849.317643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.317643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.475272 (E_RNA) where: Base-Base interactions energy: -1207.532 where: short stacking energy: -511.687 Base-Backbone interact. energy: -0.645 local terms energy: -645.297765 where: bonds (distance) C4'-P energy: -135.994 bonds (distance) P-C4' energy: -137.020 flat angles C4'-P-C4' energy: -134.114 flat angles P-C4'-P energy: -90.782 tors. eta vs tors. theta energy: -147.388 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1793.587362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.587362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.670620 (E_RNA) where: Base-Base interactions energy: -1190.748 where: short stacking energy: -515.061 Base-Backbone interact. energy: -2.848 local terms energy: -617.074574 where: bonds (distance) C4'-P energy: -119.487 bonds (distance) P-C4' energy: -114.440 flat angles C4'-P-C4' energy: -137.978 flat angles P-C4'-P energy: -97.413 tors. eta vs tors. theta energy: -147.756 Dist. restrs. and SS energy: 17.083 (S_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: 27 Temperature: 1.150000 Total energy: -1613.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.344503 (E_RNA) where: Base-Base interactions energy: -1062.325 where: short stacking energy: -507.622 Base-Backbone interact. energy: -3.371 local terms energy: -561.648376 where: bonds (distance) C4'-P energy: -116.462 bonds (distance) P-C4' energy: -95.253 flat angles C4'-P-C4' energy: -128.941 flat angles P-C4'-P energy: -89.860 tors. eta vs tors. theta energy: -131.133 Dist. restrs. and SS energy: 13.710 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1541.037595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.037595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.441102 (E_RNA) where: Base-Base interactions energy: -997.250 where: short stacking energy: -476.970 Base-Backbone interact. energy: -0.414 local terms energy: -549.776542 where: bonds (distance) C4'-P energy: -112.187 bonds (distance) P-C4' energy: -121.798 flat angles C4'-P-C4' energy: -112.436 flat angles P-C4'-P energy: -77.110 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1440.907396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.907396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.078217 (E_RNA) where: Base-Base interactions energy: -943.629 where: short stacking energy: -424.396 Base-Backbone interact. energy: -3.295 local terms energy: -509.153603 where: bonds (distance) C4'-P energy: -115.138 bonds (distance) P-C4' energy: -117.841 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -67.887 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 15.171 (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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1286.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.538757 (E_RNA) where: Base-Base interactions energy: -821.782 where: short stacking energy: -362.897 Base-Backbone interact. energy: 1.674 local terms energy: -481.430697 where: bonds (distance) C4'-P energy: -112.688 bonds (distance) P-C4' energy: -108.413 flat angles C4'-P-C4' energy: -108.046 flat angles P-C4'-P energy: -71.666 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 14.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1171.648148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.648148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.204878 (E_RNA) where: Base-Base interactions energy: -735.239 where: short stacking energy: -307.368 Base-Backbone interact. energy: 2.755 local terms energy: -455.720401 where: bonds (distance) C4'-P energy: -88.599 bonds (distance) P-C4' energy: -103.603 flat angles C4'-P-C4' energy: -124.615 flat angles P-C4'-P energy: -70.682 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: 16.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2191.146036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.146036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.636639 (E_RNA) where: Base-Base interactions energy: -1461.835 where: short stacking energy: -674.311 Base-Backbone interact. energy: -0.052 local terms energy: -738.749020 where: bonds (distance) C4'-P energy: -126.494 bonds (distance) P-C4' energy: -139.843 flat angles C4'-P-C4' energy: -165.343 flat angles P-C4'-P energy: -111.106 tors. eta vs tors. theta energy: -195.964 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2081.643035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.643035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.512520 (E_RNA) where: Base-Base interactions energy: -1387.000 where: short stacking energy: -642.457 Base-Backbone interact. energy: -2.794 local terms energy: -699.718339 where: bonds (distance) C4'-P energy: -121.608 bonds (distance) P-C4' energy: -145.416 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -95.797 tors. eta vs tors. theta energy: -190.789 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1949.537352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.848463 (E_RNA) where: Base-Base interactions energy: -1301.447 where: short stacking energy: -583.068 Base-Backbone interact. energy: -2.778 local terms energy: -666.622677 where: bonds (distance) C4'-P energy: -134.599 bonds (distance) P-C4' energy: -129.090 flat angles C4'-P-C4' energy: -145.285 flat angles P-C4'-P energy: -77.836 tors. eta vs tors. theta energy: -179.813 Dist. restrs. and SS energy: 21.311 (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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1868.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.658699 (E_RNA) where: Base-Base interactions energy: -1226.556 where: short stacking energy: -549.959 Base-Backbone interact. energy: -3.354 local terms energy: -644.748840 where: bonds (distance) C4'-P energy: -105.842 bonds (distance) P-C4' energy: -136.932 flat angles C4'-P-C4' energy: -151.448 flat angles P-C4'-P energy: -83.350 tors. eta vs tors. theta energy: -167.176 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1763.967580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.967580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.358998 (E_RNA) where: Base-Base interactions energy: -1187.605 where: short stacking energy: -496.836 Base-Backbone interact. energy: -4.308 local terms energy: -588.445515 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -125.768 flat angles C4'-P-C4' energy: -145.748 flat angles P-C4'-P energy: -74.747 tors. eta vs tors. theta energy: -127.392 Dist. restrs. and SS energy: 16.391 (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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1610.558203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.483960 (E_RNA) where: Base-Base interactions energy: -1055.701 where: short stacking energy: -435.028 Base-Backbone interact. energy: -3.950 local terms energy: -567.832241 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -130.972 flat angles C4'-P-C4' energy: -127.180 flat angles P-C4'-P energy: -83.814 tors. eta vs tors. theta energy: -105.023 Dist. restrs. and SS energy: 16.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1500.018284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.018284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.035088 (E_RNA) where: Base-Base interactions energy: -988.277 where: short stacking energy: -478.541 Base-Backbone interact. energy: 1.595 local terms energy: -526.352908 where: bonds (distance) C4'-P energy: -100.292 bonds (distance) P-C4' energy: -124.467 flat angles C4'-P-C4' energy: -114.081 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -109.829 Dist. restrs. and SS energy: 13.017 (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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1508.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.160904 (E_RNA) where: Base-Base interactions energy: -967.121 where: short stacking energy: -415.218 Base-Backbone interact. energy: -0.446 local terms energy: -545.593666 where: bonds (distance) C4'-P energy: -120.220 bonds (distance) P-C4' energy: -122.014 flat angles C4'-P-C4' energy: -115.370 flat angles P-C4'-P energy: -83.495 tors. eta vs tors. theta energy: -104.494 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1220.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.949024 (E_RNA) where: Base-Base interactions energy: -754.203 where: short stacking energy: -309.133 Base-Backbone interact. energy: -3.200 local terms energy: -483.545604 where: bonds (distance) C4'-P energy: -118.036 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -113.690 flat angles P-C4'-P energy: -66.973 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 20.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1177.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.917930 (E_RNA) where: Base-Base interactions energy: -747.806 where: short stacking energy: -307.965 Base-Backbone interact. energy: 3.836 local terms energy: -442.948262 where: bonds (distance) C4'-P energy: -109.473 bonds (distance) P-C4' energy: -124.721 flat angles C4'-P-C4' energy: -99.713 flat angles P-C4'-P energy: -52.517 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 9.307 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2205.771816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.771816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.652924 (E_RNA) where: Base-Base interactions energy: -1483.392 where: short stacking energy: -674.111 Base-Backbone interact. energy: -1.645 local terms energy: -729.615406 where: bonds (distance) C4'-P energy: -128.532 bonds (distance) P-C4' energy: -144.478 flat angles C4'-P-C4' energy: -153.805 flat angles P-C4'-P energy: -97.869 tors. eta vs tors. theta energy: -204.930 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2039.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.177923 (E_RNA) where: Base-Base interactions energy: -1364.478 where: short stacking energy: -597.873 Base-Backbone interact. energy: -4.910 local terms energy: -684.789630 where: bonds (distance) C4'-P energy: -129.467 bonds (distance) P-C4' energy: -138.242 flat angles C4'-P-C4' energy: -151.116 flat angles P-C4'-P energy: -90.956 tors. eta vs tors. theta energy: -175.009 Dist. restrs. and SS energy: 15.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1961.262286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.262286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.996917 (E_RNA) where: Base-Base interactions energy: -1309.710 where: short stacking energy: -559.779 Base-Backbone interact. energy: -3.275 local terms energy: -658.012148 where: bonds (distance) C4'-P energy: -129.701 bonds (distance) P-C4' energy: -136.065 flat angles C4'-P-C4' energy: -146.952 flat angles P-C4'-P energy: -81.318 tors. eta vs tors. theta energy: -163.977 Dist. restrs. and SS energy: 9.735 (S_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: 29 Temperature: 1.050000 Total energy: -1876.487281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.487281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.574956 (E_RNA) where: Base-Base interactions energy: -1232.383 where: short stacking energy: -521.455 Base-Backbone interact. energy: 0.667 local terms energy: -646.859234 where: bonds (distance) C4'-P energy: -126.006 bonds (distance) P-C4' energy: -143.698 flat angles C4'-P-C4' energy: -141.014 flat angles P-C4'-P energy: -83.626 tors. eta vs tors. theta energy: -152.516 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1727.646605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.646605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.557558 (E_RNA) where: Base-Base interactions energy: -1137.667 where: short stacking energy: -491.072 Base-Backbone interact. energy: -5.445 local terms energy: -603.445989 where: bonds (distance) C4'-P energy: -116.116 bonds (distance) P-C4' energy: -130.012 flat angles C4'-P-C4' energy: -142.403 flat angles P-C4'-P energy: -86.427 tors. eta vs tors. theta energy: -128.488 Dist. restrs. and SS energy: 18.911 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1591.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.498864 (E_RNA) where: Base-Base interactions energy: -1004.535 where: short stacking energy: -436.416 Base-Backbone interact. energy: -0.377 local terms energy: -598.586623 where: bonds (distance) C4'-P energy: -134.550 bonds (distance) P-C4' energy: -139.763 flat angles C4'-P-C4' energy: -118.687 flat angles P-C4'-P energy: -83.820 tors. eta vs tors. theta energy: -121.767 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1536.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.403175 (E_RNA) where: Base-Base interactions energy: -982.797 where: short stacking energy: -415.185 Base-Backbone interact. energy: 4.048 local terms energy: -565.654232 where: bonds (distance) C4'-P energy: -125.884 bonds (distance) P-C4' energy: -127.786 flat angles C4'-P-C4' energy: -127.812 flat angles P-C4'-P energy: -77.919 tors. eta vs tors. theta energy: -106.253 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1487.817094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.817094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.025668 (E_RNA) where: Base-Base interactions energy: -971.187 where: short stacking energy: -422.049 Base-Backbone interact. energy: -1.049 local terms energy: -517.788976 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -96.981 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -102.632 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1262.867378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.867378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.682162 (E_RNA) where: Base-Base interactions energy: -798.366 where: short stacking energy: -334.439 Base-Backbone interact. energy: -1.525 local terms energy: -479.790812 where: bonds (distance) C4'-P energy: -111.749 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -111.176 flat angles P-C4'-P energy: -76.622 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 16.815 (S_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: 29 Temperature: 1.350000 Total energy: -1185.989282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.989282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.620731 (E_RNA) where: Base-Base interactions energy: -771.223 where: short stacking energy: -341.691 Base-Backbone interact. energy: -1.128 local terms energy: -432.269505 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -111.176 flat angles C4'-P-C4' energy: -93.553 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 18.631 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2179.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.862268 (E_RNA) where: Base-Base interactions energy: -1434.609 where: short stacking energy: -645.052 Base-Backbone interact. energy: -4.393 local terms energy: -746.859933 where: bonds (distance) C4'-P energy: -150.372 bonds (distance) P-C4' energy: -141.548 flat angles C4'-P-C4' energy: -153.187 flat angles P-C4'-P energy: -109.629 tors. eta vs tors. theta energy: -192.125 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2040.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.499029 (E_RNA) where: Base-Base interactions energy: -1349.547 where: short stacking energy: -610.931 Base-Backbone interact. energy: -3.655 local terms energy: -703.296662 where: bonds (distance) C4'-P energy: -136.502 bonds (distance) P-C4' energy: -140.594 flat angles C4'-P-C4' energy: -153.896 flat angles P-C4'-P energy: -89.107 tors. eta vs tors. theta energy: -183.197 Dist. restrs. and SS energy: 16.149 (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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1979.513819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.513819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.062011 (E_RNA) where: Base-Base interactions energy: -1334.350 where: short stacking energy: -597.784 Base-Backbone interact. energy: -1.892 local terms energy: -650.820218 where: bonds (distance) C4'-P energy: -131.653 bonds (distance) P-C4' energy: -127.605 flat angles C4'-P-C4' energy: -144.759 flat angles P-C4'-P energy: -81.383 tors. eta vs tors. theta energy: -165.420 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1856.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.870820 (E_RNA) where: Base-Base interactions energy: -1215.047 where: short stacking energy: -555.565 Base-Backbone interact. energy: -6.828 local terms energy: -636.995965 where: bonds (distance) C4'-P energy: -128.087 bonds (distance) P-C4' energy: -117.861 flat angles C4'-P-C4' energy: -144.392 flat angles P-C4'-P energy: -80.488 tors. eta vs tors. theta energy: -166.168 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1741.741945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.741945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.300959 (E_RNA) where: Base-Base interactions energy: -1130.583 where: short stacking energy: -497.713 Base-Backbone interact. energy: -4.025 local terms energy: -616.692816 where: bonds (distance) C4'-P energy: -123.140 bonds (distance) P-C4' energy: -135.244 flat angles C4'-P-C4' energy: -130.739 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -144.379 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1588.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.982189 (E_RNA) where: Base-Base interactions energy: -1008.031 where: short stacking energy: -435.872 Base-Backbone interact. energy: -0.688 local terms energy: -595.262783 where: bonds (distance) C4'-P energy: -124.208 bonds (distance) P-C4' energy: -143.920 flat angles C4'-P-C4' energy: -129.822 flat angles P-C4'-P energy: -79.826 tors. eta vs tors. theta energy: -117.487 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1542.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.646412 (E_RNA) where: Base-Base interactions energy: -1006.831 where: short stacking energy: -449.019 Base-Backbone interact. energy: -2.132 local terms energy: -540.682580 where: bonds (distance) C4'-P energy: -110.454 bonds (distance) P-C4' energy: -115.470 flat angles C4'-P-C4' energy: -129.199 flat angles P-C4'-P energy: -81.895 tors. eta vs tors. theta energy: -103.664 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1531.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.586028 (E_RNA) where: Base-Base interactions energy: -999.734 where: short stacking energy: -431.924 Base-Backbone interact. energy: -0.348 local terms energy: -532.504340 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -122.820 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -112.123 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1204.953190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.953190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.858508 (E_RNA) where: Base-Base interactions energy: -747.092 where: short stacking energy: -306.818 Base-Backbone interact. energy: -4.106 local terms energy: -474.660556 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -131.144 flat angles C4'-P-C4' energy: -93.821 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 20.905 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1199.220487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.220487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.877190 (E_RNA) where: Base-Base interactions energy: -767.009 where: short stacking energy: -335.746 Base-Backbone interact. energy: 1.067 local terms energy: -449.935486 where: bonds (distance) C4'-P energy: -100.665 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -111.687 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 16.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2243.996343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.996343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.558256 (E_RNA) where: Base-Base interactions energy: -1506.696 where: short stacking energy: -697.178 Base-Backbone interact. energy: -4.502 local terms energy: -739.359803 where: bonds (distance) C4'-P energy: -137.651 bonds (distance) P-C4' energy: -132.427 flat angles C4'-P-C4' energy: -154.822 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -211.330 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2052.017608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.017608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.246296 (E_RNA) where: Base-Base interactions energy: -1365.708 where: short stacking energy: -636.681 Base-Backbone interact. energy: 2.202 local terms energy: -702.741001 where: bonds (distance) C4'-P energy: -131.361 bonds (distance) P-C4' energy: -144.221 flat angles C4'-P-C4' energy: -150.373 flat angles P-C4'-P energy: -100.705 tors. eta vs tors. theta energy: -176.081 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2013.440149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.440149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.176838 (E_RNA) where: Base-Base interactions energy: -1357.387 where: short stacking energy: -596.455 Base-Backbone interact. energy: 0.211 local terms energy: -667.000909 where: bonds (distance) C4'-P energy: -127.752 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -148.532 flat angles P-C4'-P energy: -80.531 tors. eta vs tors. theta energy: -181.203 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1863.275071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.275071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.414454 (E_RNA) where: Base-Base interactions energy: -1197.039 where: short stacking energy: -545.464 Base-Backbone interact. energy: -1.789 local terms energy: -669.585861 where: bonds (distance) C4'-P energy: -144.670 bonds (distance) P-C4' energy: -128.334 flat angles C4'-P-C4' energy: -131.020 flat angles P-C4'-P energy: -106.766 tors. eta vs tors. theta energy: -158.796 Dist. restrs. and SS energy: 5.139 (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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1788.832798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.832798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.191928 (E_RNA) where: Base-Base interactions energy: -1193.641 where: short stacking energy: -522.844 Base-Backbone interact. energy: -1.631 local terms energy: -601.920389 where: bonds (distance) C4'-P energy: -105.056 bonds (distance) P-C4' energy: -127.526 flat angles C4'-P-C4' energy: -129.680 flat angles P-C4'-P energy: -104.935 tors. eta vs tors. theta energy: -134.723 Dist. restrs. and SS energy: 8.359 (S_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: 31 Temperature: 1.150000 Total energy: -1631.661886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.661886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.267942 (E_RNA) where: Base-Base interactions energy: -1032.130 where: short stacking energy: -508.436 Base-Backbone interact. energy: -0.779 local terms energy: -612.358903 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -134.310 flat angles C4'-P-C4' energy: -139.432 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 13.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1470.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.588944 (E_RNA) where: Base-Base interactions energy: -949.799 where: short stacking energy: -420.713 Base-Backbone interact. energy: -1.568 local terms energy: -544.221269 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -113.106 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -107.926 Dist. restrs. and SS energy: 25.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1473.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.390982 (E_RNA) where: Base-Base interactions energy: -942.912 where: short stacking energy: -399.761 Base-Backbone interact. energy: -2.065 local terms energy: -532.414704 where: bonds (distance) C4'-P energy: -88.722 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -136.436 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -106.755 Dist. restrs. and SS energy: 4.048 (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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1200.090005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.090005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.055834 (E_RNA) where: Base-Base interactions energy: -787.729 where: short stacking energy: -344.842 Base-Backbone interact. energy: 7.321 local terms energy: -436.647253 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -119.999 flat angles C4'-P-C4' energy: -106.176 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 16.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1216.902814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.902814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.458191 (E_RNA) where: Base-Base interactions energy: -793.316 where: short stacking energy: -337.292 Base-Backbone interact. energy: -1.590 local terms energy: -439.552623 where: bonds (distance) C4'-P energy: -110.876 bonds (distance) P-C4' energy: -104.977 flat angles C4'-P-C4' energy: -87.675 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 17.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2217.012542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.012542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.650720 (E_RNA) where: Base-Base interactions energy: -1506.437 where: short stacking energy: -690.458 Base-Backbone interact. energy: -3.107 local terms energy: -713.106027 where: bonds (distance) C4'-P energy: -128.354 bonds (distance) P-C4' energy: -122.963 flat angles C4'-P-C4' energy: -152.364 flat angles P-C4'-P energy: -99.633 tors. eta vs tors. theta energy: -209.792 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2034.323355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.323355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.775245 (E_RNA) where: Base-Base interactions energy: -1334.295 where: short stacking energy: -603.873 Base-Backbone interact. energy: -2.210 local terms energy: -711.270521 where: bonds (distance) C4'-P energy: -137.462 bonds (distance) P-C4' energy: -142.111 flat angles C4'-P-C4' energy: -146.259 flat angles P-C4'-P energy: -103.601 tors. eta vs tors. theta energy: -181.837 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1974.054962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.397070 (E_RNA) where: Base-Base interactions energy: -1302.351 where: short stacking energy: -566.622 Base-Backbone interact. energy: -3.758 local terms energy: -677.287792 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -137.371 flat angles C4'-P-C4' energy: -154.073 flat angles P-C4'-P energy: -100.025 tors. eta vs tors. theta energy: -166.318 Dist. restrs. and SS energy: 9.342 (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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1887.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.557768 (E_RNA) where: Base-Base interactions energy: -1262.657 where: short stacking energy: -551.364 Base-Backbone interact. energy: -3.008 local terms energy: -627.892952 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -113.511 flat angles C4'-P-C4' energy: -137.936 flat angles P-C4'-P energy: -97.958 tors. eta vs tors. theta energy: -157.028 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1812.881611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.881611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.978826 (E_RNA) where: Base-Base interactions energy: -1240.661 where: short stacking energy: -493.892 Base-Backbone interact. energy: -1.281 local terms energy: -585.037390 where: bonds (distance) C4'-P energy: -109.900 bonds (distance) P-C4' energy: -135.036 flat angles C4'-P-C4' energy: -131.120 flat angles P-C4'-P energy: -72.138 tors. eta vs tors. theta energy: -136.843 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1598.473564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.473564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.181484 (E_RNA) where: Base-Base interactions energy: -1027.606 where: short stacking energy: -475.112 Base-Backbone interact. energy: 4.620 local terms energy: -584.194648 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -122.780 flat angles C4'-P-C4' energy: -131.825 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -127.095 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1506.137734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.137734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.032962 (E_RNA) where: Base-Base interactions energy: -964.645 where: short stacking energy: -414.237 Base-Backbone interact. energy: 1.372 local terms energy: -562.759791 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -137.429 flat angles C4'-P-C4' energy: -117.069 flat angles P-C4'-P energy: -92.123 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: 19.895 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1422.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.355402 (E_RNA) where: Base-Base interactions energy: -940.849 where: short stacking energy: -425.972 Base-Backbone interact. energy: -1.121 local terms energy: -484.385190 where: bonds (distance) C4'-P energy: -108.931 bonds (distance) P-C4' energy: -97.516 flat angles C4'-P-C4' energy: -119.515 flat angles P-C4'-P energy: -59.920 tors. eta vs tors. theta energy: -98.503 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1235.733767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.733767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.220568 (E_RNA) where: Base-Base interactions energy: -769.532 where: short stacking energy: -321.231 Base-Backbone interact. energy: 0.736 local terms energy: -482.425235 where: bonds (distance) C4'-P energy: -109.884 bonds (distance) P-C4' energy: -129.466 flat angles C4'-P-C4' energy: -117.435 flat angles P-C4'-P energy: -64.503 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 15.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1151.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.560545 (E_RNA) where: Base-Base interactions energy: -766.206 where: short stacking energy: -317.703 Base-Backbone interact. energy: -2.642 local terms energy: -420.713485 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -104.017 flat angles C4'-P-C4' energy: -100.526 flat angles P-C4'-P energy: -67.296 tors. eta vs tors. theta energy: -41.052 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2235.047852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.047852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.172807 (E_RNA) where: Base-Base interactions energy: -1499.305 where: short stacking energy: -689.940 Base-Backbone interact. energy: -2.717 local terms energy: -742.151173 where: bonds (distance) C4'-P energy: -137.805 bonds (distance) P-C4' energy: -136.577 flat angles C4'-P-C4' energy: -156.952 flat angles P-C4'-P energy: -112.137 tors. eta vs tors. theta energy: -198.680 Dist. restrs. and SS energy: 9.125 (S_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: 33 Temperature: 0.950000 Total energy: -2052.013943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.013943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.106666 (E_RNA) where: Base-Base interactions energy: -1352.977 where: short stacking energy: -582.264 Base-Backbone interact. energy: -4.224 local terms energy: -701.905671 where: bonds (distance) C4'-P energy: -141.957 bonds (distance) P-C4' energy: -140.980 flat angles C4'-P-C4' energy: -151.013 flat angles P-C4'-P energy: -101.789 tors. eta vs tors. theta energy: -166.166 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1959.532011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.532011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.809171 (E_RNA) where: Base-Base interactions energy: -1273.804 where: short stacking energy: -550.378 Base-Backbone interact. energy: -2.139 local terms energy: -702.865969 where: bonds (distance) C4'-P energy: -148.480 bonds (distance) P-C4' energy: -132.122 flat angles C4'-P-C4' energy: -151.680 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -168.062 Dist. restrs. and SS energy: 19.277 (S_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: 33 Temperature: 1.050000 Total energy: -1878.038607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.038607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.169109 (E_RNA) where: Base-Base interactions energy: -1224.312 where: short stacking energy: -546.197 Base-Backbone interact. energy: -0.162 local terms energy: -657.694906 where: bonds (distance) C4'-P energy: -130.524 bonds (distance) P-C4' energy: -122.696 flat angles C4'-P-C4' energy: -145.706 flat angles P-C4'-P energy: -97.186 tors. eta vs tors. theta energy: -161.582 Dist. restrs. and SS energy: 4.131 (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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1791.200464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.200464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.609700 (E_RNA) where: Base-Base interactions energy: -1199.531 where: short stacking energy: -494.023 Base-Backbone interact. energy: -2.152 local terms energy: -600.926969 where: bonds (distance) C4'-P energy: -123.986 bonds (distance) P-C4' energy: -124.878 flat angles C4'-P-C4' energy: -113.022 flat angles P-C4'-P energy: -91.489 tors. eta vs tors. theta energy: -147.552 Dist. restrs. and SS energy: 11.409 (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: 33 Temperature: 1.150000 Total energy: -1601.424877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.424877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.688810 (E_RNA) where: Base-Base interactions energy: -1057.382 where: short stacking energy: -467.022 Base-Backbone interact. energy: 5.133 local terms energy: -558.439802 where: bonds (distance) C4'-P energy: -115.492 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -125.649 flat angles P-C4'-P energy: -64.358 tors. eta vs tors. theta energy: -119.119 Dist. restrs. and SS energy: 9.264 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1520.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.626900 (E_RNA) where: Base-Base interactions energy: -987.291 where: short stacking energy: -422.063 Base-Backbone interact. energy: -3.536 local terms energy: -542.800089 where: bonds (distance) C4'-P energy: -110.316 bonds (distance) P-C4' energy: -127.647 flat angles C4'-P-C4' energy: -122.184 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -111.440 Dist. restrs. and SS energy: 13.588 (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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1415.092588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.092588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.966487 (E_RNA) where: Base-Base interactions energy: -916.937 where: short stacking energy: -399.202 Base-Backbone interact. energy: 0.905 local terms energy: -513.933878 where: bonds (distance) C4'-P energy: -107.119 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -120.671 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -96.310 Dist. restrs. and SS energy: 14.874 (S_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: 33 Temperature: 1.300000 Total energy: -1249.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.000978 (E_RNA) where: Base-Base interactions energy: -783.406 where: short stacking energy: -310.945 Base-Backbone interact. energy: -1.387 local terms energy: -482.208179 where: bonds (distance) C4'-P energy: -101.390 bonds (distance) P-C4' energy: -119.968 flat angles C4'-P-C4' energy: -117.108 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 17.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1134.194520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.194520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.964973 (E_RNA) where: Base-Base interactions energy: -710.030 where: short stacking energy: -283.907 Base-Backbone interact. energy: -2.117 local terms energy: -443.817676 where: bonds (distance) C4'-P energy: -120.491 bonds (distance) P-C4' energy: -112.044 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -64.993 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 21.770 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2233.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.556556 (E_RNA) where: Base-Base interactions energy: -1488.979 where: short stacking energy: -666.830 Base-Backbone interact. energy: -4.049 local terms energy: -750.528684 where: bonds (distance) C4'-P energy: -140.262 bonds (distance) P-C4' energy: -138.975 flat angles C4'-P-C4' energy: -159.802 flat angles P-C4'-P energy: -109.010 tors. eta vs tors. theta energy: -202.479 Dist. restrs. and SS energy: 10.466 (S_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: -2064.419495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.419495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.963797 (E_RNA) where: Base-Base interactions energy: -1349.223 where: short stacking energy: -589.946 Base-Backbone interact. energy: -3.909 local terms energy: -717.832328 where: bonds (distance) C4'-P energy: -144.909 bonds (distance) P-C4' energy: -137.835 flat angles C4'-P-C4' energy: -155.599 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -180.400 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1963.659048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.659048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.868942 (E_RNA) where: Base-Base interactions energy: -1300.776 where: short stacking energy: -565.963 Base-Backbone interact. energy: -1.190 local terms energy: -674.903513 where: bonds (distance) C4'-P energy: -124.561 bonds (distance) P-C4' energy: -130.869 flat angles C4'-P-C4' energy: -157.727 flat angles P-C4'-P energy: -94.712 tors. eta vs tors. theta energy: -167.033 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1904.734224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.734224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.421197 (E_RNA) where: Base-Base interactions energy: -1281.727 where: short stacking energy: -575.794 Base-Backbone interact. energy: -4.266 local terms energy: -622.427908 where: bonds (distance) C4'-P energy: -117.208 bonds (distance) P-C4' energy: -129.561 flat angles C4'-P-C4' energy: -147.158 flat angles P-C4'-P energy: -76.440 tors. eta vs tors. theta energy: -152.061 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1799.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.816792 (E_RNA) where: Base-Base interactions energy: -1208.238 where: short stacking energy: -518.304 Base-Backbone interact. energy: -2.245 local terms energy: -606.333998 where: bonds (distance) C4'-P energy: -112.694 bonds (distance) P-C4' energy: -130.872 flat angles C4'-P-C4' energy: -121.433 flat angles P-C4'-P energy: -92.672 tors. eta vs tors. theta energy: -148.663 Dist. restrs. and SS energy: 17.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1600.330019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.330019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.382742 (E_RNA) where: Base-Base interactions energy: -1039.225 where: short stacking energy: -467.240 Base-Backbone interact. energy: 1.305 local terms energy: -569.462422 where: bonds (distance) C4'-P energy: -118.292 bonds (distance) P-C4' energy: -124.528 flat angles C4'-P-C4' energy: -126.056 flat angles P-C4'-P energy: -78.844 tors. eta vs tors. theta energy: -121.742 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1543.311282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.311282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.742699 (E_RNA) where: Base-Base interactions energy: -1016.355 where: short stacking energy: -441.028 Base-Backbone interact. energy: -0.313 local terms energy: -547.075024 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -118.168 flat angles C4'-P-C4' energy: -121.536 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: 20.431 (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: 34 Temperature: 1.250000 Total energy: -1413.889027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.262533 (E_RNA) where: Base-Base interactions energy: -911.853 where: short stacking energy: -399.180 Base-Backbone interact. energy: 3.288 local terms energy: -516.697880 where: bonds (distance) C4'-P energy: -103.849 bonds (distance) P-C4' energy: -130.194 flat angles C4'-P-C4' energy: -119.024 flat angles P-C4'-P energy: -76.452 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1261.407829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.407829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.887003 (E_RNA) where: Base-Base interactions energy: -802.299 where: short stacking energy: -338.862 Base-Backbone interact. energy: -0.062 local terms energy: -470.525283 where: bonds (distance) C4'-P energy: -96.559 bonds (distance) P-C4' energy: -128.466 flat angles C4'-P-C4' energy: -107.225 flat angles P-C4'-P energy: -61.138 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1162.375176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.375176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.392805 (E_RNA) where: Base-Base interactions energy: -700.766 where: short stacking energy: -304.310 Base-Backbone interact. energy: -3.228 local terms energy: -482.398710 where: bonds (distance) C4'-P energy: -119.928 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -116.158 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: 24.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2257.230425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.230425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.414852 (E_RNA) where: Base-Base interactions energy: -1503.428 where: short stacking energy: -697.142 Base-Backbone interact. energy: -0.319 local terms energy: -763.667336 where: bonds (distance) C4'-P energy: -151.494 bonds (distance) P-C4' energy: -147.880 flat angles C4'-P-C4' energy: -156.247 flat angles P-C4'-P energy: -99.979 tors. eta vs tors. theta energy: -208.067 Dist. restrs. and SS energy: 10.184 (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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2096.927061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.927061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.998229 (E_RNA) where: Base-Base interactions energy: -1388.098 where: short stacking energy: -608.652 Base-Backbone interact. energy: -3.097 local terms energy: -713.803576 where: bonds (distance) C4'-P energy: -136.050 bonds (distance) P-C4' energy: -140.782 flat angles C4'-P-C4' energy: -155.313 flat angles P-C4'-P energy: -101.036 tors. eta vs tors. theta energy: -180.622 Dist. restrs. and SS energy: 8.071 (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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1954.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.954546 (E_RNA) where: Base-Base interactions energy: -1283.971 where: short stacking energy: -556.378 Base-Backbone interact. energy: -2.881 local terms energy: -681.102482 where: bonds (distance) C4'-P energy: -150.255 bonds (distance) P-C4' energy: -126.072 flat angles C4'-P-C4' energy: -145.899 flat angles P-C4'-P energy: -89.280 tors. eta vs tors. theta energy: -169.596 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1911.205733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.205733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.393285 (E_RNA) where: Base-Base interactions energy: -1257.203 where: short stacking energy: -550.996 Base-Backbone interact. energy: -2.460 local terms energy: -653.730528 where: bonds (distance) C4'-P energy: -128.684 bonds (distance) P-C4' energy: -138.561 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -93.707 tors. eta vs tors. theta energy: -164.337 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1800.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.316352 (E_RNA) where: Base-Base interactions energy: -1201.408 where: short stacking energy: -494.814 Base-Backbone interact. energy: -4.653 local terms energy: -609.255220 where: bonds (distance) C4'-P energy: -123.685 bonds (distance) P-C4' energy: -125.082 flat angles C4'-P-C4' energy: -132.176 flat angles P-C4'-P energy: -88.246 tors. eta vs tors. theta energy: -140.066 Dist. restrs. and SS energy: 14.598 (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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1628.356400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.356400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.551179 (E_RNA) where: Base-Base interactions energy: -1060.046 where: short stacking energy: -476.758 Base-Backbone interact. energy: -0.488 local terms energy: -576.016841 where: bonds (distance) C4'-P energy: -110.242 bonds (distance) P-C4' energy: -123.261 flat angles C4'-P-C4' energy: -139.021 flat angles P-C4'-P energy: -78.941 tors. eta vs tors. theta energy: -124.551 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1566.101698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.101698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.415194 (E_RNA) where: Base-Base interactions energy: -1044.945 where: short stacking energy: -451.493 Base-Backbone interact. energy: 3.649 local terms energy: -548.118524 where: bonds (distance) C4'-P energy: -123.444 bonds (distance) P-C4' energy: -113.217 flat angles C4'-P-C4' energy: -136.955 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -99.497 Dist. restrs. and SS energy: 23.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1361.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.827186 (E_RNA) where: Base-Base interactions energy: -890.874 where: short stacking energy: -362.519 Base-Backbone interact. energy: 3.297 local terms energy: -485.250033 where: bonds (distance) C4'-P energy: -120.788 bonds (distance) P-C4' energy: -111.072 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1360.812480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.287650 (E_RNA) where: Base-Base interactions energy: -865.947 where: short stacking energy: -372.872 Base-Backbone interact. energy: -0.605 local terms energy: -507.735096 where: bonds (distance) C4'-P energy: -114.067 bonds (distance) P-C4' energy: -114.783 flat angles C4'-P-C4' energy: -112.207 flat angles P-C4'-P energy: -73.366 tors. eta vs tors. theta energy: -93.312 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1144.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.966508 (E_RNA) where: Base-Base interactions energy: -713.588 where: short stacking energy: -303.384 Base-Backbone interact. energy: 0.875 local terms energy: -449.253896 where: bonds (distance) C4'-P energy: -115.397 bonds (distance) P-C4' energy: -120.492 flat angles C4'-P-C4' energy: -112.442 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 17.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2224.522465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.522465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.613495 (E_RNA) where: Base-Base interactions energy: -1500.687 where: short stacking energy: -701.410 Base-Backbone interact. energy: -4.123 local terms energy: -730.803834 where: bonds (distance) C4'-P energy: -132.127 bonds (distance) P-C4' energy: -129.114 flat angles C4'-P-C4' energy: -156.692 flat angles P-C4'-P energy: -107.398 tors. eta vs tors. theta energy: -205.473 Dist. restrs. and SS energy: 11.091 (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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2107.626532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.626532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.477023 (E_RNA) where: Base-Base interactions energy: -1423.490 where: short stacking energy: -616.328 Base-Backbone interact. energy: -2.054 local terms energy: -689.933415 where: bonds (distance) C4'-P energy: -141.210 bonds (distance) P-C4' energy: -136.766 flat angles C4'-P-C4' energy: -147.970 flat angles P-C4'-P energy: -90.100 tors. eta vs tors. theta energy: -173.887 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2006.424659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.424659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.221302 (E_RNA) where: Base-Base interactions energy: -1327.562 where: short stacking energy: -597.760 Base-Backbone interact. energy: -0.450 local terms energy: -682.209553 where: bonds (distance) C4'-P energy: -122.884 bonds (distance) P-C4' energy: -129.404 flat angles C4'-P-C4' energy: -143.630 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -185.353 Dist. restrs. and SS energy: 3.797 (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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1845.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.008171 (E_RNA) where: Base-Base interactions energy: -1209.309 where: short stacking energy: -516.342 Base-Backbone interact. energy: -1.883 local terms energy: -646.816106 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -142.406 flat angles C4'-P-C4' energy: -145.623 flat angles P-C4'-P energy: -82.762 tors. eta vs tors. theta energy: -141.573 Dist. restrs. and SS energy: 12.841 (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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1753.843478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.843478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.850502 (E_RNA) where: Base-Base interactions energy: -1178.589 where: short stacking energy: -515.937 Base-Backbone interact. energy: -3.031 local terms energy: -594.230886 where: bonds (distance) C4'-P energy: -110.434 bonds (distance) P-C4' energy: -126.286 flat angles C4'-P-C4' energy: -132.361 flat angles P-C4'-P energy: -70.962 tors. eta vs tors. theta energy: -154.188 Dist. restrs. and SS energy: 22.007 (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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1617.641637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.641637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.104009 (E_RNA) where: Base-Base interactions energy: -1050.356 where: short stacking energy: -432.394 Base-Backbone interact. energy: -0.291 local terms energy: -570.457666 where: bonds (distance) C4'-P energy: -125.003 bonds (distance) P-C4' energy: -130.914 flat angles C4'-P-C4' energy: -133.063 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -116.458 Dist. restrs. and SS energy: 3.462 (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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1514.584574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.584574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.579892 (E_RNA) where: Base-Base interactions energy: -1009.125 where: short stacking energy: -408.927 Base-Backbone interact. energy: 0.450 local terms energy: -519.904426 where: bonds (distance) C4'-P energy: -136.107 bonds (distance) P-C4' energy: -111.145 flat angles C4'-P-C4' energy: -110.663 flat angles P-C4'-P energy: -74.087 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: 13.995 (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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1354.793268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.793268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.119185 (E_RNA) where: Base-Base interactions energy: -851.601 where: short stacking energy: -351.143 Base-Backbone interact. energy: -2.984 local terms energy: -514.533964 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -137.013 flat angles C4'-P-C4' energy: -122.836 flat angles P-C4'-P energy: -78.229 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: 14.326 (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: 36 Temperature: 1.300000 Total energy: -1407.495266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.495266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.122199 (E_RNA) where: Base-Base interactions energy: -920.678 where: short stacking energy: -402.775 Base-Backbone interact. energy: -2.236 local terms energy: -497.208157 where: bonds (distance) C4'-P energy: -114.945 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -99.995 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -100.958 Dist. restrs. and SS energy: 12.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1157.268111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.268111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.034746 (E_RNA) where: Base-Base interactions energy: -753.063 where: short stacking energy: -313.429 Base-Backbone interact. energy: 2.717 local terms energy: -438.688777 where: bonds (distance) C4'-P energy: -108.027 bonds (distance) P-C4' energy: -111.293 flat angles C4'-P-C4' energy: -97.198 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -56.611 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2214.494152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.494152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.182653 (E_RNA) where: Base-Base interactions energy: -1488.428 where: short stacking energy: -672.257 Base-Backbone interact. energy: 1.837 local terms energy: -738.592145 where: bonds (distance) C4'-P energy: -145.075 bonds (distance) P-C4' energy: -137.571 flat angles C4'-P-C4' energy: -152.860 flat angles P-C4'-P energy: -102.032 tors. eta vs tors. theta energy: -201.054 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2089.851624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.851624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.212006 (E_RNA) where: Base-Base interactions energy: -1398.804 where: short stacking energy: -630.832 Base-Backbone interact. energy: -2.192 local terms energy: -696.216083 where: bonds (distance) C4'-P energy: -125.257 bonds (distance) P-C4' energy: -149.424 flat angles C4'-P-C4' energy: -157.509 flat angles P-C4'-P energy: -82.360 tors. eta vs tors. theta energy: -181.666 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2021.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.286042 (E_RNA) where: Base-Base interactions energy: -1338.478 where: short stacking energy: -629.729 Base-Backbone interact. energy: -1.051 local terms energy: -690.757706 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -129.983 flat angles P-C4'-P energy: -109.273 tors. eta vs tors. theta energy: -179.858 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1890.832425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.832425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.861331 (E_RNA) where: Base-Base interactions energy: -1243.305 where: short stacking energy: -526.646 Base-Backbone interact. energy: -1.230 local terms energy: -658.325935 where: bonds (distance) C4'-P energy: -131.399 bonds (distance) P-C4' energy: -135.290 flat angles C4'-P-C4' energy: -141.854 flat angles P-C4'-P energy: -91.446 tors. eta vs tors. theta energy: -158.336 Dist. restrs. and SS energy: 12.029 (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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1785.205780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.205780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.874291 (E_RNA) where: Base-Base interactions energy: -1200.516 where: short stacking energy: -485.925 Base-Backbone interact. energy: -2.303 local terms energy: -599.055119 where: bonds (distance) C4'-P energy: -125.980 bonds (distance) P-C4' energy: -121.186 flat angles C4'-P-C4' energy: -127.665 flat angles P-C4'-P energy: -88.772 tors. eta vs tors. theta energy: -135.453 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1644.207001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.374393 (E_RNA) where: Base-Base interactions energy: -1069.676 where: short stacking energy: -459.905 Base-Backbone interact. energy: -3.634 local terms energy: -576.064692 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -137.466 flat angles C4'-P-C4' energy: -113.294 flat angles P-C4'-P energy: -92.882 tors. eta vs tors. theta energy: -118.919 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1535.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.648273 (E_RNA) where: Base-Base interactions energy: -970.471 where: short stacking energy: -428.214 Base-Backbone interact. energy: 3.789 local terms energy: -586.965829 where: bonds (distance) C4'-P energy: -125.842 bonds (distance) P-C4' energy: -133.937 flat angles C4'-P-C4' energy: -141.168 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: 17.814 (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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1404.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.714046 (E_RNA) where: Base-Base interactions energy: -904.536 where: short stacking energy: -402.187 Base-Backbone interact. energy: -0.231 local terms energy: -506.947621 where: bonds (distance) C4'-P energy: -119.051 bonds (distance) P-C4' energy: -104.866 flat angles C4'-P-C4' energy: -118.298 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -88.757 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1275.616610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.616610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.810417 (E_RNA) where: Base-Base interactions energy: -782.254 where: short stacking energy: -346.043 Base-Backbone interact. energy: 2.596 local terms energy: -515.152054 where: bonds (distance) C4'-P energy: -111.491 bonds (distance) P-C4' energy: -136.842 flat angles C4'-P-C4' energy: -120.540 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 19.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1120.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.330578 (E_RNA) where: Base-Base interactions energy: -702.054 where: short stacking energy: -295.798 Base-Backbone interact. energy: 3.615 local terms energy: -444.891420 where: bonds (distance) C4'-P energy: -104.966 bonds (distance) P-C4' energy: -119.518 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 23.051 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2230.030924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.030924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.438036 (E_RNA) where: Base-Base interactions energy: -1468.024 where: short stacking energy: -670.763 Base-Backbone interact. energy: -4.338 local terms energy: -768.075941 where: bonds (distance) C4'-P energy: -145.218 bonds (distance) P-C4' energy: -137.063 flat angles C4'-P-C4' energy: -159.504 flat angles P-C4'-P energy: -115.799 tors. eta vs tors. theta energy: -210.493 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2124.443353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.443353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.818808 (E_RNA) where: Base-Base interactions energy: -1410.452 where: short stacking energy: -614.841 Base-Backbone interact. energy: -3.423 local terms energy: -717.943545 where: bonds (distance) C4'-P energy: -134.724 bonds (distance) P-C4' energy: -146.433 flat angles C4'-P-C4' energy: -147.446 flat angles P-C4'-P energy: -103.966 tors. eta vs tors. theta energy: -185.374 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1938.625334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.625334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.468000 (E_RNA) where: Base-Base interactions energy: -1277.315 where: short stacking energy: -556.068 Base-Backbone interact. energy: -1.830 local terms energy: -671.322931 where: bonds (distance) C4'-P energy: -133.039 bonds (distance) P-C4' energy: -140.166 flat angles C4'-P-C4' energy: -151.725 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -170.095 Dist. restrs. and SS energy: 11.843 (S_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: 38 Temperature: 1.050000 Total energy: -1959.389767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.389767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.715666 (E_RNA) where: Base-Base interactions energy: -1300.324 where: short stacking energy: -561.043 Base-Backbone interact. energy: -4.687 local terms energy: -655.704293 where: bonds (distance) C4'-P energy: -133.519 bonds (distance) P-C4' energy: -117.612 flat angles C4'-P-C4' energy: -152.678 flat angles P-C4'-P energy: -95.315 tors. eta vs tors. theta energy: -156.581 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1780.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.914051 (E_RNA) where: Base-Base interactions energy: -1180.044 where: short stacking energy: -524.715 Base-Backbone interact. energy: -3.685 local terms energy: -617.185627 where: bonds (distance) C4'-P energy: -98.000 bonds (distance) P-C4' energy: -128.422 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -96.637 tors. eta vs tors. theta energy: -156.659 Dist. restrs. and SS energy: 20.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1636.614465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.614465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.633477 (E_RNA) where: Base-Base interactions energy: -1060.196 where: short stacking energy: -482.838 Base-Backbone interact. energy: -1.870 local terms energy: -579.567170 where: bonds (distance) C4'-P energy: -118.307 bonds (distance) P-C4' energy: -129.561 flat angles C4'-P-C4' energy: -126.020 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -122.677 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1541.139007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.139007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.282727 (E_RNA) where: Base-Base interactions energy: -988.349 where: short stacking energy: -412.617 Base-Backbone interact. energy: 0.784 local terms energy: -567.717262 where: bonds (distance) C4'-P energy: -105.365 bonds (distance) P-C4' energy: -117.288 flat angles C4'-P-C4' energy: -135.625 flat angles P-C4'-P energy: -80.618 tors. eta vs tors. theta energy: -128.821 Dist. restrs. and SS energy: 14.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1392.357919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.357919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.574757 (E_RNA) where: Base-Base interactions energy: -925.114 where: short stacking energy: -423.083 Base-Backbone interact. energy: -3.622 local terms energy: -475.838125 where: bonds (distance) C4'-P energy: -107.272 bonds (distance) P-C4' energy: -126.823 flat angles C4'-P-C4' energy: -100.589 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -79.416 Dist. restrs. and SS energy: 12.217 (S_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: 38 Temperature: 1.300000 Total energy: -1292.601861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.601861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.402388 (E_RNA) where: Base-Base interactions energy: -845.375 where: short stacking energy: -367.267 Base-Backbone interact. energy: -1.803 local terms energy: -461.224630 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -105.192 flat angles P-C4'-P energy: -71.773 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 15.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1139.664534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.664534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.229459 (E_RNA) where: Base-Base interactions energy: -755.510 where: short stacking energy: -320.700 Base-Backbone interact. energy: -2.211 local terms energy: -406.508314 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -97.994 flat angles C4'-P-C4' energy: -92.484 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -65.952 Dist. restrs. and SS energy: 24.565 (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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2223.916903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.916903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.424659 (E_RNA) where: Base-Base interactions energy: -1462.503 where: short stacking energy: -683.017 Base-Backbone interact. energy: -4.657 local terms energy: -766.263861 where: bonds (distance) C4'-P energy: -132.354 bonds (distance) P-C4' energy: -156.727 flat angles C4'-P-C4' energy: -168.413 flat angles P-C4'-P energy: -110.026 tors. eta vs tors. theta energy: -198.744 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2112.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.506928 (E_RNA) where: Base-Base interactions energy: -1425.215 where: short stacking energy: -606.494 Base-Backbone interact. energy: -3.302 local terms energy: -692.989767 where: bonds (distance) C4'-P energy: -136.812 bonds (distance) P-C4' energy: -138.660 flat angles C4'-P-C4' energy: -146.033 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -176.259 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1930.859475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.859475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.661507 (E_RNA) where: Base-Base interactions energy: -1257.346 where: short stacking energy: -548.139 Base-Backbone interact. energy: -0.023 local terms energy: -684.291925 where: bonds (distance) C4'-P energy: -142.280 bonds (distance) P-C4' energy: -134.569 flat angles C4'-P-C4' energy: -140.407 flat angles P-C4'-P energy: -104.173 tors. eta vs tors. theta energy: -162.862 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1968.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.117520 (E_RNA) where: Base-Base interactions energy: -1310.406 where: short stacking energy: -557.434 Base-Backbone interact. energy: -6.472 local terms energy: -653.238937 where: bonds (distance) C4'-P energy: -144.975 bonds (distance) P-C4' energy: -123.187 flat angles C4'-P-C4' energy: -125.219 flat angles P-C4'-P energy: -104.097 tors. eta vs tors. theta energy: -155.761 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1770.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.359064 (E_RNA) where: Base-Base interactions energy: -1191.219 where: short stacking energy: -514.981 Base-Backbone interact. energy: -2.359 local terms energy: -597.781034 where: bonds (distance) C4'-P energy: -112.774 bonds (distance) P-C4' energy: -126.630 flat angles C4'-P-C4' energy: -119.072 flat angles P-C4'-P energy: -100.141 tors. eta vs tors. theta energy: -139.164 Dist. restrs. and SS energy: 20.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1604.895084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.895084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.116584 (E_RNA) where: Base-Base interactions energy: -1067.265 where: short stacking energy: -447.627 Base-Backbone interact. energy: 4.427 local terms energy: -560.278306 where: bonds (distance) C4'-P energy: -118.735 bonds (distance) P-C4' energy: -123.732 flat angles C4'-P-C4' energy: -127.620 flat angles P-C4'-P energy: -83.023 tors. eta vs tors. theta energy: -107.169 Dist. restrs. and SS energy: 18.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1610.798154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.798154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.171359 (E_RNA) where: Base-Base interactions energy: -1034.034 where: short stacking energy: -448.383 Base-Backbone interact. energy: -0.308 local terms energy: -580.829805 where: bonds (distance) C4'-P energy: -110.589 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -133.787 flat angles P-C4'-P energy: -90.438 tors. eta vs tors. theta energy: -125.078 Dist. restrs. and SS energy: 4.373 (S_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: 39 Temperature: 1.250000 Total energy: -1487.307991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.307991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.687013 (E_RNA) where: Base-Base interactions energy: -966.823 where: short stacking energy: -439.335 Base-Backbone interact. energy: -1.396 local terms energy: -526.467975 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -126.347 flat angles C4'-P-C4' energy: -108.573 flat angles P-C4'-P energy: -82.333 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1286.277417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.277417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.224513 (E_RNA) where: Base-Base interactions energy: -827.218 where: short stacking energy: -366.318 Base-Backbone interact. energy: -2.835 local terms energy: -471.171163 where: bonds (distance) C4'-P energy: -95.896 bonds (distance) P-C4' energy: -127.151 flat angles C4'-P-C4' energy: -103.910 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1102.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.008820 (E_RNA) where: Base-Base interactions energy: -714.050 where: short stacking energy: -309.996 Base-Backbone interact. energy: -0.848 local terms energy: -411.111111 where: bonds (distance) C4'-P energy: -114.175 bonds (distance) P-C4' energy: -98.258 flat angles C4'-P-C4' energy: -92.265 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 23.361 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2181.032627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.032627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.597094 (E_RNA) where: Base-Base interactions energy: -1420.452 where: short stacking energy: -657.955 Base-Backbone interact. energy: -4.482 local terms energy: -765.662844 where: bonds (distance) C4'-P energy: -135.287 bonds (distance) P-C4' energy: -153.238 flat angles C4'-P-C4' energy: -163.208 flat angles P-C4'-P energy: -103.872 tors. eta vs tors. theta energy: -210.056 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2140.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.847506 (E_RNA) where: Base-Base interactions energy: -1422.409 where: short stacking energy: -602.735 Base-Backbone interact. energy: -3.055 local terms energy: -727.383458 where: bonds (distance) C4'-P energy: -140.395 bonds (distance) P-C4' energy: -133.447 flat angles C4'-P-C4' energy: -148.856 flat angles P-C4'-P energy: -107.314 tors. eta vs tors. theta energy: -197.371 Dist. restrs. and SS energy: 12.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1991.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.192093 (E_RNA) where: Base-Base interactions energy: -1333.140 where: short stacking energy: -570.084 Base-Backbone interact. energy: -3.520 local terms energy: -657.532529 where: bonds (distance) C4'-P energy: -111.823 bonds (distance) P-C4' energy: -140.454 flat angles C4'-P-C4' energy: -150.176 flat angles P-C4'-P energy: -89.795 tors. eta vs tors. theta energy: -165.284 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1853.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.070750 (E_RNA) where: Base-Base interactions energy: -1221.933 where: short stacking energy: -525.030 Base-Backbone interact. energy: -3.354 local terms energy: -634.784024 where: bonds (distance) C4'-P energy: -128.731 bonds (distance) P-C4' energy: -128.958 flat angles C4'-P-C4' energy: -139.038 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -153.000 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1737.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.063580 (E_RNA) where: Base-Base interactions energy: -1141.343 where: short stacking energy: -507.592 Base-Backbone interact. energy: -0.854 local terms energy: -621.865737 where: bonds (distance) C4'-P energy: -121.728 bonds (distance) P-C4' energy: -124.325 flat angles C4'-P-C4' energy: -142.007 flat angles P-C4'-P energy: -88.943 tors. eta vs tors. theta energy: -144.863 Dist. restrs. and SS energy: 26.465 (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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1636.599244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.599244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.701835 (E_RNA) where: Base-Base interactions energy: -1090.558 where: short stacking energy: -452.867 Base-Backbone interact. energy: -1.295 local terms energy: -558.849056 where: bonds (distance) C4'-P energy: -104.088 bonds (distance) P-C4' energy: -129.873 flat angles C4'-P-C4' energy: -117.174 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -124.638 Dist. restrs. and SS energy: 14.103 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1577.288936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.288936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.804911 (E_RNA) where: Base-Base interactions energy: -1042.319 where: short stacking energy: -477.252 Base-Backbone interact. energy: -0.967 local terms energy: -543.518615 where: bonds (distance) C4'-P energy: -99.499 bonds (distance) P-C4' energy: -109.384 flat angles C4'-P-C4' energy: -126.925 flat angles P-C4'-P energy: -81.543 tors. eta vs tors. theta energy: -126.168 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1431.728194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.728194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.490726 (E_RNA) where: Base-Base interactions energy: -927.705 where: short stacking energy: -418.782 Base-Backbone interact. energy: -0.429 local terms energy: -506.357183 where: bonds (distance) C4'-P energy: -94.448 bonds (distance) P-C4' energy: -111.970 flat angles C4'-P-C4' energy: -125.943 flat angles P-C4'-P energy: -73.380 tors. eta vs tors. theta energy: -100.616 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1301.124818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.124818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.515970 (E_RNA) where: Base-Base interactions energy: -848.250 where: short stacking energy: -344.814 Base-Backbone interact. energy: 4.654 local terms energy: -472.919540 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -105.495 flat angles C4'-P-C4' energy: -107.485 flat angles P-C4'-P energy: -62.103 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 15.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1153.798715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.798715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.804575 (E_RNA) where: Base-Base interactions energy: -725.686 where: short stacking energy: -327.494 Base-Backbone interact. energy: -1.079 local terms energy: -453.039670 where: bonds (distance) C4'-P energy: -116.022 bonds (distance) P-C4' energy: -121.783 flat angles C4'-P-C4' energy: -113.543 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 26.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2197.041253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.041253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.825461 (E_RNA) where: Base-Base interactions energy: -1462.928 where: short stacking energy: -674.965 Base-Backbone interact. energy: -6.170 local terms energy: -736.727272 where: bonds (distance) C4'-P energy: -140.529 bonds (distance) P-C4' energy: -132.485 flat angles C4'-P-C4' energy: -156.403 flat angles P-C4'-P energy: -105.715 tors. eta vs tors. theta energy: -201.595 Dist. restrs. and SS energy: 8.784 (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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2106.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.787673 (E_RNA) where: Base-Base interactions energy: -1380.546 where: short stacking energy: -580.728 Base-Backbone interact. energy: -0.740 local terms energy: -738.501504 where: bonds (distance) C4'-P energy: -142.529 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -161.785 flat angles P-C4'-P energy: -108.353 tors. eta vs tors. theta energy: -183.439 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1995.937047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.937047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.416112 (E_RNA) where: Base-Base interactions energy: -1342.782 where: short stacking energy: -594.218 Base-Backbone interact. energy: -4.204 local terms energy: -650.430363 where: bonds (distance) C4'-P energy: -125.111 bonds (distance) P-C4' energy: -135.034 flat angles C4'-P-C4' energy: -135.696 flat angles P-C4'-P energy: -96.638 tors. eta vs tors. theta energy: -157.951 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1890.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.845316 (E_RNA) where: Base-Base interactions energy: -1270.087 where: short stacking energy: -545.062 Base-Backbone interact. energy: -3.880 local terms energy: -626.878017 where: bonds (distance) C4'-P energy: -120.968 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -92.081 tors. eta vs tors. theta energy: -151.881 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1872.657701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.657701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.403906 (E_RNA) where: Base-Base interactions energy: -1221.245 where: short stacking energy: -543.770 Base-Backbone interact. energy: -2.115 local terms energy: -662.043837 where: bonds (distance) C4'-P energy: -127.741 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -156.593 flat angles P-C4'-P energy: -81.825 tors. eta vs tors. theta energy: -162.875 Dist. restrs. and SS energy: 12.746 (S_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: 41 Temperature: 1.150000 Total energy: -1618.377979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.377979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.224792 (E_RNA) where: Base-Base interactions energy: -1020.949 where: short stacking energy: -473.382 Base-Backbone interact. energy: -0.046 local terms energy: -603.229274 where: bonds (distance) C4'-P energy: -126.693 bonds (distance) P-C4' energy: -111.720 flat angles C4'-P-C4' energy: -142.392 flat angles P-C4'-P energy: -85.654 tors. eta vs tors. theta energy: -136.771 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1592.820528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.820528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.480187 (E_RNA) where: Base-Base interactions energy: -1079.644 where: short stacking energy: -486.165 Base-Backbone interact. energy: 6.103 local terms energy: -534.938830 where: bonds (distance) C4'-P energy: -101.392 bonds (distance) P-C4' energy: -110.797 flat angles C4'-P-C4' energy: -122.774 flat angles P-C4'-P energy: -69.019 tors. eta vs tors. theta energy: -130.957 Dist. restrs. and SS energy: 15.660 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1436.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.600385 (E_RNA) where: Base-Base interactions energy: -924.544 where: short stacking energy: -391.585 Base-Backbone interact. energy: 2.978 local terms energy: -524.034882 where: bonds (distance) C4'-P energy: -115.889 bonds (distance) P-C4' energy: -117.987 flat angles C4'-P-C4' energy: -120.978 flat angles P-C4'-P energy: -66.894 tors. eta vs tors. theta energy: -102.287 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1237.035545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.035545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.994132 (E_RNA) where: Base-Base interactions energy: -787.741 where: short stacking energy: -340.022 Base-Backbone interact. energy: -2.325 local terms energy: -464.927760 where: bonds (distance) C4'-P energy: -116.942 bonds (distance) P-C4' energy: -112.664 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -75.789 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 17.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1159.434980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.434980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.682916 (E_RNA) where: Base-Base interactions energy: -749.604 where: short stacking energy: -314.987 Base-Backbone interact. energy: 1.187 local terms energy: -423.265892 where: bonds (distance) C4'-P energy: -94.750 bonds (distance) P-C4' energy: -95.753 flat angles C4'-P-C4' energy: -110.800 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 12.248 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2241.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.227341 (E_RNA) where: Base-Base interactions energy: -1497.899 where: short stacking energy: -687.596 Base-Backbone interact. energy: -1.030 local terms energy: -749.297922 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -164.368 flat angles P-C4'-P energy: -105.377 tors. eta vs tors. theta energy: -215.187 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2105.443885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.443885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.087184 (E_RNA) where: Base-Base interactions energy: -1421.621 where: short stacking energy: -606.166 Base-Backbone interact. energy: -0.278 local terms energy: -696.188503 where: bonds (distance) C4'-P energy: -140.898 bonds (distance) P-C4' energy: -140.542 flat angles C4'-P-C4' energy: -155.471 flat angles P-C4'-P energy: -85.794 tors. eta vs tors. theta energy: -173.484 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1962.753805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.753805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.192296 (E_RNA) where: Base-Base interactions energy: -1325.392 where: short stacking energy: -594.468 Base-Backbone interact. energy: -3.042 local terms energy: -635.758939 where: bonds (distance) C4'-P energy: -117.307 bonds (distance) P-C4' energy: -140.527 flat angles C4'-P-C4' energy: -134.331 flat angles P-C4'-P energy: -95.472 tors. eta vs tors. theta energy: -148.123 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1947.811501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.811501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.257334 (E_RNA) where: Base-Base interactions energy: -1298.359 where: short stacking energy: -564.502 Base-Backbone interact. energy: -4.146 local terms energy: -656.751673 where: bonds (distance) C4'-P energy: -118.602 bonds (distance) P-C4' energy: -123.966 flat angles C4'-P-C4' energy: -145.424 flat angles P-C4'-P energy: -97.692 tors. eta vs tors. theta energy: -171.067 Dist. restrs. and SS energy: 11.446 (S_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: 42 Temperature: 1.100000 Total energy: -1787.057088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.057088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.803580 (E_RNA) where: Base-Base interactions energy: -1161.350 where: short stacking energy: -499.269 Base-Backbone interact. energy: -0.201 local terms energy: -636.253507 where: bonds (distance) C4'-P energy: -131.231 bonds (distance) P-C4' energy: -131.151 flat angles C4'-P-C4' energy: -141.049 flat angles P-C4'-P energy: -80.496 tors. eta vs tors. theta energy: -152.327 Dist. restrs. and SS energy: 10.746 (S_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: 42 Temperature: 1.150000 Total energy: -1648.455165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.455165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.907220 (E_RNA) where: Base-Base interactions energy: -1056.481 where: short stacking energy: -474.542 Base-Backbone interact. energy: -3.662 local terms energy: -593.764527 where: bonds (distance) C4'-P energy: -118.521 bonds (distance) P-C4' energy: -123.753 flat angles C4'-P-C4' energy: -133.893 flat angles P-C4'-P energy: -88.127 tors. eta vs tors. theta energy: -129.470 Dist. restrs. and SS energy: 5.452 (S_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: 42 Temperature: 1.200000 Total energy: -1614.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.074595 (E_RNA) where: Base-Base interactions energy: -1047.657 where: short stacking energy: -476.397 Base-Backbone interact. energy: -4.023 local terms energy: -584.395439 where: bonds (distance) C4'-P energy: -110.637 bonds (distance) P-C4' energy: -128.369 flat angles C4'-P-C4' energy: -143.783 flat angles P-C4'-P energy: -74.525 tors. eta vs tors. theta energy: -127.081 Dist. restrs. and SS energy: 21.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1329.271811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.271811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.614759 (E_RNA) where: Base-Base interactions energy: -874.327 where: short stacking energy: -396.167 Base-Backbone interact. energy: 0.207 local terms energy: -468.494735 where: bonds (distance) C4'-P energy: -103.692 bonds (distance) P-C4' energy: -100.409 flat angles C4'-P-C4' energy: -112.687 flat angles P-C4'-P energy: -62.568 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: 13.343 (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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1250.018018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.018018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.228273 (E_RNA) where: Base-Base interactions energy: -788.699 where: short stacking energy: -341.123 Base-Backbone interact. energy: 0.336 local terms energy: -472.865739 where: bonds (distance) C4'-P energy: -103.133 bonds (distance) P-C4' energy: -114.359 flat angles C4'-P-C4' energy: -117.734 flat angles P-C4'-P energy: -57.994 tors. eta vs tors. theta energy: -79.646 Dist. restrs. and SS energy: 11.210 (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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1176.604525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.884574 (E_RNA) where: Base-Base interactions energy: -769.459 where: short stacking energy: -312.025 Base-Backbone interact. energy: -0.861 local terms energy: -419.564372 where: bonds (distance) C4'-P energy: -102.738 bonds (distance) P-C4' energy: -102.327 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2217.972139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.972139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.298842 (E_RNA) where: Base-Base interactions energy: -1470.525 where: short stacking energy: -682.464 Base-Backbone interact. energy: 0.360 local terms energy: -753.133280 where: bonds (distance) C4'-P energy: -132.962 bonds (distance) P-C4' energy: -141.011 flat angles C4'-P-C4' energy: -165.805 flat angles P-C4'-P energy: -113.880 tors. eta vs tors. theta energy: -199.475 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2118.861785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.861785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.500147 (E_RNA) where: Base-Base interactions energy: -1438.383 where: short stacking energy: -617.233 Base-Backbone interact. energy: -2.652 local terms energy: -689.464687 where: bonds (distance) C4'-P energy: -139.374 bonds (distance) P-C4' energy: -131.772 flat angles C4'-P-C4' energy: -140.574 flat angles P-C4'-P energy: -92.344 tors. eta vs tors. theta energy: -185.400 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1972.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.025795 (E_RNA) where: Base-Base interactions energy: -1315.249 where: short stacking energy: -547.599 Base-Backbone interact. energy: -3.140 local terms energy: -654.637302 where: bonds (distance) C4'-P energy: -131.495 bonds (distance) P-C4' energy: -137.123 flat angles C4'-P-C4' energy: -135.395 flat angles P-C4'-P energy: -102.842 tors. eta vs tors. theta energy: -147.782 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1894.101076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.002581 (E_RNA) where: Base-Base interactions energy: -1240.458 where: short stacking energy: -554.574 Base-Backbone interact. energy: -4.883 local terms energy: -663.661459 where: bonds (distance) C4'-P energy: -135.120 bonds (distance) P-C4' energy: -131.205 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -89.159 tors. eta vs tors. theta energy: -163.579 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1755.274593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.274593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.300364 (E_RNA) where: Base-Base interactions energy: -1183.635 where: short stacking energy: -516.866 Base-Backbone interact. energy: -2.507 local terms energy: -580.158332 where: bonds (distance) C4'-P energy: -118.273 bonds (distance) P-C4' energy: -116.840 flat angles C4'-P-C4' energy: -122.112 flat angles P-C4'-P energy: -88.723 tors. eta vs tors. theta energy: -134.211 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1688.024685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.024685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.921012 (E_RNA) where: Base-Base interactions energy: -1101.423 where: short stacking energy: -482.431 Base-Backbone interact. energy: -0.538 local terms energy: -589.960575 where: bonds (distance) C4'-P energy: -124.199 bonds (distance) P-C4' energy: -137.085 flat angles C4'-P-C4' energy: -128.781 flat angles P-C4'-P energy: -70.964 tors. eta vs tors. theta energy: -128.931 Dist. restrs. and SS energy: 3.896 (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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1609.565339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.565339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.017436 (E_RNA) where: Base-Base interactions energy: -1083.846 where: short stacking energy: -468.522 Base-Backbone interact. energy: 3.657 local terms energy: -554.829050 where: bonds (distance) C4'-P energy: -101.935 bonds (distance) P-C4' energy: -118.150 flat angles C4'-P-C4' energy: -137.984 flat angles P-C4'-P energy: -77.852 tors. eta vs tors. theta energy: -118.907 Dist. restrs. and SS energy: 25.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1328.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.422550 (E_RNA) where: Base-Base interactions energy: -851.024 where: short stacking energy: -402.276 Base-Backbone interact. energy: 4.220 local terms energy: -501.618690 where: bonds (distance) C4'-P energy: -99.639 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -127.907 flat angles P-C4'-P energy: -62.911 tors. eta vs tors. theta energy: -92.713 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1319.076200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.160154 (E_RNA) where: Base-Base interactions energy: -862.878 where: short stacking energy: -366.717 Base-Backbone interact. energy: 1.693 local terms energy: -469.975835 where: bonds (distance) C4'-P energy: -109.343 bonds (distance) P-C4' energy: -119.956 flat angles C4'-P-C4' energy: -99.257 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 12.084 (S_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: 43 Temperature: 1.350000 Total energy: -1227.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.587289 (E_RNA) where: Base-Base interactions energy: -829.949 where: short stacking energy: -358.179 Base-Backbone interact. energy: -1.467 local terms energy: -411.171210 where: bonds (distance) C4'-P energy: -82.496 bonds (distance) P-C4' energy: -117.807 flat angles C4'-P-C4' energy: -104.995 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2206.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.716498 (E_RNA) where: Base-Base interactions energy: -1480.421 where: short stacking energy: -712.313 Base-Backbone interact. energy: -4.919 local terms energy: -728.376175 where: bonds (distance) C4'-P energy: -123.443 bonds (distance) P-C4' energy: -139.363 flat angles C4'-P-C4' energy: -155.171 flat angles P-C4'-P energy: -111.009 tors. eta vs tors. theta energy: -199.391 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2101.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.265195 (E_RNA) where: Base-Base interactions energy: -1422.731 where: short stacking energy: -596.113 Base-Backbone interact. energy: -2.705 local terms energy: -687.829236 where: bonds (distance) C4'-P energy: -121.416 bonds (distance) P-C4' energy: -143.063 flat angles C4'-P-C4' energy: -143.470 flat angles P-C4'-P energy: -102.744 tors. eta vs tors. theta energy: -177.137 Dist. restrs. and SS energy: 11.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1960.246411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.246411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.001263 (E_RNA) where: Base-Base interactions energy: -1304.128 where: short stacking energy: -566.743 Base-Backbone interact. energy: -3.768 local terms energy: -654.105740 where: bonds (distance) C4'-P energy: -101.479 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -152.594 flat angles P-C4'-P energy: -99.106 tors. eta vs tors. theta energy: -166.039 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1858.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.491112 (E_RNA) where: Base-Base interactions energy: -1223.978 where: short stacking energy: -526.375 Base-Backbone interact. energy: 2.768 local terms energy: -649.281283 where: bonds (distance) C4'-P energy: -132.068 bonds (distance) P-C4' energy: -137.527 flat angles C4'-P-C4' energy: -139.240 flat angles P-C4'-P energy: -92.092 tors. eta vs tors. theta energy: -148.354 Dist. restrs. and SS energy: 12.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1782.152500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.152500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.235096 (E_RNA) where: Base-Base interactions energy: -1176.631 where: short stacking energy: -545.225 Base-Backbone interact. energy: -3.424 local terms energy: -613.179492 where: bonds (distance) C4'-P energy: -107.138 bonds (distance) P-C4' energy: -137.774 flat angles C4'-P-C4' energy: -142.528 flat angles P-C4'-P energy: -73.337 tors. eta vs tors. theta energy: -152.402 Dist. restrs. and SS energy: 11.083 (S_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: 44 Temperature: 1.150000 Total energy: -1686.951695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.951695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.467841 (E_RNA) where: Base-Base interactions energy: -1070.761 where: short stacking energy: -488.737 Base-Backbone interact. energy: 2.978 local terms energy: -622.684738 where: bonds (distance) C4'-P energy: -128.446 bonds (distance) P-C4' energy: -145.954 flat angles C4'-P-C4' energy: -141.114 flat angles P-C4'-P energy: -67.312 tors. eta vs tors. theta energy: -139.858 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1589.475496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.475496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.028788 (E_RNA) where: Base-Base interactions energy: -1053.634 where: short stacking energy: -444.393 Base-Backbone interact. energy: -3.279 local terms energy: -559.115251 where: bonds (distance) C4'-P energy: -101.785 bonds (distance) P-C4' energy: -121.904 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -111.658 Dist. restrs. and SS energy: 26.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1390.743850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.743850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.286931 (E_RNA) where: Base-Base interactions energy: -859.113 where: short stacking energy: -382.532 Base-Backbone interact. energy: -2.473 local terms energy: -552.701606 where: bonds (distance) C4'-P energy: -112.100 bonds (distance) P-C4' energy: -134.558 flat angles C4'-P-C4' energy: -137.163 flat angles P-C4'-P energy: -76.045 tors. eta vs tors. theta energy: -92.836 Dist. restrs. and SS energy: 23.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1268.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.679790 (E_RNA) where: Base-Base interactions energy: -831.447 where: short stacking energy: -357.175 Base-Backbone interact. energy: 6.971 local terms energy: -466.203902 where: bonds (distance) C4'-P energy: -112.928 bonds (distance) P-C4' energy: -103.918 flat angles C4'-P-C4' energy: -111.952 flat angles P-C4'-P energy: -71.300 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 21.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1227.066568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.066568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.977882 (E_RNA) where: Base-Base interactions energy: -768.570 where: short stacking energy: -332.144 Base-Backbone interact. energy: -1.765 local terms energy: -474.643079 where: bonds (distance) C4'-P energy: -106.278 bonds (distance) P-C4' energy: -116.076 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2200.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.310654 (E_RNA) where: Base-Base interactions energy: -1458.826 where: short stacking energy: -667.709 Base-Backbone interact. energy: -4.068 local terms energy: -743.416584 where: bonds (distance) C4'-P energy: -135.512 bonds (distance) P-C4' energy: -153.093 flat angles C4'-P-C4' energy: -150.700 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -197.311 Dist. restrs. and SS energy: 5.882 (S_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: 45 Temperature: 0.950000 Total energy: -2098.823643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.823643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.317255 (E_RNA) where: Base-Base interactions energy: -1407.744 where: short stacking energy: -579.108 Base-Backbone interact. energy: -3.496 local terms energy: -699.077954 where: bonds (distance) C4'-P energy: -127.212 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -150.751 flat angles P-C4'-P energy: -112.914 tors. eta vs tors. theta energy: -172.544 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1996.607084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.607084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.710771 (E_RNA) where: Base-Base interactions energy: -1312.205 where: short stacking energy: -584.202 Base-Backbone interact. energy: -6.908 local terms energy: -679.598069 where: bonds (distance) C4'-P energy: -132.348 bonds (distance) P-C4' energy: -137.935 flat angles C4'-P-C4' energy: -143.075 flat angles P-C4'-P energy: -98.429 tors. eta vs tors. theta energy: -167.812 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1884.556915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.556915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.500438 (E_RNA) where: Base-Base interactions energy: -1254.775 where: short stacking energy: -546.569 Base-Backbone interact. energy: 1.848 local terms energy: -644.574266 where: bonds (distance) C4'-P energy: -127.998 bonds (distance) P-C4' energy: -114.188 flat angles C4'-P-C4' energy: -143.925 flat angles P-C4'-P energy: -106.680 tors. eta vs tors. theta energy: -151.783 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1769.651233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.651233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.562991 (E_RNA) where: Base-Base interactions energy: -1169.350 where: short stacking energy: -514.407 Base-Backbone interact. energy: -2.234 local terms energy: -608.979002 where: bonds (distance) C4'-P energy: -107.928 bonds (distance) P-C4' energy: -125.977 flat angles C4'-P-C4' energy: -141.346 flat angles P-C4'-P energy: -91.555 tors. eta vs tors. theta energy: -142.173 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1725.942086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.942086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.237204 (E_RNA) where: Base-Base interactions energy: -1138.016 where: short stacking energy: -507.977 Base-Backbone interact. energy: 1.084 local terms energy: -592.304924 where: bonds (distance) C4'-P energy: -104.701 bonds (distance) P-C4' energy: -126.719 flat angles C4'-P-C4' energy: -143.688 flat angles P-C4'-P energy: -77.216 tors. eta vs tors. theta energy: -139.981 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1579.561939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.561939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.581289 (E_RNA) where: Base-Base interactions energy: -1063.965 where: short stacking energy: -466.719 Base-Backbone interact. energy: 2.907 local terms energy: -546.522643 where: bonds (distance) C4'-P energy: -124.793 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -58.193 tors. eta vs tors. theta energy: -117.250 Dist. restrs. and SS energy: 28.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1403.770997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.770997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.853718 (E_RNA) where: Base-Base interactions energy: -900.081 where: short stacking energy: -411.561 Base-Backbone interact. energy: -1.333 local terms energy: -517.440289 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -115.175 flat angles C4'-P-C4' energy: -109.209 flat angles P-C4'-P energy: -70.100 tors. eta vs tors. theta energy: -104.374 Dist. restrs. and SS energy: 15.083 (S_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: 45 Temperature: 1.300000 Total energy: -1314.566926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.270257 (E_RNA) where: Base-Base interactions energy: -827.072 where: short stacking energy: -348.087 Base-Backbone interact. energy: -0.159 local terms energy: -495.038859 where: bonds (distance) C4'-P energy: -125.297 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -113.987 flat angles P-C4'-P energy: -79.255 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1221.767908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.767908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.025495 (E_RNA) where: Base-Base interactions energy: -814.414 where: short stacking energy: -342.535 Base-Backbone interact. energy: 9.045 local terms energy: -424.656666 where: bonds (distance) C4'-P energy: -100.400 bonds (distance) P-C4' energy: -102.108 flat angles C4'-P-C4' energy: -107.542 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2220.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.670243 (E_RNA) where: Base-Base interactions energy: -1466.942 where: short stacking energy: -678.128 Base-Backbone interact. energy: -2.624 local terms energy: -758.104157 where: bonds (distance) C4'-P energy: -133.439 bonds (distance) P-C4' energy: -140.037 flat angles C4'-P-C4' energy: -160.961 flat angles P-C4'-P energy: -118.413 tors. eta vs tors. theta energy: -205.254 Dist. restrs. and SS energy: 7.103 (S_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: 46 Temperature: 0.950000 Total energy: -2116.708968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.708968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.455369 (E_RNA) where: Base-Base interactions energy: -1395.967 where: short stacking energy: -626.947 Base-Backbone interact. energy: -3.474 local terms energy: -730.014225 where: bonds (distance) C4'-P energy: -136.027 bonds (distance) P-C4' energy: -135.435 flat angles C4'-P-C4' energy: -166.610 flat angles P-C4'-P energy: -107.843 tors. eta vs tors. theta energy: -184.100 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1992.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.606045 (E_RNA) where: Base-Base interactions energy: -1321.193 where: short stacking energy: -579.670 Base-Backbone interact. energy: -3.644 local terms energy: -668.769749 where: bonds (distance) C4'-P energy: -138.914 bonds (distance) P-C4' energy: -129.917 flat angles C4'-P-C4' energy: -145.369 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -167.267 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1880.626474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.626474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.063997 (E_RNA) where: Base-Base interactions energy: -1270.699 where: short stacking energy: -561.833 Base-Backbone interact. energy: 0.270 local terms energy: -620.635188 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -133.556 flat angles C4'-P-C4' energy: -148.333 flat angles P-C4'-P energy: -81.278 tors. eta vs tors. theta energy: -158.455 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1823.921303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.921303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.322522 (E_RNA) where: Base-Base interactions energy: -1193.232 where: short stacking energy: -522.975 Base-Backbone interact. energy: -4.428 local terms energy: -636.663213 where: bonds (distance) C4'-P energy: -119.864 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -146.935 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -154.157 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1720.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.883163 (E_RNA) where: Base-Base interactions energy: -1155.902 where: short stacking energy: -489.988 Base-Backbone interact. energy: -2.043 local terms energy: -568.938540 where: bonds (distance) C4'-P energy: -106.442 bonds (distance) P-C4' energy: -123.721 flat angles C4'-P-C4' energy: -134.639 flat angles P-C4'-P energy: -72.102 tors. eta vs tors. theta energy: -132.035 Dist. restrs. and SS energy: 6.045 (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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1600.495511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.495511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.757670 (E_RNA) where: Base-Base interactions energy: -1075.904 where: short stacking energy: -461.270 Base-Backbone interact. energy: -2.795 local terms energy: -540.058875 where: bonds (distance) C4'-P energy: -118.879 bonds (distance) P-C4' energy: -127.516 flat angles C4'-P-C4' energy: -131.399 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: 18.262 (S_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: 46 Temperature: 1.250000 Total energy: -1398.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.872262 (E_RNA) where: Base-Base interactions energy: -906.883 where: short stacking energy: -409.135 Base-Backbone interact. energy: 2.158 local terms energy: -510.147522 where: bonds (distance) C4'-P energy: -116.605 bonds (distance) P-C4' energy: -87.055 flat angles C4'-P-C4' energy: -133.892 flat angles P-C4'-P energy: -71.139 tors. eta vs tors. theta energy: -101.457 Dist. restrs. and SS energy: 16.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1242.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.610932 (E_RNA) where: Base-Base interactions energy: -777.287 where: short stacking energy: -337.709 Base-Backbone interact. energy: 4.290 local terms energy: -481.614088 where: bonds (distance) C4'-P energy: -106.321 bonds (distance) P-C4' energy: -119.541 flat angles C4'-P-C4' energy: -121.414 flat angles P-C4'-P energy: -67.083 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 12.264 (S_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: 46 Temperature: 1.350000 Total energy: -1277.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.722127 (E_RNA) where: Base-Base interactions energy: -811.491 where: short stacking energy: -364.289 Base-Backbone interact. energy: -4.116 local terms energy: -467.114991 where: bonds (distance) C4'-P energy: -114.781 bonds (distance) P-C4' energy: -121.505 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2228.788965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.788965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.332560 (E_RNA) where: Base-Base interactions energy: -1464.201 where: short stacking energy: -678.723 Base-Backbone interact. energy: -4.600 local terms energy: -768.531565 where: bonds (distance) C4'-P energy: -150.852 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -160.469 flat angles P-C4'-P energy: -111.349 tors. eta vs tors. theta energy: -200.084 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2083.301348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.301348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.641442 (E_RNA) where: Base-Base interactions energy: -1407.397 where: short stacking energy: -594.495 Base-Backbone interact. energy: -4.580 local terms energy: -684.664356 where: bonds (distance) C4'-P energy: -131.008 bonds (distance) P-C4' energy: -130.933 flat angles C4'-P-C4' energy: -159.877 flat angles P-C4'-P energy: -86.635 tors. eta vs tors. theta energy: -176.212 Dist. restrs. and SS energy: 13.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1973.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.332877 (E_RNA) where: Base-Base interactions energy: -1302.058 where: short stacking energy: -589.093 Base-Backbone interact. energy: -1.128 local terms energy: -672.146996 where: bonds (distance) C4'-P energy: -135.677 bonds (distance) P-C4' energy: -119.157 flat angles C4'-P-C4' energy: -159.963 flat angles P-C4'-P energy: -95.763 tors. eta vs tors. theta energy: -161.586 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1855.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.799838 (E_RNA) where: Base-Base interactions energy: -1230.348 where: short stacking energy: -578.018 Base-Backbone interact. energy: -3.965 local terms energy: -637.486705 where: bonds (distance) C4'-P energy: -126.381 bonds (distance) P-C4' energy: -113.287 flat angles C4'-P-C4' energy: -140.123 flat angles P-C4'-P energy: -94.116 tors. eta vs tors. theta energy: -163.580 Dist. restrs. and SS energy: 16.061 (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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1753.019511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.019511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.558954 (E_RNA) where: Base-Base interactions energy: -1163.768 where: short stacking energy: -498.330 Base-Backbone interact. energy: -2.426 local terms energy: -603.365103 where: bonds (distance) C4'-P energy: -137.694 bonds (distance) P-C4' energy: -120.332 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -81.152 tors. eta vs tors. theta energy: -142.940 Dist. restrs. and SS energy: 16.539 (S_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: 47 Temperature: 1.150000 Total energy: -1762.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.407441 (E_RNA) where: Base-Base interactions energy: -1172.950 where: short stacking energy: -527.142 Base-Backbone interact. energy: -3.422 local terms energy: -599.035589 where: bonds (distance) C4'-P energy: -118.988 bonds (distance) P-C4' energy: -127.563 flat angles C4'-P-C4' energy: -131.209 flat angles P-C4'-P energy: -88.120 tors. eta vs tors. theta energy: -133.155 Dist. restrs. and SS energy: 13.201 (S_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: 47 Temperature: 1.200000 Total energy: -1574.999929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.999929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.091279 (E_RNA) where: Base-Base interactions energy: -1030.076 where: short stacking energy: -455.116 Base-Backbone interact. energy: -0.129 local terms energy: -559.886148 where: bonds (distance) C4'-P energy: -114.127 bonds (distance) P-C4' energy: -105.868 flat angles C4'-P-C4' energy: -139.169 flat angles P-C4'-P energy: -91.793 tors. eta vs tors. theta energy: -108.930 Dist. restrs. and SS energy: 15.091 (S_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: 47 Temperature: 1.250000 Total energy: -1396.072825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.072825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.268588 (E_RNA) where: Base-Base interactions energy: -902.704 where: short stacking energy: -408.114 Base-Backbone interact. energy: -1.546 local terms energy: -509.018609 where: bonds (distance) C4'-P energy: -86.061 bonds (distance) P-C4' energy: -113.311 flat angles C4'-P-C4' energy: -122.761 flat angles P-C4'-P energy: -82.246 tors. eta vs tors. theta energy: -104.640 Dist. restrs. and SS energy: 17.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1270.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.567963 (E_RNA) where: Base-Base interactions energy: -833.751 where: short stacking energy: -346.900 Base-Backbone interact. energy: -2.049 local terms energy: -449.767405 where: bonds (distance) C4'-P energy: -101.994 bonds (distance) P-C4' energy: -94.488 flat angles C4'-P-C4' energy: -98.965 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 15.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1257.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.876471 (E_RNA) where: Base-Base interactions energy: -802.082 where: short stacking energy: -312.997 Base-Backbone interact. energy: 0.574 local terms energy: -467.368239 where: bonds (distance) C4'-P energy: -101.504 bonds (distance) P-C4' energy: -120.762 flat angles C4'-P-C4' energy: -111.838 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2235.255663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.327000 (E_RNA) where: Base-Base interactions energy: -1492.821 where: short stacking energy: -689.118 Base-Backbone interact. energy: -1.961 local terms energy: -749.545579 where: bonds (distance) C4'-P energy: -129.960 bonds (distance) P-C4' energy: -150.678 flat angles C4'-P-C4' energy: -156.666 flat angles P-C4'-P energy: -111.794 tors. eta vs tors. theta energy: -200.448 Dist. restrs. and SS energy: 9.071 (S_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: 48 Temperature: 0.950000 Total energy: -2080.732269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.732269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.139751 (E_RNA) where: Base-Base interactions energy: -1391.849 where: short stacking energy: -606.190 Base-Backbone interact. energy: 1.407 local terms energy: -706.698127 where: bonds (distance) C4'-P energy: -134.107 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -157.834 flat angles P-C4'-P energy: -92.013 tors. eta vs tors. theta energy: -181.880 Dist. restrs. and SS energy: 16.407 (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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1996.647432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.647432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.048070 (E_RNA) where: Base-Base interactions energy: -1301.203 where: short stacking energy: -587.402 Base-Backbone interact. energy: -4.873 local terms energy: -692.971846 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -143.052 flat angles C4'-P-C4' energy: -154.422 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -171.545 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1890.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.913262 (E_RNA) where: Base-Base interactions energy: -1223.007 where: short stacking energy: -551.152 Base-Backbone interact. energy: -3.844 local terms energy: -675.063232 where: bonds (distance) C4'-P energy: -125.625 bonds (distance) P-C4' energy: -149.841 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -93.324 tors. eta vs tors. theta energy: -156.518 Dist. restrs. and SS energy: 11.039 (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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1817.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.815667 (E_RNA) where: Base-Base interactions energy: -1227.146 where: short stacking energy: -551.690 Base-Backbone interact. energy: 1.429 local terms energy: -603.097935 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -117.547 flat angles C4'-P-C4' energy: -135.376 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -144.901 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1672.978875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.978875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.089808 (E_RNA) where: Base-Base interactions energy: -1123.030 where: short stacking energy: -489.025 Base-Backbone interact. energy: -3.482 local terms energy: -568.578312 where: bonds (distance) C4'-P energy: -125.414 bonds (distance) P-C4' energy: -131.540 flat angles C4'-P-C4' energy: -125.779 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -111.851 Dist. restrs. and SS energy: 22.111 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1585.219638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.219638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.489144 (E_RNA) where: Base-Base interactions energy: -1040.457 where: short stacking energy: -433.056 Base-Backbone interact. energy: 1.696 local terms energy: -570.727955 where: bonds (distance) C4'-P energy: -103.133 bonds (distance) P-C4' energy: -125.349 flat angles C4'-P-C4' energy: -133.228 flat angles P-C4'-P energy: -93.583 tors. eta vs tors. theta energy: -115.435 Dist. restrs. and SS energy: 24.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1389.686358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.686358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.878705 (E_RNA) where: Base-Base interactions energy: -882.707 where: short stacking energy: -393.383 Base-Backbone interact. energy: 1.276 local terms energy: -522.447817 where: bonds (distance) C4'-P energy: -108.548 bonds (distance) P-C4' energy: -122.912 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: 14.192 (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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1341.837673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.837673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.036170 (E_RNA) where: Base-Base interactions energy: -871.156 where: short stacking energy: -364.637 Base-Backbone interact. energy: 4.496 local terms energy: -481.376086 where: bonds (distance) C4'-P energy: -109.763 bonds (distance) P-C4' energy: -121.704 flat angles C4'-P-C4' energy: -104.970 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1248.631918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.631918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.591947 (E_RNA) where: Base-Base interactions energy: -802.794 where: short stacking energy: -334.461 Base-Backbone interact. energy: -3.865 local terms energy: -448.933500 where: bonds (distance) C4'-P energy: -110.627 bonds (distance) P-C4' energy: -91.141 flat angles C4'-P-C4' energy: -111.807 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2231.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.162516 (E_RNA) where: Base-Base interactions energy: -1490.346 where: short stacking energy: -658.737 Base-Backbone interact. energy: -2.588 local terms energy: -747.228306 where: bonds (distance) C4'-P energy: -131.695 bonds (distance) P-C4' energy: -147.944 flat angles C4'-P-C4' energy: -149.352 flat angles P-C4'-P energy: -114.817 tors. eta vs tors. theta energy: -203.421 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2130.392099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.392099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.649330 (E_RNA) where: Base-Base interactions energy: -1454.686 where: short stacking energy: -646.477 Base-Backbone interact. energy: -6.339 local terms energy: -682.624986 where: bonds (distance) C4'-P energy: -125.417 bonds (distance) P-C4' energy: -128.130 flat angles C4'-P-C4' energy: -147.372 flat angles P-C4'-P energy: -95.624 tors. eta vs tors. theta energy: -186.083 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2020.377283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.377283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.484505 (E_RNA) where: Base-Base interactions energy: -1339.137 where: short stacking energy: -584.599 Base-Backbone interact. energy: 0.395 local terms energy: -682.742005 where: bonds (distance) C4'-P energy: -132.880 bonds (distance) P-C4' energy: -130.117 flat angles C4'-P-C4' energy: -136.153 flat angles P-C4'-P energy: -103.648 tors. eta vs tors. theta energy: -179.943 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1890.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.385351 (E_RNA) where: Base-Base interactions energy: -1278.103 where: short stacking energy: -547.545 Base-Backbone interact. energy: 1.993 local terms energy: -622.274942 where: bonds (distance) C4'-P energy: -108.526 bonds (distance) P-C4' energy: -130.933 flat angles C4'-P-C4' energy: -144.205 flat angles P-C4'-P energy: -87.593 tors. eta vs tors. theta energy: -151.017 Dist. restrs. and SS energy: 8.287 (S_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: 49 Temperature: 1.100000 Total energy: -1822.996215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.996215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.559235 (E_RNA) where: Base-Base interactions energy: -1202.516 where: short stacking energy: -531.164 Base-Backbone interact. energy: -1.481 local terms energy: -631.562273 where: bonds (distance) C4'-P energy: -118.189 bonds (distance) P-C4' energy: -125.666 flat angles C4'-P-C4' energy: -128.201 flat angles P-C4'-P energy: -97.272 tors. eta vs tors. theta energy: -162.233 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1715.193622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.193622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.726513 (E_RNA) where: Base-Base interactions energy: -1112.098 where: short stacking energy: -478.751 Base-Backbone interact. energy: 3.976 local terms energy: -620.605007 where: bonds (distance) C4'-P energy: -122.130 bonds (distance) P-C4' energy: -131.496 flat angles C4'-P-C4' energy: -135.516 flat angles P-C4'-P energy: -99.238 tors. eta vs tors. theta energy: -132.226 Dist. restrs. and SS energy: 13.533 (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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1598.891111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.891111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.404498 (E_RNA) where: Base-Base interactions energy: -1065.642 where: short stacking energy: -456.007 Base-Backbone interact. energy: -2.866 local terms energy: -545.896429 where: bonds (distance) C4'-P energy: -103.463 bonds (distance) P-C4' energy: -122.148 flat angles C4'-P-C4' energy: -142.186 flat angles P-C4'-P energy: -67.008 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: 15.513 (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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1447.056721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.056721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.840403 (E_RNA) where: Base-Base interactions energy: -962.449 where: short stacking energy: -421.761 Base-Backbone interact. energy: 7.073 local terms energy: -502.463760 where: bonds (distance) C4'-P energy: -107.190 bonds (distance) P-C4' energy: -129.311 flat angles C4'-P-C4' energy: -109.209 flat angles P-C4'-P energy: -60.335 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1284.315429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.315429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.362273 (E_RNA) where: Base-Base interactions energy: -815.416 where: short stacking energy: -358.408 Base-Backbone interact. energy: -1.603 local terms energy: -485.343143 where: bonds (distance) C4'-P energy: -107.855 bonds (distance) P-C4' energy: -116.560 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -67.735 tors. eta vs tors. theta energy: -83.075 Dist. restrs. and SS energy: 18.047 (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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1219.934137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.934137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.044884 (E_RNA) where: Base-Base interactions energy: -792.837 where: short stacking energy: -323.283 Base-Backbone interact. energy: 0.175 local terms energy: -441.382840 where: bonds (distance) C4'-P energy: -106.170 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -108.069 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2228.217786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.217786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.022045 (E_RNA) where: Base-Base interactions energy: -1498.607 where: short stacking energy: -659.505 Base-Backbone interact. energy: -3.242 local terms energy: -735.173552 where: bonds (distance) C4'-P energy: -127.086 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -153.116 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -208.890 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2139.760498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.760498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.713717 (E_RNA) where: Base-Base interactions energy: -1424.327 where: short stacking energy: -617.921 Base-Backbone interact. energy: -4.238 local terms energy: -721.148592 where: bonds (distance) C4'-P energy: -148.335 bonds (distance) P-C4' energy: -135.798 flat angles C4'-P-C4' energy: -144.115 flat angles P-C4'-P energy: -106.718 tors. eta vs tors. theta energy: -186.181 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2055.629535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.629535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.328505 (E_RNA) where: Base-Base interactions energy: -1362.810 where: short stacking energy: -589.710 Base-Backbone interact. energy: 0.949 local terms energy: -695.467189 where: bonds (distance) C4'-P energy: -122.447 bonds (distance) P-C4' energy: -133.625 flat angles C4'-P-C4' energy: -156.562 flat angles P-C4'-P energy: -103.356 tors. eta vs tors. theta energy: -179.478 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1893.334268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.334268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.802573 (E_RNA) where: Base-Base interactions energy: -1269.129 where: short stacking energy: -523.757 Base-Backbone interact. energy: 0.906 local terms energy: -630.579830 where: bonds (distance) C4'-P energy: -129.515 bonds (distance) P-C4' energy: -144.496 flat angles C4'-P-C4' energy: -138.706 flat angles P-C4'-P energy: -78.922 tors. eta vs tors. theta energy: -138.941 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1805.337967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.337967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.551309 (E_RNA) where: Base-Base interactions energy: -1207.859 where: short stacking energy: -531.428 Base-Backbone interact. energy: -4.100 local terms energy: -604.592724 where: bonds (distance) C4'-P energy: -126.743 bonds (distance) P-C4' energy: -116.842 flat angles C4'-P-C4' energy: -146.038 flat angles P-C4'-P energy: -74.152 tors. eta vs tors. theta energy: -140.818 Dist. restrs. and SS energy: 11.213 (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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1771.365964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.365964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.945951 (E_RNA) where: Base-Base interactions energy: -1166.659 where: short stacking energy: -505.777 Base-Backbone interact. energy: -0.143 local terms energy: -622.144220 where: bonds (distance) C4'-P energy: -116.434 bonds (distance) P-C4' energy: -129.645 flat angles C4'-P-C4' energy: -144.948 flat angles P-C4'-P energy: -87.018 tors. eta vs tors. theta energy: -144.099 Dist. restrs. and SS energy: 17.580 (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: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1574.171670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.171670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.028964 (E_RNA) where: Base-Base interactions energy: -1053.966 where: short stacking energy: -422.835 Base-Backbone interact. energy: -2.607 local terms energy: -530.456406 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -106.999 flat angles C4'-P-C4' energy: -136.442 flat angles P-C4'-P energy: -78.165 tors. eta vs tors. theta energy: -92.411 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1491.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.175398 (E_RNA) where: Base-Base interactions energy: -959.282 where: short stacking energy: -407.491 Base-Backbone interact. energy: -1.452 local terms energy: -543.441294 where: bonds (distance) C4'-P energy: -108.543 bonds (distance) P-C4' energy: -126.265 flat angles C4'-P-C4' energy: -120.355 flat angles P-C4'-P energy: -71.349 tors. eta vs tors. theta energy: -116.931 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1342.310611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.310611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.738843 (E_RNA) where: Base-Base interactions energy: -865.655 where: short stacking energy: -362.824 Base-Backbone interact. energy: 2.161 local terms energy: -489.244552 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -106.418 flat angles C4'-P-C4' energy: -106.978 flat angles P-C4'-P energy: -76.901 tors. eta vs tors. theta energy: -91.430 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1266.629993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.629993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.623094 (E_RNA) where: Base-Base interactions energy: -830.823 where: short stacking energy: -358.652 Base-Backbone interact. energy: 3.509 local terms energy: -445.308236 where: bonds (distance) C4'-P energy: -95.862 bonds (distance) P-C4' energy: -120.896 flat angles C4'-P-C4' energy: -110.001 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2209.455797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.455797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.865268 (E_RNA) where: Base-Base interactions energy: -1481.139 where: short stacking energy: -688.120 Base-Backbone interact. energy: -3.099 local terms energy: -734.627383 where: bonds (distance) C4'-P energy: -148.416 bonds (distance) P-C4' energy: -133.031 flat angles C4'-P-C4' energy: -161.153 flat angles P-C4'-P energy: -105.505 tors. eta vs tors. theta energy: -186.522 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2113.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.512796 (E_RNA) where: Base-Base interactions energy: -1400.028 where: short stacking energy: -604.549 Base-Backbone interact. energy: -2.091 local terms energy: -721.393228 where: bonds (distance) C4'-P energy: -139.243 bonds (distance) P-C4' energy: -149.471 flat angles C4'-P-C4' energy: -150.358 flat angles P-C4'-P energy: -105.734 tors. eta vs tors. theta energy: -176.587 Dist. restrs. and SS energy: 9.979 (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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2065.543724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.543724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.075177 (E_RNA) where: Base-Base interactions energy: -1336.632 where: short stacking energy: -584.303 Base-Backbone interact. energy: -3.105 local terms energy: -727.338524 where: bonds (distance) C4'-P energy: -135.799 bonds (distance) P-C4' energy: -153.512 flat angles C4'-P-C4' energy: -158.341 flat angles P-C4'-P energy: -100.548 tors. eta vs tors. theta energy: -179.139 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1883.631159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.631159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.183860 (E_RNA) where: Base-Base interactions energy: -1234.046 where: short stacking energy: -541.101 Base-Backbone interact. energy: -2.219 local terms energy: -652.919024 where: bonds (distance) C4'-P energy: -131.122 bonds (distance) P-C4' energy: -124.502 flat angles C4'-P-C4' energy: -137.685 flat angles P-C4'-P energy: -98.518 tors. eta vs tors. theta energy: -161.091 Dist. restrs. and SS energy: 5.553 (S_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: 51 Temperature: 1.100000 Total energy: -1779.108715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.108715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.616950 (E_RNA) where: Base-Base interactions energy: -1188.003 where: short stacking energy: -523.936 Base-Backbone interact. energy: 0.751 local terms energy: -602.364863 where: bonds (distance) C4'-P energy: -105.755 bonds (distance) P-C4' energy: -98.036 flat angles C4'-P-C4' energy: -144.050 flat angles P-C4'-P energy: -96.332 tors. eta vs tors. theta energy: -158.192 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1730.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.301944 (E_RNA) where: Base-Base interactions energy: -1161.007 where: short stacking energy: -499.928 Base-Backbone interact. energy: -0.252 local terms energy: -588.043010 where: bonds (distance) C4'-P energy: -118.558 bonds (distance) P-C4' energy: -105.339 flat angles C4'-P-C4' energy: -134.478 flat angles P-C4'-P energy: -84.760 tors. eta vs tors. theta energy: -144.909 Dist. restrs. and SS energy: 18.452 (S_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: -1563.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.613596 (E_RNA) where: Base-Base interactions energy: -1019.165 where: short stacking energy: -462.761 Base-Backbone interact. energy: 0.990 local terms energy: -563.438385 where: bonds (distance) C4'-P energy: -101.177 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -78.302 tors. eta vs tors. theta energy: -125.678 Dist. restrs. and SS energy: 17.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1383.503514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.503514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.390507 (E_RNA) where: Base-Base interactions energy: -881.361 where: short stacking energy: -357.196 Base-Backbone interact. energy: -2.318 local terms energy: -515.711378 where: bonds (distance) C4'-P energy: -125.599 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -110.488 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -85.898 Dist. restrs. and SS energy: 15.887 (S_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: 51 Temperature: 1.300000 Total energy: -1331.847424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.847424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.323120 (E_RNA) where: Base-Base interactions energy: -854.982 where: short stacking energy: -372.123 Base-Backbone interact. energy: -1.430 local terms energy: -484.911023 where: bonds (distance) C4'-P energy: -95.478 bonds (distance) P-C4' energy: -121.233 flat angles C4'-P-C4' energy: -107.631 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: 9.476 (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: 51 Temperature: 1.350000 Total energy: -1277.271128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.271128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.449152 (E_RNA) where: Base-Base interactions energy: -842.695 where: short stacking energy: -360.182 Base-Backbone interact. energy: 2.602 local terms energy: -446.355840 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -103.844 flat angles C4'-P-C4' energy: -100.028 flat angles P-C4'-P energy: -75.334 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2247.991130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.991130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.412394 (E_RNA) where: Base-Base interactions energy: -1488.383 where: short stacking energy: -692.670 Base-Backbone interact. energy: -6.249 local terms energy: -760.780508 where: bonds (distance) C4'-P energy: -143.107 bonds (distance) P-C4' energy: -136.836 flat angles C4'-P-C4' energy: -159.654 flat angles P-C4'-P energy: -112.177 tors. eta vs tors. theta energy: -209.007 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2056.457648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.457648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.582068 (E_RNA) where: Base-Base interactions energy: -1363.935 where: short stacking energy: -593.882 Base-Backbone interact. energy: 2.377 local terms energy: -706.023181 where: bonds (distance) C4'-P energy: -137.933 bonds (distance) P-C4' energy: -133.269 flat angles C4'-P-C4' energy: -148.519 flat angles P-C4'-P energy: -103.340 tors. eta vs tors. theta energy: -182.962 Dist. restrs. and SS energy: 11.124 (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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2062.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.726181 (E_RNA) where: Base-Base interactions energy: -1387.881 where: short stacking energy: -579.147 Base-Backbone interact. energy: 1.680 local terms energy: -677.524393 where: bonds (distance) C4'-P energy: -135.977 bonds (distance) P-C4' energy: -138.115 flat angles C4'-P-C4' energy: -136.653 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -172.049 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1886.166512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.166512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.694884 (E_RNA) where: Base-Base interactions energy: -1250.425 where: short stacking energy: -546.999 Base-Backbone interact. energy: -2.612 local terms energy: -643.658093 where: bonds (distance) C4'-P energy: -127.539 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -146.185 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -151.469 Dist. restrs. and SS energy: 10.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1832.280524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.280524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.401830 (E_RNA) where: Base-Base interactions energy: -1210.119 where: short stacking energy: -545.279 Base-Backbone interact. energy: -1.313 local terms energy: -633.969814 where: bonds (distance) C4'-P energy: -126.292 bonds (distance) P-C4' energy: -119.691 flat angles C4'-P-C4' energy: -143.445 flat angles P-C4'-P energy: -86.551 tors. eta vs tors. theta energy: -157.990 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1649.500687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.500687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.303480 (E_RNA) where: Base-Base interactions energy: -1113.743 where: short stacking energy: -447.634 Base-Backbone interact. energy: -0.279 local terms energy: -553.281138 where: bonds (distance) C4'-P energy: -110.243 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -136.559 flat angles P-C4'-P energy: -69.318 tors. eta vs tors. theta energy: -119.068 Dist. restrs. and SS energy: 17.803 (S_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: -1575.303047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.303047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.998207 (E_RNA) where: Base-Base interactions energy: -1002.831 where: short stacking energy: -447.326 Base-Backbone interact. energy: 0.197 local terms energy: -587.363665 where: bonds (distance) C4'-P energy: -123.426 bonds (distance) P-C4' energy: -127.780 flat angles C4'-P-C4' energy: -129.144 flat angles P-C4'-P energy: -87.418 tors. eta vs tors. theta energy: -119.596 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1356.588139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.588139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.462809 (E_RNA) where: Base-Base interactions energy: -874.381 where: short stacking energy: -355.644 Base-Backbone interact. energy: 4.486 local terms energy: -494.567893 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -136.699 flat angles C4'-P-C4' energy: -114.231 flat angles P-C4'-P energy: -60.062 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: 7.875 (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: 52 Temperature: 1.300000 Total energy: -1323.354827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.354827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.560340 (E_RNA) where: Base-Base interactions energy: -811.696 where: short stacking energy: -340.187 Base-Backbone interact. energy: -1.404 local terms energy: -528.460577 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -133.294 flat angles C4'-P-C4' energy: -111.429 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 18.206 (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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1278.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.087853 (E_RNA) where: Base-Base interactions energy: -822.657 where: short stacking energy: -341.737 Base-Backbone interact. energy: 0.692 local terms energy: -470.123335 where: bonds (distance) C4'-P energy: -96.888 bonds (distance) P-C4' energy: -118.953 flat angles C4'-P-C4' energy: -131.236 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 13.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2248.149975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.149975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.816716 (E_RNA) where: Base-Base interactions energy: -1520.879 where: short stacking energy: -669.581 Base-Backbone interact. energy: -0.295 local terms energy: -736.642407 where: bonds (distance) C4'-P energy: -128.020 bonds (distance) P-C4' energy: -141.835 flat angles C4'-P-C4' energy: -155.332 flat angles P-C4'-P energy: -98.491 tors. eta vs tors. theta energy: -212.964 Dist. restrs. and SS energy: 9.667 (S_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: 53 Temperature: 0.950000 Total energy: -2108.350912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.350912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.131972 (E_RNA) where: Base-Base interactions energy: -1411.887 where: short stacking energy: -636.374 Base-Backbone interact. energy: -3.148 local terms energy: -706.097049 where: bonds (distance) C4'-P energy: -136.290 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -149.893 flat angles P-C4'-P energy: -101.743 tors. eta vs tors. theta energy: -179.334 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2116.525912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.525912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.982040 (E_RNA) where: Base-Base interactions energy: -1438.517 where: short stacking energy: -626.770 Base-Backbone interact. energy: -0.918 local terms energy: -678.546687 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -139.790 flat angles C4'-P-C4' energy: -160.657 flat angles P-C4'-P energy: -94.419 tors. eta vs tors. theta energy: -173.772 Dist. restrs. and SS energy: 1.456 (S_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: 53 Temperature: 1.050000 Total energy: -1882.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.919855 (E_RNA) where: Base-Base interactions energy: -1280.936 where: short stacking energy: -552.115 Base-Backbone interact. energy: -2.184 local terms energy: -606.800561 where: bonds (distance) C4'-P energy: -110.627 bonds (distance) P-C4' energy: -122.483 flat angles C4'-P-C4' energy: -131.595 flat angles P-C4'-P energy: -88.204 tors. eta vs tors. theta energy: -153.892 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1804.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.742847 (E_RNA) where: Base-Base interactions energy: -1225.217 where: short stacking energy: -511.688 Base-Backbone interact. energy: 2.757 local terms energy: -594.281995 where: bonds (distance) C4'-P energy: -111.807 bonds (distance) P-C4' energy: -124.594 flat angles C4'-P-C4' energy: -125.877 flat angles P-C4'-P energy: -83.169 tors. eta vs tors. theta energy: -148.835 Dist. restrs. and SS energy: 11.796 (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: 53 Temperature: 1.150000 Total energy: -1683.401837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.401837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.646206 (E_RNA) where: Base-Base interactions energy: -1115.068 where: short stacking energy: -464.355 Base-Backbone interact. energy: -4.853 local terms energy: -577.724940 where: bonds (distance) C4'-P energy: -109.788 bonds (distance) P-C4' energy: -125.273 flat angles C4'-P-C4' energy: -136.584 flat angles P-C4'-P energy: -81.849 tors. eta vs tors. theta energy: -124.232 Dist. restrs. and SS energy: 14.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1561.341311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.341311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.726044 (E_RNA) where: Base-Base interactions energy: -1039.661 where: short stacking energy: -448.341 Base-Backbone interact. energy: -3.961 local terms energy: -538.104375 where: bonds (distance) C4'-P energy: -110.433 bonds (distance) P-C4' energy: -123.688 flat angles C4'-P-C4' energy: -112.930 flat angles P-C4'-P energy: -72.346 tors. eta vs tors. theta energy: -118.708 Dist. restrs. and SS energy: 20.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1352.252566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.252566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.240417 (E_RNA) where: Base-Base interactions energy: -868.233 where: short stacking energy: -348.296 Base-Backbone interact. energy: 4.409 local terms energy: -500.415911 where: bonds (distance) C4'-P energy: -105.435 bonds (distance) P-C4' energy: -130.464 flat angles C4'-P-C4' energy: -120.886 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1352.029921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.029921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.933487 (E_RNA) where: Base-Base interactions energy: -870.692 where: short stacking energy: -344.004 Base-Backbone interact. energy: 3.036 local terms energy: -492.277549 where: bonds (distance) C4'-P energy: -95.108 bonds (distance) P-C4' energy: -125.113 flat angles C4'-P-C4' energy: -114.471 flat angles P-C4'-P energy: -82.736 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1299.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.193065 (E_RNA) where: Base-Base interactions energy: -847.158 where: short stacking energy: -385.316 Base-Backbone interact. energy: 0.045 local terms energy: -473.080210 where: bonds (distance) C4'-P energy: -100.962 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -119.005 flat angles P-C4'-P energy: -61.094 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: 20.764 (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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2295.036948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.036948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.670494 (E_RNA) where: Base-Base interactions energy: -1562.963 where: short stacking energy: -732.201 Base-Backbone interact. energy: -1.695 local terms energy: -741.012848 where: bonds (distance) C4'-P energy: -137.523 bonds (distance) P-C4' energy: -127.693 flat angles C4'-P-C4' energy: -159.133 flat angles P-C4'-P energy: -95.455 tors. eta vs tors. theta energy: -221.209 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2093.137483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.137483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.745847 (E_RNA) where: Base-Base interactions energy: -1407.812 where: short stacking energy: -598.100 Base-Backbone interact. energy: -2.065 local terms energy: -693.869156 where: bonds (distance) C4'-P energy: -134.670 bonds (distance) P-C4' energy: -137.204 flat angles C4'-P-C4' energy: -154.725 flat angles P-C4'-P energy: -89.993 tors. eta vs tors. theta energy: -177.278 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. 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: -2149.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.068698 (E_RNA) where: Base-Base interactions energy: -1448.605 where: short stacking energy: -618.183 Base-Backbone interact. energy: -1.314 local terms energy: -700.150528 where: bonds (distance) C4'-P energy: -133.568 bonds (distance) P-C4' energy: -145.468 flat angles C4'-P-C4' energy: -143.280 flat angles P-C4'-P energy: -96.092 tors. eta vs tors. theta energy: -181.742 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1890.034280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.811874 (E_RNA) where: Base-Base interactions energy: -1261.491 where: short stacking energy: -561.225 Base-Backbone interact. energy: 0.138 local terms energy: -636.459550 where: bonds (distance) C4'-P energy: -130.342 bonds (distance) P-C4' energy: -127.413 flat angles C4'-P-C4' energy: -119.794 flat angles P-C4'-P energy: -100.266 tors. eta vs tors. theta energy: -158.645 Dist. restrs. and SS energy: 7.778 (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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1813.634525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.634525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.832556 (E_RNA) where: Base-Base interactions energy: -1232.363 where: short stacking energy: -519.243 Base-Backbone interact. energy: -2.800 local terms energy: -592.670287 where: bonds (distance) C4'-P energy: -139.598 bonds (distance) P-C4' energy: -109.402 flat angles C4'-P-C4' energy: -128.532 flat angles P-C4'-P energy: -74.530 tors. eta vs tors. theta energy: -140.609 Dist. restrs. and SS energy: 14.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1701.625786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.625786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.633715 (E_RNA) where: Base-Base interactions energy: -1150.846 where: short stacking energy: -490.764 Base-Backbone interact. energy: 7.907 local terms energy: -569.694234 where: bonds (distance) C4'-P energy: -104.353 bonds (distance) P-C4' energy: -115.955 flat angles C4'-P-C4' energy: -134.327 flat angles P-C4'-P energy: -87.530 tors. eta vs tors. theta energy: -127.530 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1517.647640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.647640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.512052 (E_RNA) where: Base-Base interactions energy: -981.063 where: short stacking energy: -402.979 Base-Backbone interact. energy: -4.360 local terms energy: -552.089621 where: bonds (distance) C4'-P energy: -97.767 bonds (distance) P-C4' energy: -134.122 flat angles C4'-P-C4' energy: -125.134 flat angles P-C4'-P energy: -88.400 tors. eta vs tors. theta energy: -106.666 Dist. restrs. and SS energy: 19.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1336.441943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.441943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.369182 (E_RNA) where: Base-Base interactions energy: -853.194 where: short stacking energy: -334.918 Base-Backbone interact. energy: -2.127 local terms energy: -499.047696 where: bonds (distance) C4'-P energy: -119.116 bonds (distance) P-C4' energy: -101.362 flat angles C4'-P-C4' energy: -107.189 flat angles P-C4'-P energy: -84.680 tors. eta vs tors. theta energy: -86.701 Dist. restrs. and SS energy: 17.927 (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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1344.335937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.335937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.539388 (E_RNA) where: Base-Base interactions energy: -850.996 where: short stacking energy: -353.751 Base-Backbone interact. energy: -0.760 local terms energy: -499.782962 where: bonds (distance) C4'-P energy: -112.737 bonds (distance) P-C4' energy: -125.091 flat angles C4'-P-C4' energy: -99.815 flat angles P-C4'-P energy: -83.378 tors. eta vs tors. theta energy: -78.762 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1192.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.253506 (E_RNA) where: Base-Base interactions energy: -782.102 where: short stacking energy: -316.142 Base-Backbone interact. energy: -0.128 local terms energy: -429.022858 where: bonds (distance) C4'-P energy: -98.058 bonds (distance) P-C4' energy: -115.933 flat angles C4'-P-C4' energy: -97.876 flat angles P-C4'-P energy: -69.221 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 19.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2299.924226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.924226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.352637 (E_RNA) where: Base-Base interactions energy: -1568.192 where: short stacking energy: -725.143 Base-Backbone interact. energy: -0.136 local terms energy: -742.024726 where: bonds (distance) C4'-P energy: -122.497 bonds (distance) P-C4' energy: -132.582 flat angles C4'-P-C4' energy: -156.611 flat angles P-C4'-P energy: -108.402 tors. eta vs tors. theta energy: -221.932 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2175.164346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.164346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.235058 (E_RNA) where: Base-Base interactions energy: -1435.900 where: short stacking energy: -601.849 Base-Backbone interact. energy: -5.613 local terms energy: -735.721638 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -143.711 flat angles C4'-P-C4' energy: -153.386 flat angles P-C4'-P energy: -112.332 tors. eta vs tors. theta energy: -186.435 Dist. restrs. and SS energy: 2.071 (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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2049.072583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.072583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.121641 (E_RNA) where: Base-Base interactions energy: -1384.308 where: short stacking energy: -612.839 Base-Backbone interact. energy: -1.158 local terms energy: -675.656064 where: bonds (distance) C4'-P energy: -135.692 bonds (distance) P-C4' energy: -120.235 flat angles C4'-P-C4' energy: -133.287 flat angles P-C4'-P energy: -104.303 tors. eta vs tors. theta energy: -182.140 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1964.149469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.149469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.920617 (E_RNA) where: Base-Base interactions energy: -1266.951 where: short stacking energy: -574.748 Base-Backbone interact. energy: -3.588 local terms energy: -698.381470 where: bonds (distance) C4'-P energy: -129.284 bonds (distance) P-C4' energy: -152.661 flat angles C4'-P-C4' energy: -137.788 flat angles P-C4'-P energy: -102.760 tors. eta vs tors. theta energy: -175.888 Dist. restrs. and SS energy: 4.771 (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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1866.994562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.994562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.262421 (E_RNA) where: Base-Base interactions energy: -1244.729 where: short stacking energy: -529.554 Base-Backbone interact. energy: -2.444 local terms energy: -636.089320 where: bonds (distance) C4'-P energy: -114.527 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -135.108 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -156.609 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1745.932952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.932952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.850871 (E_RNA) where: Base-Base interactions energy: -1153.421 where: short stacking energy: -489.759 Base-Backbone interact. energy: -3.214 local terms energy: -599.216058 where: bonds (distance) C4'-P energy: -136.936 bonds (distance) P-C4' energy: -108.854 flat angles C4'-P-C4' energy: -153.271 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -137.947 Dist. restrs. and SS energy: 9.918 (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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1542.797557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.797557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.642195 (E_RNA) where: Base-Base interactions energy: -998.634 where: short stacking energy: -473.045 Base-Backbone interact. energy: -2.346 local terms energy: -556.662678 where: bonds (distance) C4'-P energy: -122.396 bonds (distance) P-C4' energy: -120.136 flat angles C4'-P-C4' energy: -126.413 flat angles P-C4'-P energy: -79.234 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 14.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1355.113206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.113206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.222558 (E_RNA) where: Base-Base interactions energy: -887.671 where: short stacking energy: -373.039 Base-Backbone interact. energy: 9.992 local terms energy: -488.543073 where: bonds (distance) C4'-P energy: -107.339 bonds (distance) P-C4' energy: -118.129 flat angles C4'-P-C4' energy: -109.776 flat angles P-C4'-P energy: -81.432 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 11.109 (S_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: 55 Temperature: 1.300000 Total energy: -1354.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.210764 (E_RNA) where: Base-Base interactions energy: -847.617 where: short stacking energy: -349.394 Base-Backbone interact. energy: -3.085 local terms energy: -518.508619 where: bonds (distance) C4'-P energy: -95.615 bonds (distance) P-C4' energy: -135.290 flat angles C4'-P-C4' energy: -108.527 flat angles P-C4'-P energy: -89.993 tors. eta vs tors. theta energy: -89.084 Dist. restrs. and SS energy: 14.633 (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: 55 Temperature: 1.350000 Total energy: -1228.749555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.749555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.327239 (E_RNA) where: Base-Base interactions energy: -799.752 where: short stacking energy: -325.934 Base-Backbone interact. energy: 11.520 local terms energy: -462.095405 where: bonds (distance) C4'-P energy: -93.989 bonds (distance) P-C4' energy: -132.487 flat angles C4'-P-C4' energy: -105.187 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 21.578 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2310.999015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.999015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.093624 (E_RNA) where: Base-Base interactions energy: -1529.486 where: short stacking energy: -702.422 Base-Backbone interact. energy: -2.439 local terms energy: -787.168965 where: bonds (distance) C4'-P energy: -137.591 bonds (distance) P-C4' energy: -142.751 flat angles C4'-P-C4' energy: -163.363 flat angles P-C4'-P energy: -127.196 tors. eta vs tors. theta energy: -216.267 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2213.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.907702 (E_RNA) where: Base-Base interactions energy: -1496.317 where: short stacking energy: -631.271 Base-Backbone interact. energy: -5.306 local terms energy: -713.284870 where: bonds (distance) C4'-P energy: -144.936 bonds (distance) P-C4' energy: -135.671 flat angles C4'-P-C4' energy: -146.362 flat angles P-C4'-P energy: -101.160 tors. eta vs tors. theta energy: -185.156 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2017.457015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.457015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.464970 (E_RNA) where: Base-Base interactions energy: -1342.673 where: short stacking energy: -595.340 Base-Backbone interact. energy: -4.463 local terms energy: -680.329159 where: bonds (distance) C4'-P energy: -117.715 bonds (distance) P-C4' energy: -132.789 flat angles C4'-P-C4' energy: -152.239 flat angles P-C4'-P energy: -109.792 tors. eta vs tors. theta energy: -167.794 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1939.171905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.171905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.443713 (E_RNA) where: Base-Base interactions energy: -1295.544 where: short stacking energy: -558.493 Base-Backbone interact. energy: -3.494 local terms energy: -647.406004 where: bonds (distance) C4'-P energy: -128.912 bonds (distance) P-C4' energy: -135.710 flat angles C4'-P-C4' energy: -147.680 flat angles P-C4'-P energy: -79.538 tors. eta vs tors. theta energy: -155.566 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1810.869508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.869508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.855672 (E_RNA) where: Base-Base interactions energy: -1194.561 where: short stacking energy: -525.103 Base-Backbone interact. energy: -2.046 local terms energy: -629.248551 where: bonds (distance) C4'-P energy: -131.736 bonds (distance) P-C4' energy: -124.881 flat angles C4'-P-C4' energy: -140.805 flat angles P-C4'-P energy: -89.637 tors. eta vs tors. theta energy: -142.189 Dist. restrs. and SS energy: 14.986 (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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1714.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.461496 (E_RNA) where: Base-Base interactions energy: -1125.757 where: short stacking energy: -462.424 Base-Backbone interact. energy: -2.477 local terms energy: -612.227912 where: bonds (distance) C4'-P energy: -130.922 bonds (distance) P-C4' energy: -116.601 flat angles C4'-P-C4' energy: -153.907 flat angles P-C4'-P energy: -79.198 tors. eta vs tors. theta energy: -131.600 Dist. restrs. and SS energy: 25.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1529.679649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.679649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.944713 (E_RNA) where: Base-Base interactions energy: -984.310 where: short stacking energy: -415.401 Base-Backbone interact. energy: -1.166 local terms energy: -564.469387 where: bonds (distance) C4'-P energy: -116.220 bonds (distance) P-C4' energy: -129.128 flat angles C4'-P-C4' energy: -138.784 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -115.438 Dist. restrs. and SS energy: 20.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1413.509543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.509543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.585703 (E_RNA) where: Base-Base interactions energy: -920.908 where: short stacking energy: -400.099 Base-Backbone interact. energy: -1.663 local terms energy: -503.014459 where: bonds (distance) C4'-P energy: -100.780 bonds (distance) P-C4' energy: -122.215 flat angles C4'-P-C4' energy: -113.652 flat angles P-C4'-P energy: -73.851 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: 12.076 (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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1323.856621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.856621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.150357 (E_RNA) where: Base-Base interactions energy: -857.252 where: short stacking energy: -351.974 Base-Backbone interact. energy: 2.822 local terms energy: -488.720446 where: bonds (distance) C4'-P energy: -116.950 bonds (distance) P-C4' energy: -118.194 flat angles C4'-P-C4' energy: -107.482 flat angles P-C4'-P energy: -71.251 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: 19.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1173.416575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.416575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.932700 (E_RNA) where: Base-Base interactions energy: -746.112 where: short stacking energy: -295.178 Base-Backbone interact. energy: 4.458 local terms energy: -440.278949 where: bonds (distance) C4'-P energy: -110.612 bonds (distance) P-C4' energy: -117.626 flat angles C4'-P-C4' energy: -102.990 flat angles P-C4'-P energy: -66.476 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 8.516 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2310.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.303757 (E_RNA) where: Base-Base interactions energy: -1547.081 where: short stacking energy: -742.944 Base-Backbone interact. energy: -4.400 local terms energy: -767.822209 where: bonds (distance) C4'-P energy: -130.003 bonds (distance) P-C4' energy: -141.207 flat angles C4'-P-C4' energy: -157.559 flat angles P-C4'-P energy: -111.750 tors. eta vs tors. theta energy: -227.304 Dist. restrs. and SS energy: 8.467 (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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2156.856281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.856281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.373833 (E_RNA) where: Base-Base interactions energy: -1496.328 where: short stacking energy: -614.902 Base-Backbone interact. energy: -1.560 local terms energy: -661.485475 where: bonds (distance) C4'-P energy: -122.662 bonds (distance) P-C4' energy: -126.998 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -176.272 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2000.743757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.743757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.143236 (E_RNA) where: Base-Base interactions energy: -1332.749 where: short stacking energy: -596.225 Base-Backbone interact. energy: 0.235 local terms energy: -672.629586 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -141.195 flat angles C4'-P-C4' energy: -133.863 flat angles P-C4'-P energy: -103.166 tors. eta vs tors. theta energy: -160.644 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1978.058055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.058055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.730793 (E_RNA) where: Base-Base interactions energy: -1330.028 where: short stacking energy: -579.561 Base-Backbone interact. energy: -2.142 local terms energy: -656.560862 where: bonds (distance) C4'-P energy: -122.468 bonds (distance) P-C4' energy: -127.884 flat angles C4'-P-C4' energy: -138.621 flat angles P-C4'-P energy: -90.024 tors. eta vs tors. theta energy: -177.563 Dist. restrs. and SS energy: 10.673 (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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1857.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.060501 (E_RNA) where: Base-Base interactions energy: -1247.843 where: short stacking energy: -538.258 Base-Backbone interact. energy: -3.575 local terms energy: -618.642633 where: bonds (distance) C4'-P energy: -124.187 bonds (distance) P-C4' energy: -118.527 flat angles C4'-P-C4' energy: -130.832 flat angles P-C4'-P energy: -86.414 tors. eta vs tors. theta energy: -158.682 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1684.060841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.060841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.972172 (E_RNA) where: Base-Base interactions energy: -1092.656 where: short stacking energy: -480.414 Base-Backbone interact. energy: -0.695 local terms energy: -614.620490 where: bonds (distance) C4'-P energy: -124.640 bonds (distance) P-C4' energy: -123.352 flat angles C4'-P-C4' energy: -131.579 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -154.060 Dist. restrs. and SS energy: 23.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1502.233049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.233049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.126538 (E_RNA) where: Base-Base interactions energy: -978.913 where: short stacking energy: -393.969 Base-Backbone interact. energy: -3.461 local terms energy: -544.752331 where: bonds (distance) C4'-P energy: -130.252 bonds (distance) P-C4' energy: -115.250 flat angles C4'-P-C4' energy: -108.272 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -104.025 Dist. restrs. and SS energy: 24.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1389.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.956260 (E_RNA) where: Base-Base interactions energy: -895.809 where: short stacking energy: -402.554 Base-Backbone interact. energy: 0.151 local terms energy: -504.298215 where: bonds (distance) C4'-P energy: -102.870 bonds (distance) P-C4' energy: -118.614 flat angles C4'-P-C4' energy: -112.352 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -95.688 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1249.697501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.697501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.761753 (E_RNA) where: Base-Base interactions energy: -776.484 where: short stacking energy: -343.168 Base-Backbone interact. energy: -2.801 local terms energy: -491.476230 where: bonds (distance) C4'-P energy: -100.363 bonds (distance) P-C4' energy: -139.692 flat angles C4'-P-C4' energy: -117.630 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 21.064 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1198.392605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.392605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.289110 (E_RNA) where: Base-Base interactions energy: -776.188 where: short stacking energy: -323.920 Base-Backbone interact. energy: 0.817 local terms energy: -433.917397 where: bonds (distance) C4'-P energy: -94.698 bonds (distance) P-C4' energy: -120.403 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -69.641 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 10.897 (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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2312.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.539243 (E_RNA) where: Base-Base interactions energy: -1537.337 where: short stacking energy: -725.647 Base-Backbone interact. energy: -3.140 local terms energy: -779.061971 where: bonds (distance) C4'-P energy: -147.498 bonds (distance) P-C4' energy: -158.114 flat angles C4'-P-C4' energy: -160.694 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -216.150 Dist. restrs. and SS energy: 7.424 (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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2144.328751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.328751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.022344 (E_RNA) where: Base-Base interactions energy: -1446.966 where: short stacking energy: -622.316 Base-Backbone interact. energy: 2.878 local terms energy: -704.934662 where: bonds (distance) C4'-P energy: -124.769 bonds (distance) P-C4' energy: -152.469 flat angles C4'-P-C4' energy: -152.629 flat angles P-C4'-P energy: -100.099 tors. eta vs tors. theta energy: -174.968 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2070.803209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.803209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.552239 (E_RNA) where: Base-Base interactions energy: -1381.286 where: short stacking energy: -597.715 Base-Backbone interact. energy: -1.338 local terms energy: -692.928607 where: bonds (distance) C4'-P energy: -132.214 bonds (distance) P-C4' energy: -138.768 flat angles C4'-P-C4' energy: -135.944 flat angles P-C4'-P energy: -99.283 tors. eta vs tors. theta energy: -186.721 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1947.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.235872 (E_RNA) where: Base-Base interactions energy: -1316.067 where: short stacking energy: -556.252 Base-Backbone interact. energy: -3.716 local terms energy: -636.453206 where: bonds (distance) C4'-P energy: -117.927 bonds (distance) P-C4' energy: -128.717 flat angles C4'-P-C4' energy: -135.587 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -152.694 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1871.997417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.997417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.971567 (E_RNA) where: Base-Base interactions energy: -1269.947 where: short stacking energy: -540.337 Base-Backbone interact. energy: -0.845 local terms energy: -614.179636 where: bonds (distance) C4'-P energy: -127.116 bonds (distance) P-C4' energy: -115.789 flat angles C4'-P-C4' energy: -145.661 flat angles P-C4'-P energy: -74.833 tors. eta vs tors. theta energy: -150.781 Dist. restrs. and SS energy: 12.974 (S_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: 58 Temperature: 1.150000 Total energy: -1695.014828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.014828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.669387 (E_RNA) where: Base-Base interactions energy: -1158.945 where: short stacking energy: -477.079 Base-Backbone interact. energy: -4.592 local terms energy: -551.132415 where: bonds (distance) C4'-P energy: -91.715 bonds (distance) P-C4' energy: -130.755 flat angles C4'-P-C4' energy: -134.129 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -129.022 Dist. restrs. and SS energy: 19.655 (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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1489.879008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.879008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.032127 (E_RNA) where: Base-Base interactions energy: -974.700 where: short stacking energy: -411.853 Base-Backbone interact. energy: -0.231 local terms energy: -537.101597 where: bonds (distance) C4'-P energy: -127.831 bonds (distance) P-C4' energy: -116.754 flat angles C4'-P-C4' energy: -122.363 flat angles P-C4'-P energy: -77.120 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 22.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1465.391343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.391343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.731864 (E_RNA) where: Base-Base interactions energy: -961.552 where: short stacking energy: -433.398 Base-Backbone interact. energy: 0.044 local terms energy: -514.223459 where: bonds (distance) C4'-P energy: -102.333 bonds (distance) P-C4' energy: -127.959 flat angles C4'-P-C4' energy: -119.999 flat angles P-C4'-P energy: -71.947 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: 10.341 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1275.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.678151 (E_RNA) where: Base-Base interactions energy: -833.990 where: short stacking energy: -351.511 Base-Backbone interact. energy: 1.277 local terms energy: -459.964996 where: bonds (distance) C4'-P energy: -100.712 bonds (distance) P-C4' energy: -104.010 flat angles C4'-P-C4' energy: -107.547 flat angles P-C4'-P energy: -82.085 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1254.880490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.880490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.671376 (E_RNA) where: Base-Base interactions energy: -804.932 where: short stacking energy: -335.411 Base-Backbone interact. energy: 2.373 local terms energy: -465.112480 where: bonds (distance) C4'-P energy: -126.452 bonds (distance) P-C4' energy: -125.520 flat angles C4'-P-C4' energy: -91.226 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2313.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.586999 (E_RNA) where: Base-Base interactions energy: -1530.318 where: short stacking energy: -701.503 Base-Backbone interact. energy: -4.677 local terms energy: -787.592144 where: bonds (distance) C4'-P energy: -140.032 bonds (distance) P-C4' energy: -148.118 flat angles C4'-P-C4' energy: -166.559 flat angles P-C4'-P energy: -111.341 tors. eta vs tors. theta energy: -221.542 Dist. restrs. and SS energy: 9.027 (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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2165.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.943740 (E_RNA) where: Base-Base interactions energy: -1473.964 where: short stacking energy: -639.883 Base-Backbone interact. energy: 1.665 local terms energy: -696.644806 where: bonds (distance) C4'-P energy: -145.425 bonds (distance) P-C4' energy: -133.052 flat angles C4'-P-C4' energy: -147.442 flat angles P-C4'-P energy: -88.885 tors. eta vs tors. theta energy: -181.840 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2037.926685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.926685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.964572 (E_RNA) where: Base-Base interactions energy: -1332.032 where: short stacking energy: -588.387 Base-Backbone interact. energy: -4.214 local terms energy: -707.718355 where: bonds (distance) C4'-P energy: -128.425 bonds (distance) P-C4' energy: -136.338 flat angles C4'-P-C4' energy: -150.171 flat angles P-C4'-P energy: -104.376 tors. eta vs tors. theta energy: -188.408 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1979.586103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.586103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.979927 (E_RNA) where: Base-Base interactions energy: -1321.760 where: short stacking energy: -545.008 Base-Backbone interact. energy: -3.725 local terms energy: -666.494983 where: bonds (distance) C4'-P energy: -132.985 bonds (distance) P-C4' energy: -131.668 flat angles C4'-P-C4' energy: -152.426 flat angles P-C4'-P energy: -81.324 tors. eta vs tors. theta energy: -168.092 Dist. restrs. and SS energy: 12.394 (S_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: 59 Temperature: 1.100000 Total energy: -1859.639296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.639296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.485367 (E_RNA) where: Base-Base interactions energy: -1252.662 where: short stacking energy: -544.085 Base-Backbone interact. energy: -3.187 local terms energy: -617.636409 where: bonds (distance) C4'-P energy: -113.706 bonds (distance) P-C4' energy: -105.103 flat angles C4'-P-C4' energy: -159.532 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -155.666 Dist. restrs. and SS energy: 13.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1721.212927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.212927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.724047 (E_RNA) where: Base-Base interactions energy: -1135.406 where: short stacking energy: -487.100 Base-Backbone interact. energy: -2.045 local terms energy: -603.273236 where: bonds (distance) C4'-P energy: -123.596 bonds (distance) P-C4' energy: -122.255 flat angles C4'-P-C4' energy: -119.070 flat angles P-C4'-P energy: -101.265 tors. eta vs tors. theta energy: -137.087 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1577.904188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.904188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.637842 (E_RNA) where: Base-Base interactions energy: -1043.771 where: short stacking energy: -441.820 Base-Backbone interact. energy: -1.794 local terms energy: -551.073544 where: bonds (distance) C4'-P energy: -120.748 bonds (distance) P-C4' energy: -111.294 flat angles C4'-P-C4' energy: -131.098 flat angles P-C4'-P energy: -78.288 tors. eta vs tors. theta energy: -109.646 Dist. restrs. and SS energy: 18.734 (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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1451.518116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.518116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.698966 (E_RNA) where: Base-Base interactions energy: -944.004 where: short stacking energy: -405.297 Base-Backbone interact. energy: 1.748 local terms energy: -515.443056 where: bonds (distance) C4'-P energy: -101.470 bonds (distance) P-C4' energy: -129.440 flat angles C4'-P-C4' energy: -123.242 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -90.304 Dist. restrs. and SS energy: 6.181 (S_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: 59 Temperature: 1.300000 Total energy: -1243.682832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.682832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.520305 (E_RNA) where: Base-Base interactions energy: -814.076 where: short stacking energy: -343.419 Base-Backbone interact. energy: -1.591 local terms energy: -447.853375 where: bonds (distance) C4'-P energy: -111.441 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -100.643 flat angles P-C4'-P energy: -66.377 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1295.166775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.166775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.249306 (E_RNA) where: Base-Base interactions energy: -849.284 where: short stacking energy: -323.350 Base-Backbone interact. energy: 1.478 local terms energy: -456.443353 where: bonds (distance) C4'-P energy: -91.236 bonds (distance) P-C4' energy: -114.340 flat angles C4'-P-C4' energy: -106.226 flat angles P-C4'-P energy: -67.777 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2333.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.136930 (E_RNA) where: Base-Base interactions energy: -1564.409 where: short stacking energy: -700.300 Base-Backbone interact. energy: -2.138 local terms energy: -776.590027 where: bonds (distance) C4'-P energy: -144.918 bonds (distance) P-C4' energy: -139.730 flat angles C4'-P-C4' energy: -166.736 flat angles P-C4'-P energy: -103.751 tors. eta vs tors. theta energy: -221.456 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2196.317338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.317338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.812783 (E_RNA) where: Base-Base interactions energy: -1474.597 where: short stacking energy: -679.931 Base-Backbone interact. energy: -0.689 local terms energy: -727.526863 where: bonds (distance) C4'-P energy: -133.204 bonds (distance) P-C4' energy: -141.274 flat angles C4'-P-C4' energy: -162.665 flat angles P-C4'-P energy: -100.309 tors. eta vs tors. theta energy: -190.075 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2035.039027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.039027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.461312 (E_RNA) where: Base-Base interactions energy: -1370.337 where: short stacking energy: -573.239 Base-Backbone interact. energy: -3.073 local terms energy: -674.051064 where: bonds (distance) C4'-P energy: -139.353 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -140.319 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -168.510 Dist. restrs. and SS energy: 12.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1972.708189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.708189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.642836 (E_RNA) where: Base-Base interactions energy: -1295.606 where: short stacking energy: -589.621 Base-Backbone interact. energy: -1.241 local terms energy: -682.796335 where: bonds (distance) C4'-P energy: -138.855 bonds (distance) P-C4' energy: -121.034 flat angles C4'-P-C4' energy: -152.137 flat angles P-C4'-P energy: -98.035 tors. eta vs tors. theta energy: -172.736 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1889.819968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.819968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.597212 (E_RNA) where: Base-Base interactions energy: -1271.263 where: short stacking energy: -545.553 Base-Backbone interact. energy: -0.117 local terms energy: -629.217641 where: bonds (distance) C4'-P energy: -122.233 bonds (distance) P-C4' energy: -129.756 flat angles C4'-P-C4' energy: -153.277 flat angles P-C4'-P energy: -76.788 tors. eta vs tors. theta energy: -147.162 Dist. restrs. and SS energy: 10.777 (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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1600.060992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.060992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.233714 (E_RNA) where: Base-Base interactions energy: -1072.616 where: short stacking energy: -465.042 Base-Backbone interact. energy: -0.262 local terms energy: -551.355845 where: bonds (distance) C4'-P energy: -119.632 bonds (distance) P-C4' energy: -107.062 flat angles C4'-P-C4' energy: -136.655 flat angles P-C4'-P energy: -72.195 tors. eta vs tors. theta energy: -115.812 Dist. restrs. and SS energy: 24.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1579.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.510500 (E_RNA) where: Base-Base interactions energy: -1046.959 where: short stacking energy: -452.474 Base-Backbone interact. energy: 2.872 local terms energy: -550.423423 where: bonds (distance) C4'-P energy: -102.644 bonds (distance) P-C4' energy: -132.275 flat angles C4'-P-C4' energy: -123.934 flat angles P-C4'-P energy: -66.795 tors. eta vs tors. theta energy: -124.775 Dist. restrs. and SS energy: 15.057 (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: 60 Temperature: 1.250000 Total energy: -1437.074070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.074070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.635331 (E_RNA) where: Base-Base interactions energy: -916.586 where: short stacking energy: -374.278 Base-Backbone interact. energy: -1.386 local terms energy: -530.662988 where: bonds (distance) C4'-P energy: -121.324 bonds (distance) P-C4' energy: -132.496 flat angles C4'-P-C4' energy: -111.294 flat angles P-C4'-P energy: -83.823 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: 11.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1348.655893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.655893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.329354 (E_RNA) where: Base-Base interactions energy: -895.307 where: short stacking energy: -361.288 Base-Backbone interact. energy: -2.260 local terms energy: -467.762564 where: bonds (distance) C4'-P energy: -113.116 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -123.585 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1203.260050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.260050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.959669 (E_RNA) where: Base-Base interactions energy: -735.164 where: short stacking energy: -316.147 Base-Backbone interact. energy: -4.071 local terms energy: -477.724805 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -117.529 flat angles C4'-P-C4' energy: -119.002 flat angles P-C4'-P energy: -70.527 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2288.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.144820 (E_RNA) where: Base-Base interactions energy: -1533.462 where: short stacking energy: -694.497 Base-Backbone interact. energy: 0.295 local terms energy: -764.977475 where: bonds (distance) C4'-P energy: -138.217 bonds (distance) P-C4' energy: -137.082 flat angles C4'-P-C4' energy: -161.376 flat angles P-C4'-P energy: -110.799 tors. eta vs tors. theta energy: -217.504 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2172.096219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.096219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.773063 (E_RNA) where: Base-Base interactions energy: -1486.217 where: short stacking energy: -630.015 Base-Backbone interact. energy: -4.796 local terms energy: -686.760072 where: bonds (distance) C4'-P energy: -128.486 bonds (distance) P-C4' energy: -147.002 flat angles C4'-P-C4' energy: -146.205 flat angles P-C4'-P energy: -91.695 tors. eta vs tors. theta energy: -173.372 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2026.136892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.136892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.803055 (E_RNA) where: Base-Base interactions energy: -1368.154 where: short stacking energy: -566.159 Base-Backbone interact. energy: 0.271 local terms energy: -667.919491 where: bonds (distance) C4'-P energy: -132.152 bonds (distance) P-C4' energy: -135.165 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -90.535 tors. eta vs tors. theta energy: -165.821 Dist. restrs. and SS energy: 9.666 (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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1979.902669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.902669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.944183 (E_RNA) where: Base-Base interactions energy: -1295.978 where: short stacking energy: -576.661 Base-Backbone interact. energy: -2.223 local terms energy: -687.743081 where: bonds (distance) C4'-P energy: -143.183 bonds (distance) P-C4' energy: -127.441 flat angles C4'-P-C4' energy: -147.229 flat angles P-C4'-P energy: -105.394 tors. eta vs tors. theta energy: -164.497 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1851.514971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.514971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.952412 (E_RNA) where: Base-Base interactions energy: -1240.197 where: short stacking energy: -542.840 Base-Backbone interact. energy: -1.024 local terms energy: -624.731329 where: bonds (distance) C4'-P energy: -110.435 bonds (distance) P-C4' energy: -117.487 flat angles C4'-P-C4' energy: -135.469 flat angles P-C4'-P energy: -89.927 tors. eta vs tors. theta energy: -171.413 Dist. restrs. and SS energy: 14.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1654.811882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.920262 (E_RNA) where: Base-Base interactions energy: -1077.610 where: short stacking energy: -477.292 Base-Backbone interact. energy: -0.708 local terms energy: -593.602658 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -126.515 flat angles C4'-P-C4' energy: -132.606 flat angles P-C4'-P energy: -98.343 tors. eta vs tors. theta energy: -129.823 Dist. restrs. and SS energy: 17.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1545.493398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.493398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.481668 (E_RNA) where: Base-Base interactions energy: -1042.895 where: short stacking energy: -441.668 Base-Backbone interact. energy: -3.392 local terms energy: -518.195212 where: bonds (distance) C4'-P energy: -101.626 bonds (distance) P-C4' energy: -107.870 flat angles C4'-P-C4' energy: -130.352 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -115.870 Dist. restrs. and SS energy: 18.988 (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: 61 Temperature: 1.250000 Total energy: -1450.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.020141 (E_RNA) where: Base-Base interactions energy: -965.242 where: short stacking energy: -413.401 Base-Backbone interact. energy: -2.908 local terms energy: -498.870298 where: bonds (distance) C4'-P energy: -91.740 bonds (distance) P-C4' energy: -122.234 flat angles C4'-P-C4' energy: -121.618 flat angles P-C4'-P energy: -73.296 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 16.752 (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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1367.926038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.926038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.578228 (E_RNA) where: Base-Base interactions energy: -874.247 where: short stacking energy: -353.055 Base-Backbone interact. energy: -1.378 local terms energy: -496.952820 where: bonds (distance) C4'-P energy: -100.857 bonds (distance) P-C4' energy: -127.239 flat angles C4'-P-C4' energy: -123.641 flat angles P-C4'-P energy: -79.637 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1250.390808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.390808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.979737 (E_RNA) where: Base-Base interactions energy: -813.353 where: short stacking energy: -348.837 Base-Backbone interact. energy: -3.187 local terms energy: -454.439802 where: bonds (distance) C4'-P energy: -108.764 bonds (distance) P-C4' energy: -107.210 flat angles C4'-P-C4' energy: -104.305 flat angles P-C4'-P energy: -62.520 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 20.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2325.627694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.627694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.194187 (E_RNA) where: Base-Base interactions energy: -1572.459 where: short stacking energy: -713.627 Base-Backbone interact. energy: -1.800 local terms energy: -760.935598 where: bonds (distance) C4'-P energy: -117.943 bonds (distance) P-C4' energy: -148.621 flat angles C4'-P-C4' energy: -153.668 flat angles P-C4'-P energy: -115.342 tors. eta vs tors. theta energy: -225.362 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2157.725702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.725702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.887554 (E_RNA) where: Base-Base interactions energy: -1466.758 where: short stacking energy: -637.957 Base-Backbone interact. energy: -0.700 local terms energy: -694.429138 where: bonds (distance) C4'-P energy: -134.964 bonds (distance) P-C4' energy: -126.043 flat angles C4'-P-C4' energy: -139.246 flat angles P-C4'-P energy: -103.219 tors. eta vs tors. theta energy: -190.958 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2052.760314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.760314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.437178 (E_RNA) where: Base-Base interactions energy: -1361.597 where: short stacking energy: -567.354 Base-Backbone interact. energy: -0.488 local terms energy: -696.352444 where: bonds (distance) C4'-P energy: -144.430 bonds (distance) P-C4' energy: -133.271 flat angles C4'-P-C4' energy: -156.259 flat angles P-C4'-P energy: -94.485 tors. eta vs tors. theta energy: -167.907 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1970.199896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.199896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.734346 (E_RNA) where: Base-Base interactions energy: -1329.519 where: short stacking energy: -548.301 Base-Backbone interact. energy: -2.295 local terms energy: -643.920848 where: bonds (distance) C4'-P energy: -126.422 bonds (distance) P-C4' energy: -128.843 flat angles C4'-P-C4' energy: -136.856 flat angles P-C4'-P energy: -89.293 tors. eta vs tors. theta energy: -162.507 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1863.972572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.972572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.330329 (E_RNA) where: Base-Base interactions energy: -1221.025 where: short stacking energy: -558.984 Base-Backbone interact. energy: -4.590 local terms energy: -651.715776 where: bonds (distance) C4'-P energy: -112.532 bonds (distance) P-C4' energy: -136.625 flat angles C4'-P-C4' energy: -140.368 flat angles P-C4'-P energy: -94.342 tors. eta vs tors. theta energy: -167.849 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1628.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.599449 (E_RNA) where: Base-Base interactions energy: -1068.704 where: short stacking energy: -454.784 Base-Backbone interact. energy: -1.738 local terms energy: -571.157493 where: bonds (distance) C4'-P energy: -122.982 bonds (distance) P-C4' energy: -122.610 flat angles C4'-P-C4' energy: -130.009 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1555.781134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.781134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.708643 (E_RNA) where: Base-Base interactions energy: -1039.129 where: short stacking energy: -448.870 Base-Backbone interact. energy: -0.383 local terms energy: -528.196371 where: bonds (distance) C4'-P energy: -104.941 bonds (distance) P-C4' energy: -110.007 flat angles C4'-P-C4' energy: -122.473 flat angles P-C4'-P energy: -79.207 tors. eta vs tors. theta energy: -111.569 Dist. restrs. and SS energy: 11.928 (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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1370.291589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.291589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.472703 (E_RNA) where: Base-Base interactions energy: -887.723 where: short stacking energy: -386.283 Base-Backbone interact. energy: -0.628 local terms energy: -490.122359 where: bonds (distance) C4'-P energy: -107.593 bonds (distance) P-C4' energy: -117.411 flat angles C4'-P-C4' energy: -123.392 flat angles P-C4'-P energy: -71.634 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1338.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.448854 (E_RNA) where: Base-Base interactions energy: -890.542 where: short stacking energy: -374.275 Base-Backbone interact. energy: -2.863 local terms energy: -460.043858 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -108.544 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -79.685 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: 14.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1183.892997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.892997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.178555 (E_RNA) where: Base-Base interactions energy: -758.781 where: short stacking energy: -334.914 Base-Backbone interact. energy: 4.024 local terms energy: -446.422494 where: bonds (distance) C4'-P energy: -99.364 bonds (distance) P-C4' energy: -109.417 flat angles C4'-P-C4' energy: -107.485 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -62.730 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2339.101466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.101466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.148341 (E_RNA) where: Base-Base interactions energy: -1581.697 where: short stacking energy: -717.628 Base-Backbone interact. energy: -1.550 local terms energy: -765.901983 where: bonds (distance) C4'-P energy: -140.749 bonds (distance) P-C4' energy: -142.333 flat angles C4'-P-C4' energy: -152.149 flat angles P-C4'-P energy: -110.242 tors. eta vs tors. theta energy: -220.429 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2192.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.625540 (E_RNA) where: Base-Base interactions energy: -1514.632 where: short stacking energy: -663.077 Base-Backbone interact. energy: -1.023 local terms energy: -679.970507 where: bonds (distance) C4'-P energy: -116.034 bonds (distance) P-C4' energy: -139.300 flat angles C4'-P-C4' energy: -156.483 flat angles P-C4'-P energy: -83.187 tors. eta vs tors. theta energy: -184.966 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2009.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.709452 (E_RNA) where: Base-Base interactions energy: -1358.407 where: short stacking energy: -580.601 Base-Backbone interact. energy: -0.500 local terms energy: -658.802054 where: bonds (distance) C4'-P energy: -135.652 bonds (distance) P-C4' energy: -124.741 flat angles C4'-P-C4' energy: -138.124 flat angles P-C4'-P energy: -93.541 tors. eta vs tors. theta energy: -166.744 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1966.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.930351 (E_RNA) where: Base-Base interactions energy: -1323.000 where: short stacking energy: -557.758 Base-Backbone interact. energy: -3.949 local terms energy: -643.981663 where: bonds (distance) C4'-P energy: -133.044 bonds (distance) P-C4' energy: -128.725 flat angles C4'-P-C4' energy: -147.335 flat angles P-C4'-P energy: -80.644 tors. eta vs tors. theta energy: -154.234 Dist. restrs. and SS energy: 4.398 (S_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: 63 Temperature: 1.100000 Total energy: -1855.677129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.677129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.019304 (E_RNA) where: Base-Base interactions energy: -1245.287 where: short stacking energy: -538.951 Base-Backbone interact. energy: -1.547 local terms energy: -618.184609 where: bonds (distance) C4'-P energy: -108.205 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -130.281 flat angles P-C4'-P energy: -100.591 tors. eta vs tors. theta energy: -154.681 Dist. restrs. and SS energy: 9.342 (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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1679.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.218969 (E_RNA) where: Base-Base interactions energy: -1109.570 where: short stacking energy: -470.031 Base-Backbone interact. energy: -0.844 local terms energy: -587.805388 where: bonds (distance) C4'-P energy: -141.398 bonds (distance) P-C4' energy: -131.224 flat angles C4'-P-C4' energy: -130.838 flat angles P-C4'-P energy: -63.581 tors. eta vs tors. theta energy: -120.763 Dist. restrs. and SS energy: 18.827 (S_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: 63 Temperature: 1.200000 Total energy: -1616.790299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.790299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.178732 (E_RNA) where: Base-Base interactions energy: -1093.827 where: short stacking energy: -453.717 Base-Backbone interact. energy: 1.234 local terms energy: -537.585960 where: bonds (distance) C4'-P energy: -108.763 bonds (distance) P-C4' energy: -126.701 flat angles C4'-P-C4' energy: -124.245 flat angles P-C4'-P energy: -63.804 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 13.388 (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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1425.616650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.616650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.048637 (E_RNA) where: Base-Base interactions energy: -926.483 where: short stacking energy: -403.346 Base-Backbone interact. energy: -0.960 local terms energy: -505.605407 where: bonds (distance) C4'-P energy: -121.925 bonds (distance) P-C4' energy: -120.746 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -78.586 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 7.432 (S_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: 63 Temperature: 1.300000 Total energy: -1294.989374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.989374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.123632 (E_RNA) where: Base-Base interactions energy: -817.918 where: short stacking energy: -352.159 Base-Backbone interact. energy: 0.297 local terms energy: -484.502728 where: bonds (distance) C4'-P energy: -107.497 bonds (distance) P-C4' energy: -127.492 flat angles C4'-P-C4' energy: -107.351 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1222.335179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.335179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.832590 (E_RNA) where: Base-Base interactions energy: -790.442 where: short stacking energy: -339.359 Base-Backbone interact. energy: 3.380 local terms energy: -448.770419 where: bonds (distance) C4'-P energy: -115.691 bonds (distance) P-C4' energy: -116.065 flat angles C4'-P-C4' energy: -100.351 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2342.509276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.509276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.847395 (E_RNA) where: Base-Base interactions energy: -1573.683 where: short stacking energy: -712.870 Base-Backbone interact. energy: -3.735 local terms energy: -772.429391 where: bonds (distance) C4'-P energy: -141.539 bonds (distance) P-C4' energy: -143.572 flat angles C4'-P-C4' energy: -158.852 flat angles P-C4'-P energy: -113.501 tors. eta vs tors. theta energy: -214.965 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2231.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.024549 (E_RNA) where: Base-Base interactions energy: -1513.121 where: short stacking energy: -639.164 Base-Backbone interact. energy: -5.120 local terms energy: -716.783203 where: bonds (distance) C4'-P energy: -140.920 bonds (distance) P-C4' energy: -143.889 flat angles C4'-P-C4' energy: -153.582 flat angles P-C4'-P energy: -101.239 tors. eta vs tors. theta energy: -177.153 Dist. restrs. and SS energy: 3.524 (S_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: 64 Temperature: 1.000000 Total energy: -2090.002633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.002633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.295747 (E_RNA) where: Base-Base interactions energy: -1407.937 where: short stacking energy: -610.048 Base-Backbone interact. energy: -5.217 local terms energy: -682.141917 where: bonds (distance) C4'-P energy: -141.668 bonds (distance) P-C4' energy: -125.266 flat angles C4'-P-C4' energy: -155.773 flat angles P-C4'-P energy: -81.902 tors. eta vs tors. theta energy: -177.533 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1964.661007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.661007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.548069 (E_RNA) where: Base-Base interactions energy: -1321.961 where: short stacking energy: -574.798 Base-Backbone interact. energy: -2.739 local terms energy: -647.848758 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -122.817 flat angles C4'-P-C4' energy: -135.400 flat angles P-C4'-P energy: -93.873 tors. eta vs tors. theta energy: -170.557 Dist. restrs. and SS energy: 7.887 (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: 64 Temperature: 1.100000 Total energy: -1893.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.598010 (E_RNA) where: Base-Base interactions energy: -1227.671 where: short stacking energy: -563.541 Base-Backbone interact. energy: -1.799 local terms energy: -675.128096 where: bonds (distance) C4'-P energy: -137.868 bonds (distance) P-C4' energy: -128.483 flat angles C4'-P-C4' energy: -147.384 flat angles P-C4'-P energy: -89.790 tors. eta vs tors. theta energy: -171.603 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1630.085017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.085017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.135289 (E_RNA) where: Base-Base interactions energy: -1090.030 where: short stacking energy: -473.580 Base-Backbone interact. energy: 0.367 local terms energy: -556.472498 where: bonds (distance) C4'-P energy: -103.580 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -134.103 flat angles P-C4'-P energy: -80.477 tors. eta vs tors. theta energy: -116.261 Dist. restrs. and SS energy: 16.050 (S_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: 64 Temperature: 1.200000 Total energy: -1642.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.812809 (E_RNA) where: Base-Base interactions energy: -1122.827 where: short stacking energy: -470.258 Base-Backbone interact. energy: -2.838 local terms energy: -527.148019 where: bonds (distance) C4'-P energy: -127.213 bonds (distance) P-C4' energy: -94.724 flat angles C4'-P-C4' energy: -116.415 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -117.797 Dist. restrs. and SS energy: 10.112 (S_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: 64 Temperature: 1.250000 Total energy: -1422.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.865602 (E_RNA) where: Base-Base interactions energy: -946.840 where: short stacking energy: -404.191 Base-Backbone interact. energy: 4.043 local terms energy: -488.068783 where: bonds (distance) C4'-P energy: -105.071 bonds (distance) P-C4' energy: -98.389 flat angles C4'-P-C4' energy: -114.840 flat angles P-C4'-P energy: -65.945 tors. eta vs tors. theta energy: -103.824 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1303.133320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.133320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.918939 (E_RNA) where: Base-Base interactions energy: -857.126 where: short stacking energy: -363.663 Base-Backbone interact. energy: 0.133 local terms energy: -464.926345 where: bonds (distance) C4'-P energy: -91.019 bonds (distance) P-C4' energy: -96.488 flat angles C4'-P-C4' energy: -120.447 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -91.628 Dist. restrs. and SS energy: 18.786 (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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1222.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.474085 (E_RNA) where: Base-Base interactions energy: -833.638 where: short stacking energy: -347.954 Base-Backbone interact. energy: -0.004 local terms energy: -403.832524 where: bonds (distance) C4'-P energy: -99.885 bonds (distance) P-C4' energy: -117.877 flat angles C4'-P-C4' energy: -82.898 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 15.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2315.503482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.503482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.690564 (E_RNA) where: Base-Base interactions energy: -1563.368 where: short stacking energy: -689.127 Base-Backbone interact. energy: -5.128 local terms energy: -753.194649 where: bonds (distance) C4'-P energy: -126.381 bonds (distance) P-C4' energy: -147.516 flat angles C4'-P-C4' energy: -156.128 flat angles P-C4'-P energy: -102.431 tors. eta vs tors. theta energy: -220.739 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2141.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.541068 (E_RNA) where: Base-Base interactions energy: -1426.183 where: short stacking energy: -604.489 Base-Backbone interact. energy: -2.762 local terms energy: -716.595694 where: bonds (distance) C4'-P energy: -148.661 bonds (distance) P-C4' energy: -136.827 flat angles C4'-P-C4' energy: -159.054 flat angles P-C4'-P energy: -90.734 tors. eta vs tors. theta energy: -181.321 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2110.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.432570 (E_RNA) where: Base-Base interactions energy: -1425.880 where: short stacking energy: -639.664 Base-Backbone interact. energy: -1.284 local terms energy: -689.268410 where: bonds (distance) C4'-P energy: -123.130 bonds (distance) P-C4' energy: -126.650 flat angles C4'-P-C4' energy: -148.481 flat angles P-C4'-P energy: -98.997 tors. eta vs tors. theta energy: -192.009 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1968.446652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.446652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.568856 (E_RNA) where: Base-Base interactions energy: -1325.019 where: short stacking energy: -560.134 Base-Backbone interact. energy: -5.748 local terms energy: -642.802413 where: bonds (distance) C4'-P energy: -124.862 bonds (distance) P-C4' energy: -144.255 flat angles C4'-P-C4' energy: -139.642 flat angles P-C4'-P energy: -75.990 tors. eta vs tors. theta energy: -158.053 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1887.451391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.451391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.800643 (E_RNA) where: Base-Base interactions energy: -1234.016 where: short stacking energy: -536.502 Base-Backbone interact. energy: -2.262 local terms energy: -658.521998 where: bonds (distance) C4'-P energy: -133.028 bonds (distance) P-C4' energy: -129.024 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -86.579 tors. eta vs tors. theta energy: -163.135 Dist. restrs. and SS energy: 7.349 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1713.291791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.291791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.676408 (E_RNA) where: Base-Base interactions energy: -1144.390 where: short stacking energy: -503.103 Base-Backbone interact. energy: 1.439 local terms energy: -583.725259 where: bonds (distance) C4'-P energy: -125.523 bonds (distance) P-C4' energy: -126.604 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -81.849 tors. eta vs tors. theta energy: -130.786 Dist. restrs. and SS energy: 13.385 (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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1616.576590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.576590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.125234 (E_RNA) where: Base-Base interactions energy: -1094.044 where: short stacking energy: -414.560 Base-Backbone interact. energy: 3.225 local terms energy: -541.305789 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -115.854 flat angles C4'-P-C4' energy: -138.106 flat angles P-C4'-P energy: -87.916 tors. eta vs tors. theta energy: -95.763 Dist. restrs. and SS energy: 15.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1421.916738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.916738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.415165 (E_RNA) where: Base-Base interactions energy: -894.157 where: short stacking energy: -380.255 Base-Backbone interact. energy: -0.911 local terms energy: -537.347561 where: bonds (distance) C4'-P energy: -109.102 bonds (distance) P-C4' energy: -130.299 flat angles C4'-P-C4' energy: -113.263 flat angles P-C4'-P energy: -85.317 tors. eta vs tors. theta energy: -99.366 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1318.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.125987 (E_RNA) where: Base-Base interactions energy: -842.854 where: short stacking energy: -335.163 Base-Backbone interact. energy: 3.216 local terms energy: -492.487997 where: bonds (distance) C4'-P energy: -120.038 bonds (distance) P-C4' energy: -112.263 flat angles C4'-P-C4' energy: -114.743 flat angles P-C4'-P energy: -77.800 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 13.639 (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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1252.527167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.527167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.647819 (E_RNA) where: Base-Base interactions energy: -792.042 where: short stacking energy: -321.955 Base-Backbone interact. energy: -0.673 local terms energy: -470.932950 where: bonds (distance) C4'-P energy: -112.774 bonds (distance) P-C4' energy: -102.300 flat angles C4'-P-C4' energy: -127.128 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: 11.121 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2317.627992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.627992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.545752 (E_RNA) where: Base-Base interactions energy: -1550.538 where: short stacking energy: -685.059 Base-Backbone interact. energy: -5.843 local terms energy: -769.164832 where: bonds (distance) C4'-P energy: -142.190 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -158.271 flat angles P-C4'-P energy: -114.370 tors. eta vs tors. theta energy: -220.752 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2164.151738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.151738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.444754 (E_RNA) where: Base-Base interactions energy: -1462.460 where: short stacking energy: -635.837 Base-Backbone interact. energy: -3.674 local terms energy: -702.311212 where: bonds (distance) C4'-P energy: -126.073 bonds (distance) P-C4' energy: -134.803 flat angles C4'-P-C4' energy: -165.093 flat angles P-C4'-P energy: -91.413 tors. eta vs tors. theta energy: -184.929 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2109.596829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.596829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.261183 (E_RNA) where: Base-Base interactions energy: -1441.300 where: short stacking energy: -617.462 Base-Backbone interact. energy: -2.710 local terms energy: -673.251333 where: bonds (distance) C4'-P energy: -133.269 bonds (distance) P-C4' energy: -121.878 flat angles C4'-P-C4' energy: -147.054 flat angles P-C4'-P energy: -87.491 tors. eta vs tors. theta energy: -183.559 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1957.511227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.511227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.592837 (E_RNA) where: Base-Base interactions energy: -1308.601 where: short stacking energy: -559.748 Base-Backbone interact. energy: -4.581 local terms energy: -650.410787 where: bonds (distance) C4'-P energy: -127.557 bonds (distance) P-C4' energy: -134.903 flat angles C4'-P-C4' energy: -137.385 flat angles P-C4'-P energy: -87.527 tors. eta vs tors. theta energy: -163.039 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1859.348298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.348298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.914961 (E_RNA) where: Base-Base interactions energy: -1220.872 where: short stacking energy: -518.028 Base-Backbone interact. energy: -3.659 local terms energy: -646.384705 where: bonds (distance) C4'-P energy: -134.152 bonds (distance) P-C4' energy: -132.971 flat angles C4'-P-C4' energy: -139.035 flat angles P-C4'-P energy: -80.297 tors. eta vs tors. theta energy: -159.930 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1641.878739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.878739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.712024 (E_RNA) where: Base-Base interactions energy: -1078.101 where: short stacking energy: -469.978 Base-Backbone interact. energy: 1.015 local terms energy: -578.625372 where: bonds (distance) C4'-P energy: -107.457 bonds (distance) P-C4' energy: -119.514 flat angles C4'-P-C4' energy: -137.893 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -138.742 Dist. restrs. and SS energy: 13.833 (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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1598.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.904192 (E_RNA) where: Base-Base interactions energy: -1058.648 where: short stacking energy: -458.287 Base-Backbone interact. energy: -1.316 local terms energy: -554.939587 where: bonds (distance) C4'-P energy: -112.631 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -123.296 flat angles P-C4'-P energy: -82.648 tors. eta vs tors. theta energy: -108.623 Dist. restrs. and SS energy: 16.849 (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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1366.278533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.278533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.919432 (E_RNA) where: Base-Base interactions energy: -851.686 where: short stacking energy: -354.194 Base-Backbone interact. energy: -0.732 local terms energy: -520.501228 where: bonds (distance) C4'-P energy: -107.631 bonds (distance) P-C4' energy: -131.173 flat angles C4'-P-C4' energy: -120.862 flat angles P-C4'-P energy: -78.499 tors. eta vs tors. theta energy: -82.337 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1346.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.008537 (E_RNA) where: Base-Base interactions energy: -861.669 where: short stacking energy: -360.716 Base-Backbone interact. energy: 0.450 local terms energy: -495.789278 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -116.455 flat angles C4'-P-C4' energy: -99.787 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -80.226 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1227.483889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.483889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.614299 (E_RNA) where: Base-Base interactions energy: -776.068 where: short stacking energy: -326.800 Base-Backbone interact. energy: -0.083 local terms energy: -461.463913 where: bonds (distance) C4'-P energy: -117.008 bonds (distance) P-C4' energy: -128.263 flat angles C4'-P-C4' energy: -105.851 flat angles P-C4'-P energy: -49.939 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2298.263043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.263043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.464191 (E_RNA) where: Base-Base interactions energy: -1527.096 where: short stacking energy: -723.431 Base-Backbone interact. energy: -4.855 local terms energy: -776.514068 where: bonds (distance) C4'-P energy: -151.254 bonds (distance) P-C4' energy: -141.559 flat angles C4'-P-C4' energy: -157.455 flat angles P-C4'-P energy: -107.749 tors. eta vs tors. theta energy: -218.497 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2149.795965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.795965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.075227 (E_RNA) where: Base-Base interactions energy: -1445.480 where: short stacking energy: -638.432 Base-Backbone interact. energy: -2.538 local terms energy: -707.057670 where: bonds (distance) C4'-P energy: -144.449 bonds (distance) P-C4' energy: -129.255 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -107.712 tors. eta vs tors. theta energy: -186.281 Dist. restrs. and SS energy: 5.279 (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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2160.730505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.730505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.754206 (E_RNA) where: Base-Base interactions energy: -1479.624 where: short stacking energy: -604.433 Base-Backbone interact. energy: -1.742 local terms energy: -683.388334 where: bonds (distance) C4'-P energy: -129.208 bonds (distance) P-C4' energy: -128.100 flat angles C4'-P-C4' energy: -144.862 flat angles P-C4'-P energy: -100.187 tors. eta vs tors. theta energy: -181.032 Dist. restrs. and SS energy: 4.024 (S_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: 67 Temperature: 1.050000 Total energy: -1980.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.549561 (E_RNA) where: Base-Base interactions energy: -1321.099 where: short stacking energy: -594.304 Base-Backbone interact. energy: -2.576 local terms energy: -661.874642 where: bonds (distance) C4'-P energy: -104.800 bonds (distance) P-C4' energy: -139.490 flat angles C4'-P-C4' energy: -141.737 flat angles P-C4'-P energy: -94.513 tors. eta vs tors. theta energy: -181.334 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1813.456093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.456093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.167527 (E_RNA) where: Base-Base interactions energy: -1208.413 where: short stacking energy: -528.139 Base-Backbone interact. energy: -1.186 local terms energy: -616.568215 where: bonds (distance) C4'-P energy: -114.435 bonds (distance) P-C4' energy: -122.933 flat angles C4'-P-C4' energy: -130.305 flat angles P-C4'-P energy: -91.165 tors. eta vs tors. theta energy: -157.730 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1645.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.123260 (E_RNA) where: Base-Base interactions energy: -1065.444 where: short stacking energy: -445.235 Base-Backbone interact. energy: -1.742 local terms energy: -591.937509 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -120.920 flat angles C4'-P-C4' energy: -141.853 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -121.276 Dist. restrs. and SS energy: 13.860 (S_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: 67 Temperature: 1.200000 Total energy: -1541.026506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.026506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.262566 (E_RNA) where: Base-Base interactions energy: -960.529 where: short stacking energy: -428.852 Base-Backbone interact. energy: -2.518 local terms energy: -588.215329 where: bonds (distance) C4'-P energy: -113.581 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -123.670 flat angles P-C4'-P energy: -93.591 tors. eta vs tors. theta energy: -114.430 Dist. restrs. and SS energy: 10.236 (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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1426.009680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.009680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.112394 (E_RNA) where: Base-Base interactions energy: -950.014 where: short stacking energy: -397.890 Base-Backbone interact. energy: -1.446 local terms energy: -489.652819 where: bonds (distance) C4'-P energy: -106.583 bonds (distance) P-C4' energy: -123.799 flat angles C4'-P-C4' energy: -102.430 flat angles P-C4'-P energy: -73.018 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 15.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1314.848183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.848183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.328348 (E_RNA) where: Base-Base interactions energy: -877.309 where: short stacking energy: -340.202 Base-Backbone interact. energy: -2.072 local terms energy: -444.947062 where: bonds (distance) C4'-P energy: -108.282 bonds (distance) P-C4' energy: -102.069 flat angles C4'-P-C4' energy: -119.454 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 9.480 (S_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: 67 Temperature: 1.350000 Total energy: -1231.041468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.041468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.491009 (E_RNA) where: Base-Base interactions energy: -787.687 where: short stacking energy: -330.531 Base-Backbone interact. energy: 2.201 local terms energy: -461.005270 where: bonds (distance) C4'-P energy: -97.071 bonds (distance) P-C4' energy: -115.839 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -69.849 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 15.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2319.705691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.705691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.607491 (E_RNA) where: Base-Base interactions energy: -1522.134 where: short stacking energy: -710.459 Base-Backbone interact. energy: -1.797 local terms energy: -806.675938 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -157.168 flat angles C4'-P-C4' energy: -154.105 flat angles P-C4'-P energy: -113.292 tors. eta vs tors. theta energy: -234.003 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2120.325681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.325681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.516723 (E_RNA) where: Base-Base interactions energy: -1422.975 where: short stacking energy: -641.156 Base-Backbone interact. energy: -1.119 local terms energy: -704.422388 where: bonds (distance) C4'-P energy: -135.906 bonds (distance) P-C4' energy: -137.784 flat angles C4'-P-C4' energy: -142.311 flat angles P-C4'-P energy: -99.673 tors. eta vs tors. theta energy: -188.748 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2138.364765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.364765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.607312 (E_RNA) where: Base-Base interactions energy: -1444.953 where: short stacking energy: -612.992 Base-Backbone interact. energy: -1.691 local terms energy: -696.963418 where: bonds (distance) C4'-P energy: -125.699 bonds (distance) P-C4' energy: -148.128 flat angles C4'-P-C4' energy: -154.452 flat angles P-C4'-P energy: -94.808 tors. eta vs tors. theta energy: -173.877 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1967.620660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.620660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.424408 (E_RNA) where: Base-Base interactions energy: -1320.319 where: short stacking energy: -583.557 Base-Backbone interact. energy: -1.575 local terms energy: -647.530692 where: bonds (distance) C4'-P energy: -108.288 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -136.134 flat angles P-C4'-P energy: -91.390 tors. eta vs tors. theta energy: -180.261 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1807.816007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.816007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.320721 (E_RNA) where: Base-Base interactions energy: -1195.236 where: short stacking energy: -512.022 Base-Backbone interact. energy: -1.318 local terms energy: -622.766076 where: bonds (distance) C4'-P energy: -126.548 bonds (distance) P-C4' energy: -128.450 flat angles C4'-P-C4' energy: -139.920 flat angles P-C4'-P energy: -79.523 tors. eta vs tors. theta energy: -148.325 Dist. restrs. and SS energy: 11.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1668.378285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.378285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.617692 (E_RNA) where: Base-Base interactions energy: -1142.635 where: short stacking energy: -477.739 Base-Backbone interact. energy: 1.287 local terms energy: -542.269460 where: bonds (distance) C4'-P energy: -121.120 bonds (distance) P-C4' energy: -116.792 flat angles C4'-P-C4' energy: -107.319 flat angles P-C4'-P energy: -84.986 tors. eta vs tors. theta energy: -112.052 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1594.986736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.986736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.257540 (E_RNA) where: Base-Base interactions energy: -1022.052 where: short stacking energy: -460.657 Base-Backbone interact. energy: -1.691 local terms energy: -587.515032 where: bonds (distance) C4'-P energy: -114.622 bonds (distance) P-C4' energy: -119.087 flat angles C4'-P-C4' energy: -133.615 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -119.654 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1425.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.313010 (E_RNA) where: Base-Base interactions energy: -944.344 where: short stacking energy: -401.420 Base-Backbone interact. energy: 3.343 local terms energy: -496.311601 where: bonds (distance) C4'-P energy: -113.618 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -112.057 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1307.276117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.276117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.620684 (E_RNA) where: Base-Base interactions energy: -851.258 where: short stacking energy: -379.276 Base-Backbone interact. energy: 6.379 local terms energy: -472.742056 where: bonds (distance) C4'-P energy: -113.547 bonds (distance) P-C4' energy: -108.577 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -57.869 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: 10.345 (S_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: 68 Temperature: 1.350000 Total energy: -1262.593627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.593627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.422771 (E_RNA) where: Base-Base interactions energy: -806.235 where: short stacking energy: -332.503 Base-Backbone interact. energy: -1.337 local terms energy: -461.851236 where: bonds (distance) C4'-P energy: -113.530 bonds (distance) P-C4' energy: -91.092 flat angles C4'-P-C4' energy: -108.218 flat angles P-C4'-P energy: -66.504 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: 6.829 (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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2303.293767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.293767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.224839 (E_RNA) where: Base-Base interactions energy: -1564.623 where: short stacking energy: -700.189 Base-Backbone interact. energy: -2.034 local terms energy: -745.568358 where: bonds (distance) C4'-P energy: -137.822 bonds (distance) P-C4' energy: -127.672 flat angles C4'-P-C4' energy: -156.172 flat angles P-C4'-P energy: -106.093 tors. eta vs tors. theta energy: -217.810 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2219.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.488236 (E_RNA) where: Base-Base interactions energy: -1515.871 where: short stacking energy: -643.261 Base-Backbone interact. energy: -3.884 local terms energy: -703.732793 where: bonds (distance) C4'-P energy: -125.862 bonds (distance) P-C4' energy: -130.735 flat angles C4'-P-C4' energy: -152.152 flat angles P-C4'-P energy: -103.613 tors. eta vs tors. theta energy: -191.370 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2050.830650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.830650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.208309 (E_RNA) where: Base-Base interactions energy: -1387.422 where: short stacking energy: -556.167 Base-Backbone interact. energy: -6.312 local terms energy: -663.474408 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -134.603 flat angles C4'-P-C4' energy: -139.167 flat angles P-C4'-P energy: -92.182 tors. eta vs tors. theta energy: -169.617 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1999.204863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.204863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.410903 (E_RNA) where: Base-Base interactions energy: -1340.585 where: short stacking energy: -620.217 Base-Backbone interact. energy: -3.487 local terms energy: -658.338422 where: bonds (distance) C4'-P energy: -125.565 bonds (distance) P-C4' energy: -138.249 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -175.454 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1826.330271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.330271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.147195 (E_RNA) where: Base-Base interactions energy: -1196.557 where: short stacking energy: -534.514 Base-Backbone interact. energy: -0.365 local terms energy: -641.225162 where: bonds (distance) C4'-P energy: -115.324 bonds (distance) P-C4' energy: -136.020 flat angles C4'-P-C4' energy: -133.489 flat angles P-C4'-P energy: -95.907 tors. eta vs tors. theta energy: -160.484 Dist. restrs. and SS energy: 11.817 (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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1749.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.954025 (E_RNA) where: Base-Base interactions energy: -1195.055 where: short stacking energy: -535.515 Base-Backbone interact. energy: 6.035 local terms energy: -572.933952 where: bonds (distance) C4'-P energy: -98.248 bonds (distance) P-C4' energy: -112.995 flat angles C4'-P-C4' energy: -136.599 flat angles P-C4'-P energy: -93.258 tors. eta vs tors. theta energy: -131.835 Dist. restrs. and SS energy: 12.080 (S_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: 69 Temperature: 1.200000 Total energy: -1551.870408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.870408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.104861 (E_RNA) where: Base-Base interactions energy: -1033.007 where: short stacking energy: -434.124 Base-Backbone interact. energy: -0.950 local terms energy: -535.147931 where: bonds (distance) C4'-P energy: -106.306 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -137.526 flat angles P-C4'-P energy: -70.808 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 17.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1480.612628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.612628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.155772 (E_RNA) where: Base-Base interactions energy: -966.650 where: short stacking energy: -401.679 Base-Backbone interact. energy: -4.041 local terms energy: -523.465138 where: bonds (distance) C4'-P energy: -105.938 bonds (distance) P-C4' energy: -118.301 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -100.954 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1320.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.360651 (E_RNA) where: Base-Base interactions energy: -857.474 where: short stacking energy: -364.964 Base-Backbone interact. energy: -1.332 local terms energy: -470.554107 where: bonds (distance) C4'-P energy: -103.771 bonds (distance) P-C4' energy: -118.915 flat angles C4'-P-C4' energy: -103.506 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -80.788 Dist. restrs. and SS energy: 9.099 (S_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: 69 Temperature: 1.350000 Total energy: -1250.517465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.517465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.330705 (E_RNA) where: Base-Base interactions energy: -819.495 where: short stacking energy: -342.665 Base-Backbone interact. energy: -1.534 local terms energy: -437.301814 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -113.692 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2295.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.070825 (E_RNA) where: Base-Base interactions energy: -1544.520 where: short stacking energy: -691.990 Base-Backbone interact. energy: -2.124 local terms energy: -758.427272 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -126.671 flat angles C4'-P-C4' energy: -160.290 flat angles P-C4'-P energy: -111.491 tors. eta vs tors. theta energy: -220.117 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2244.042092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.042092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.352518 (E_RNA) where: Base-Base interactions energy: -1531.938 where: short stacking energy: -644.754 Base-Backbone interact. energy: 1.653 local terms energy: -719.067748 where: bonds (distance) C4'-P energy: -123.601 bonds (distance) P-C4' energy: -142.265 flat angles C4'-P-C4' energy: -146.977 flat angles P-C4'-P energy: -110.058 tors. eta vs tors. theta energy: -196.167 Dist. restrs. and SS energy: 5.310 (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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2069.010807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.010807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.588352 (E_RNA) where: Base-Base interactions energy: -1429.292 where: short stacking energy: -606.025 Base-Backbone interact. energy: 1.037 local terms energy: -649.333379 where: bonds (distance) C4'-P energy: -124.865 bonds (distance) P-C4' energy: -131.289 flat angles C4'-P-C4' energy: -147.669 flat angles P-C4'-P energy: -79.182 tors. eta vs tors. theta energy: -166.328 Dist. restrs. and SS energy: 8.578 (S_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: 70 Temperature: 1.050000 Total energy: -1981.335397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.335397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.426278 (E_RNA) where: Base-Base interactions energy: -1322.280 where: short stacking energy: -608.320 Base-Backbone interact. energy: -4.496 local terms energy: -658.649704 where: bonds (distance) C4'-P energy: -138.461 bonds (distance) P-C4' energy: -115.035 flat angles C4'-P-C4' energy: -136.153 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -183.783 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1795.091004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.091004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.888331 (E_RNA) where: Base-Base interactions energy: -1176.471 where: short stacking energy: -523.136 Base-Backbone interact. energy: -2.823 local terms energy: -630.595133 where: bonds (distance) C4'-P energy: -121.855 bonds (distance) P-C4' energy: -141.312 flat angles C4'-P-C4' energy: -136.955 flat angles P-C4'-P energy: -83.620 tors. eta vs tors. theta energy: -146.853 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1693.583154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.583154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.145552 (E_RNA) where: Base-Base interactions energy: -1135.167 where: short stacking energy: -473.316 Base-Backbone interact. energy: 0.446 local terms energy: -572.423946 where: bonds (distance) C4'-P energy: -129.813 bonds (distance) P-C4' energy: -115.117 flat angles C4'-P-C4' energy: -126.544 flat angles P-C4'-P energy: -85.943 tors. eta vs tors. theta energy: -115.007 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1594.955812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.955812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.504312 (E_RNA) where: Base-Base interactions energy: -1060.720 where: short stacking energy: -464.540 Base-Backbone interact. energy: 0.661 local terms energy: -550.445069 where: bonds (distance) C4'-P energy: -113.034 bonds (distance) P-C4' energy: -112.896 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -77.266 tors. eta vs tors. theta energy: -119.779 Dist. restrs. and SS energy: 15.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1488.049544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.049544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.631415 (E_RNA) where: Base-Base interactions energy: -974.074 where: short stacking energy: -402.011 Base-Backbone interact. energy: -0.919 local terms energy: -529.638720 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -136.131 flat angles C4'-P-C4' energy: -126.625 flat angles P-C4'-P energy: -79.579 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1370.392665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.392665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.264395 (E_RNA) where: Base-Base interactions energy: -862.507 where: short stacking energy: -387.900 Base-Backbone interact. energy: 2.323 local terms energy: -520.080764 where: bonds (distance) C4'-P energy: -114.827 bonds (distance) P-C4' energy: -122.960 flat angles C4'-P-C4' energy: -124.392 flat angles P-C4'-P energy: -75.946 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: 9.872 (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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1224.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.433171 (E_RNA) where: Base-Base interactions energy: -783.389 where: short stacking energy: -316.670 Base-Backbone interact. energy: -2.265 local terms energy: -452.778980 where: bonds (distance) C4'-P energy: -96.045 bonds (distance) P-C4' energy: -97.171 flat angles C4'-P-C4' energy: -100.772 flat angles P-C4'-P energy: -86.085 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 14.001 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2296.807965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.807965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.232464 (E_RNA) where: Base-Base interactions energy: -1543.164 where: short stacking energy: -702.785 Base-Backbone interact. energy: -2.640 local terms energy: -759.429226 where: bonds (distance) C4'-P energy: -136.217 bonds (distance) P-C4' energy: -147.010 flat angles C4'-P-C4' energy: -160.815 flat angles P-C4'-P energy: -101.167 tors. eta vs tors. theta energy: -214.220 Dist. restrs. and SS energy: 8.424 (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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2195.191118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.191118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.237930 (E_RNA) where: Base-Base interactions energy: -1502.411 where: short stacking energy: -617.911 Base-Backbone interact. energy: -5.019 local terms energy: -694.807280 where: bonds (distance) C4'-P energy: -120.430 bonds (distance) P-C4' energy: -139.404 flat angles C4'-P-C4' energy: -145.618 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -189.170 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1991.087960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.087960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.172063 (E_RNA) where: Base-Base interactions energy: -1348.663 where: short stacking energy: -587.840 Base-Backbone interact. energy: -6.385 local terms energy: -647.124012 where: bonds (distance) C4'-P energy: -122.837 bonds (distance) P-C4' energy: -128.277 flat angles C4'-P-C4' energy: -149.401 flat angles P-C4'-P energy: -84.122 tors. eta vs tors. theta energy: -162.487 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1971.304508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.304508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.974596 (E_RNA) where: Base-Base interactions energy: -1308.050 where: short stacking energy: -559.635 Base-Backbone interact. energy: -6.026 local terms energy: -662.899451 where: bonds (distance) C4'-P energy: -119.564 bonds (distance) P-C4' energy: -132.256 flat angles C4'-P-C4' energy: -141.181 flat angles P-C4'-P energy: -100.775 tors. eta vs tors. theta energy: -169.123 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1801.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.783411 (E_RNA) where: Base-Base interactions energy: -1173.939 where: short stacking energy: -510.512 Base-Backbone interact. energy: 1.212 local terms energy: -637.056212 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -136.685 flat angles P-C4'-P energy: -93.297 tors. eta vs tors. theta energy: -150.261 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1728.929430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.929430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.678442 (E_RNA) where: Base-Base interactions energy: -1150.359 where: short stacking energy: -477.566 Base-Backbone interact. energy: 10.680 local terms energy: -602.999753 where: bonds (distance) C4'-P energy: -123.391 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -136.396 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -139.224 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1690.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.585292 (E_RNA) where: Base-Base interactions energy: -1109.249 where: short stacking energy: -486.980 Base-Backbone interact. energy: -1.302 local terms energy: -590.034256 where: bonds (distance) C4'-P energy: -116.953 bonds (distance) P-C4' energy: -122.563 flat angles C4'-P-C4' energy: -129.260 flat angles P-C4'-P energy: -94.168 tors. eta vs tors. theta energy: -127.090 Dist. restrs. and SS energy: 10.269 (S_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: 71 Temperature: 1.250000 Total energy: -1431.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.043576 (E_RNA) where: Base-Base interactions energy: -913.269 where: short stacking energy: -391.302 Base-Backbone interact. energy: -2.967 local terms energy: -529.808036 where: bonds (distance) C4'-P energy: -115.379 bonds (distance) P-C4' energy: -121.286 flat angles C4'-P-C4' energy: -128.215 flat angles P-C4'-P energy: -76.589 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 14.725 (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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1327.678318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.678318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.937894 (E_RNA) where: Base-Base interactions energy: -876.223 where: short stacking energy: -392.014 Base-Backbone interact. energy: -0.982 local terms energy: -461.733249 where: bonds (distance) C4'-P energy: -89.960 bonds (distance) P-C4' energy: -101.554 flat angles C4'-P-C4' energy: -97.009 flat angles P-C4'-P energy: -92.901 tors. eta vs tors. theta energy: -80.310 Dist. restrs. and SS energy: 11.260 (S_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: 71 Temperature: 1.350000 Total energy: -1248.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.826901 (E_RNA) where: Base-Base interactions energy: -803.364 where: short stacking energy: -322.244 Base-Backbone interact. energy: 1.104 local terms energy: -456.566233 where: bonds (distance) C4'-P energy: -93.282 bonds (distance) P-C4' energy: -123.842 flat angles C4'-P-C4' energy: -119.667 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2264.044563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.044563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.626789 (E_RNA) where: Base-Base interactions energy: -1547.861 where: short stacking energy: -674.837 Base-Backbone interact. energy: -3.154 local terms energy: -722.611397 where: bonds (distance) C4'-P energy: -131.238 bonds (distance) P-C4' energy: -133.242 flat angles C4'-P-C4' energy: -143.590 flat angles P-C4'-P energy: -114.450 tors. eta vs tors. theta energy: -200.090 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2235.573529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.573529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.415679 (E_RNA) where: Base-Base interactions energy: -1531.409 where: short stacking energy: -632.470 Base-Backbone interact. energy: -7.034 local terms energy: -703.972947 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -132.915 flat angles C4'-P-C4' energy: -146.987 flat angles P-C4'-P energy: -101.345 tors. eta vs tors. theta energy: -191.235 Dist. restrs. and SS energy: 6.842 (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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2040.617656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.617656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.100056 (E_RNA) where: Base-Base interactions energy: -1369.229 where: short stacking energy: -578.883 Base-Backbone interact. energy: -2.878 local terms energy: -674.993385 where: bonds (distance) C4'-P energy: -136.620 bonds (distance) P-C4' energy: -120.946 flat angles C4'-P-C4' energy: -145.061 flat angles P-C4'-P energy: -101.596 tors. eta vs tors. theta energy: -170.771 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1982.632318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.632318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.135824 (E_RNA) where: Base-Base interactions energy: -1301.688 where: short stacking energy: -569.875 Base-Backbone interact. energy: -0.061 local terms energy: -684.387212 where: bonds (distance) C4'-P energy: -142.578 bonds (distance) P-C4' energy: -133.138 flat angles C4'-P-C4' energy: -148.201 flat angles P-C4'-P energy: -91.656 tors. eta vs tors. theta energy: -168.813 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1821.139471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.139471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.892121 (E_RNA) where: Base-Base interactions energy: -1213.084 where: short stacking energy: -529.218 Base-Backbone interact. energy: 0.764 local terms energy: -621.572880 where: bonds (distance) C4'-P energy: -107.494 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -135.992 flat angles P-C4'-P energy: -106.283 tors. eta vs tors. theta energy: -147.307 Dist. restrs. and SS energy: 12.753 (S_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: 72 Temperature: 1.150000 Total energy: -1711.728033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.728033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.373961 (E_RNA) where: Base-Base interactions energy: -1155.249 where: short stacking energy: -478.070 Base-Backbone interact. energy: -2.286 local terms energy: -568.839541 where: bonds (distance) C4'-P energy: -112.344 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -124.601 Dist. restrs. and SS energy: 14.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1645.383392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.383392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.409140 (E_RNA) where: Base-Base interactions energy: -1070.076 where: short stacking energy: -440.369 Base-Backbone interact. energy: 0.766 local terms energy: -584.098972 where: bonds (distance) C4'-P energy: -135.797 bonds (distance) P-C4' energy: -123.789 flat angles C4'-P-C4' energy: -119.661 flat angles P-C4'-P energy: -87.903 tors. eta vs tors. theta energy: -116.949 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1443.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.899134 (E_RNA) where: Base-Base interactions energy: -929.779 where: short stacking energy: -414.211 Base-Backbone interact. energy: -2.430 local terms energy: -529.689985 where: bonds (distance) C4'-P energy: -114.314 bonds (distance) P-C4' energy: -111.347 flat angles C4'-P-C4' energy: -135.399 flat angles P-C4'-P energy: -60.591 tors. eta vs tors. theta energy: -108.039 Dist. restrs. and SS energy: 18.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1217.741462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.741462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.915364 (E_RNA) where: Base-Base interactions energy: -744.997 where: short stacking energy: -299.228 Base-Backbone interact. energy: 0.188 local terms energy: -479.106410 where: bonds (distance) C4'-P energy: -113.008 bonds (distance) P-C4' energy: -113.470 flat angles C4'-P-C4' energy: -121.103 flat angles P-C4'-P energy: -89.208 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 6.174 (S_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: 72 Temperature: 1.350000 Total energy: -1178.824367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.824367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.735441 (E_RNA) where: Base-Base interactions energy: -730.876 where: short stacking energy: -312.229 Base-Backbone interact. energy: -2.685 local terms energy: -458.174798 where: bonds (distance) C4'-P energy: -118.326 bonds (distance) P-C4' energy: -116.788 flat angles C4'-P-C4' energy: -92.984 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2276.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.836488 (E_RNA) where: Base-Base interactions energy: -1527.333 where: short stacking energy: -677.841 Base-Backbone interact. energy: -3.460 local terms energy: -754.043739 where: bonds (distance) C4'-P energy: -143.987 bonds (distance) P-C4' energy: -139.572 flat angles C4'-P-C4' energy: -160.125 flat angles P-C4'-P energy: -102.947 tors. eta vs tors. theta energy: -207.413 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2231.671649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.814365 (E_RNA) where: Base-Base interactions energy: -1546.742 where: short stacking energy: -666.777 Base-Backbone interact. energy: -0.226 local terms energy: -690.845994 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -136.528 flat angles C4'-P-C4' energy: -144.105 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -190.838 Dist. restrs. and SS energy: 6.143 (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: 73 Temperature: 1.000000 Total energy: -2036.412887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.412887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.209394 (E_RNA) where: Base-Base interactions energy: -1396.210 where: short stacking energy: -600.648 Base-Backbone interact. energy: -1.173 local terms energy: -647.825998 where: bonds (distance) C4'-P energy: -134.160 bonds (distance) P-C4' energy: -125.891 flat angles C4'-P-C4' energy: -139.697 flat angles P-C4'-P energy: -80.003 tors. eta vs tors. theta energy: -168.076 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1978.283554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.283554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.647910 (E_RNA) where: Base-Base interactions energy: -1328.997 where: short stacking energy: -580.049 Base-Backbone interact. energy: -4.209 local terms energy: -649.441889 where: bonds (distance) C4'-P energy: -121.748 bonds (distance) P-C4' energy: -135.360 flat angles C4'-P-C4' energy: -144.893 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -168.590 Dist. restrs. and SS energy: 4.364 (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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1812.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.304903 (E_RNA) where: Base-Base interactions energy: -1208.522 where: short stacking energy: -517.373 Base-Backbone interact. energy: -1.038 local terms energy: -612.744807 where: bonds (distance) C4'-P energy: -121.991 bonds (distance) P-C4' energy: -122.209 flat angles C4'-P-C4' energy: -138.518 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -144.827 Dist. restrs. and SS energy: 9.380 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1689.588016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.947494 (E_RNA) where: Base-Base interactions energy: -1111.330 where: short stacking energy: -495.476 Base-Backbone interact. energy: 0.689 local terms energy: -591.306067 where: bonds (distance) C4'-P energy: -116.761 bonds (distance) P-C4' energy: -125.773 flat angles C4'-P-C4' energy: -124.106 flat angles P-C4'-P energy: -92.840 tors. eta vs tors. theta energy: -131.826 Dist. restrs. and SS energy: 12.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1668.435343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.435343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.887048 (E_RNA) where: Base-Base interactions energy: -1149.828 where: short stacking energy: -501.031 Base-Backbone interact. energy: 4.643 local terms energy: -533.701386 where: bonds (distance) C4'-P energy: -110.294 bonds (distance) P-C4' energy: -103.267 flat angles C4'-P-C4' energy: -121.874 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1394.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.845799 (E_RNA) where: Base-Base interactions energy: -896.607 where: short stacking energy: -390.145 Base-Backbone interact. energy: -2.058 local terms energy: -512.180746 where: bonds (distance) C4'-P energy: -119.756 bonds (distance) P-C4' energy: -105.833 flat angles C4'-P-C4' energy: -125.160 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: 16.396 (S_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: -1282.497449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.497449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.135268 (E_RNA) where: Base-Base interactions energy: -818.003 where: short stacking energy: -325.951 Base-Backbone interact. energy: 3.378 local terms energy: -480.509771 where: bonds (distance) C4'-P energy: -98.302 bonds (distance) P-C4' energy: -135.354 flat angles C4'-P-C4' energy: -110.880 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: 12.638 (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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1197.438523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.438523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.782210 (E_RNA) where: Base-Base interactions energy: -787.346 where: short stacking energy: -320.355 Base-Backbone interact. energy: 0.560 local terms energy: -430.995636 where: bonds (distance) C4'-P energy: -123.788 bonds (distance) P-C4' energy: -87.293 flat angles C4'-P-C4' energy: -102.960 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 20.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2299.162742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.162742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.864772 (E_RNA) where: Base-Base interactions energy: -1535.744 where: short stacking energy: -693.286 Base-Backbone interact. energy: -5.517 local terms energy: -767.604354 where: bonds (distance) C4'-P energy: -134.606 bonds (distance) P-C4' energy: -148.045 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -106.493 tors. eta vs tors. theta energy: -218.580 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2229.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.023951 (E_RNA) where: Base-Base interactions energy: -1489.881 where: short stacking energy: -645.486 Base-Backbone interact. energy: -6.811 local terms energy: -738.332503 where: bonds (distance) C4'-P energy: -138.183 bonds (distance) P-C4' energy: -136.413 flat angles C4'-P-C4' energy: -156.430 flat angles P-C4'-P energy: -108.846 tors. eta vs tors. theta energy: -198.461 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2042.888016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.888016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.599932 (E_RNA) where: Base-Base interactions energy: -1406.034 where: short stacking energy: -581.479 Base-Backbone interact. energy: 1.316 local terms energy: -647.881765 where: bonds (distance) C4'-P energy: -109.227 bonds (distance) P-C4' energy: -129.628 flat angles C4'-P-C4' energy: -147.068 flat angles P-C4'-P energy: -109.064 tors. eta vs tors. theta energy: -152.895 Dist. restrs. and SS energy: 9.712 (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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2001.139542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.139542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.849604 (E_RNA) where: Base-Base interactions energy: -1336.423 where: short stacking energy: -590.580 Base-Backbone interact. energy: -1.642 local terms energy: -667.784807 where: bonds (distance) C4'-P energy: -132.376 bonds (distance) P-C4' energy: -131.365 flat angles C4'-P-C4' energy: -147.951 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -164.858 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1870.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.170786 (E_RNA) where: Base-Base interactions energy: -1233.534 where: short stacking energy: -539.445 Base-Backbone interact. energy: -3.556 local terms energy: -642.080158 where: bonds (distance) C4'-P energy: -119.401 bonds (distance) P-C4' energy: -136.792 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -91.654 tors. eta vs tors. theta energy: -153.634 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1732.954672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.954672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.873481 (E_RNA) where: Base-Base interactions energy: -1159.894 where: short stacking energy: -513.123 Base-Backbone interact. energy: -3.458 local terms energy: -580.521473 where: bonds (distance) C4'-P energy: -120.399 bonds (distance) P-C4' energy: -113.558 flat angles C4'-P-C4' energy: -138.487 flat angles P-C4'-P energy: -75.044 tors. eta vs tors. theta energy: -133.034 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1604.417555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.417555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.412373 (E_RNA) where: Base-Base interactions energy: -1063.228 where: short stacking energy: -433.750 Base-Backbone interact. energy: -5.181 local terms energy: -547.002872 where: bonds (distance) C4'-P energy: -126.514 bonds (distance) P-C4' energy: -133.659 flat angles C4'-P-C4' energy: -109.017 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -107.663 Dist. restrs. and SS energy: 10.995 (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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1383.882898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.882898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.951706 (E_RNA) where: Base-Base interactions energy: -896.223 where: short stacking energy: -410.160 Base-Backbone interact. energy: 1.870 local terms energy: -514.598712 where: bonds (distance) C4'-P energy: -112.857 bonds (distance) P-C4' energy: -111.253 flat angles C4'-P-C4' energy: -121.839 flat angles P-C4'-P energy: -73.247 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: 25.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1340.843984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.843984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.090400 (E_RNA) where: Base-Base interactions energy: -871.242 where: short stacking energy: -381.418 Base-Backbone interact. energy: -1.242 local terms energy: -485.606049 where: bonds (distance) C4'-P energy: -95.385 bonds (distance) P-C4' energy: -105.105 flat angles C4'-P-C4' energy: -139.423 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -90.641 Dist. restrs. and SS energy: 17.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1224.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.170716 (E_RNA) where: Base-Base interactions energy: -769.299 where: short stacking energy: -331.762 Base-Backbone interact. energy: 3.409 local terms energy: -469.280745 where: bonds (distance) C4'-P energy: -111.052 bonds (distance) P-C4' energy: -112.453 flat angles C4'-P-C4' energy: -108.770 flat angles P-C4'-P energy: -60.134 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 10.211 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2321.846295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.846295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.686375 (E_RNA) where: Base-Base interactions energy: -1574.648 where: short stacking energy: -704.603 Base-Backbone interact. energy: -3.521 local terms energy: -754.517417 where: bonds (distance) C4'-P energy: -125.521 bonds (distance) P-C4' energy: -143.336 flat angles C4'-P-C4' energy: -157.935 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -227.423 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2228.088817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.088817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.082201 (E_RNA) where: Base-Base interactions energy: -1516.661 where: short stacking energy: -644.699 Base-Backbone interact. energy: -1.689 local terms energy: -715.732300 where: bonds (distance) C4'-P energy: -139.851 bonds (distance) P-C4' energy: -137.867 flat angles C4'-P-C4' energy: -155.032 flat angles P-C4'-P energy: -92.971 tors. eta vs tors. theta energy: -190.012 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2060.427176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.427176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.773606 (E_RNA) where: Base-Base interactions energy: -1392.482 where: short stacking energy: -585.923 Base-Backbone interact. energy: -4.596 local terms energy: -671.696014 where: bonds (distance) C4'-P energy: -123.109 bonds (distance) P-C4' energy: -125.761 flat angles C4'-P-C4' energy: -158.699 flat angles P-C4'-P energy: -94.744 tors. eta vs tors. theta energy: -169.383 Dist. restrs. and SS energy: 8.346 (S_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: 75 Temperature: 1.050000 Total energy: -1994.647311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.647311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.103883 (E_RNA) where: Base-Base interactions energy: -1328.746 where: short stacking energy: -593.050 Base-Backbone interact. energy: -1.637 local terms energy: -668.721513 where: bonds (distance) C4'-P energy: -131.336 bonds (distance) P-C4' energy: -122.822 flat angles C4'-P-C4' energy: -145.521 flat angles P-C4'-P energy: -102.298 tors. eta vs tors. theta energy: -166.744 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1836.037547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.037547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.573298 (E_RNA) where: Base-Base interactions energy: -1236.630 where: short stacking energy: -538.122 Base-Backbone interact. energy: -2.217 local terms energy: -604.726560 where: bonds (distance) C4'-P energy: -103.384 bonds (distance) P-C4' energy: -122.583 flat angles C4'-P-C4' energy: -141.550 flat angles P-C4'-P energy: -87.996 tors. eta vs tors. theta energy: -149.213 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1760.213999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.213999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.254463 (E_RNA) where: Base-Base interactions energy: -1149.984 where: short stacking energy: -496.768 Base-Backbone interact. energy: -2.336 local terms energy: -610.934188 where: bonds (distance) C4'-P energy: -128.013 bonds (distance) P-C4' energy: -132.676 flat angles C4'-P-C4' energy: -142.862 flat angles P-C4'-P energy: -86.175 tors. eta vs tors. theta energy: -121.209 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1624.288609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.288609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.388900 (E_RNA) where: Base-Base interactions energy: -1095.178 where: short stacking energy: -448.261 Base-Backbone interact. energy: 1.140 local terms energy: -540.350436 where: bonds (distance) C4'-P energy: -126.746 bonds (distance) P-C4' energy: -99.319 flat angles C4'-P-C4' energy: -117.132 flat angles P-C4'-P energy: -86.082 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: 10.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1381.534201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.534201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.081083 (E_RNA) where: Base-Base interactions energy: -888.703 where: short stacking energy: -388.193 Base-Backbone interact. energy: 0.735 local terms energy: -503.113199 where: bonds (distance) C4'-P energy: -104.934 bonds (distance) P-C4' energy: -109.861 flat angles C4'-P-C4' energy: -125.833 flat angles P-C4'-P energy: -78.156 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: 9.547 (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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1305.246661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.246661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.436051 (E_RNA) where: Base-Base interactions energy: -847.867 where: short stacking energy: -360.467 Base-Backbone interact. energy: -1.690 local terms energy: -482.879500 where: bonds (distance) C4'-P energy: -114.159 bonds (distance) P-C4' energy: -98.488 flat angles C4'-P-C4' energy: -120.883 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 27.189 (S_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: 75 Temperature: 1.350000 Total energy: -1237.705531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.705531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.316794 (E_RNA) where: Base-Base interactions energy: -802.996 where: short stacking energy: -342.809 Base-Backbone interact. energy: 3.072 local terms energy: -447.392520 where: bonds (distance) C4'-P energy: -114.407 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2281.612647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.143210 (E_RNA) where: Base-Base interactions energy: -1510.691 where: short stacking energy: -648.880 Base-Backbone interact. energy: -5.248 local terms energy: -776.203784 where: bonds (distance) C4'-P energy: -141.776 bonds (distance) P-C4' energy: -142.605 flat angles C4'-P-C4' energy: -171.515 flat angles P-C4'-P energy: -114.903 tors. eta vs tors. theta energy: -205.405 Dist. restrs. and SS energy: 10.531 (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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2199.526432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.526432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.797725 (E_RNA) where: Base-Base interactions energy: -1511.356 where: short stacking energy: -634.912 Base-Backbone interact. energy: 6.433 local terms energy: -699.874808 where: bonds (distance) C4'-P energy: -126.059 bonds (distance) P-C4' energy: -144.111 flat angles C4'-P-C4' energy: -144.390 flat angles P-C4'-P energy: -95.143 tors. eta vs tors. theta energy: -190.171 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2038.590196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.590196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.867300 (E_RNA) where: Base-Base interactions energy: -1364.600 where: short stacking energy: -575.758 Base-Backbone interact. energy: -3.335 local terms energy: -680.932522 where: bonds (distance) C4'-P energy: -133.841 bonds (distance) P-C4' energy: -135.691 flat angles C4'-P-C4' energy: -151.977 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -165.270 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2001.086751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.086751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.015986 (E_RNA) where: Base-Base interactions energy: -1366.826 where: short stacking energy: -593.150 Base-Backbone interact. energy: -4.353 local terms energy: -632.836750 where: bonds (distance) C4'-P energy: -91.039 bonds (distance) P-C4' energy: -125.173 flat angles C4'-P-C4' energy: -150.795 flat angles P-C4'-P energy: -91.082 tors. eta vs tors. theta energy: -174.748 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1849.629742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.629742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.464128 (E_RNA) where: Base-Base interactions energy: -1240.644 where: short stacking energy: -533.539 Base-Backbone interact. energy: -3.332 local terms energy: -611.488738 where: bonds (distance) C4'-P energy: -111.161 bonds (distance) P-C4' energy: -130.946 flat angles C4'-P-C4' energy: -145.102 flat angles P-C4'-P energy: -79.425 tors. eta vs tors. theta energy: -144.855 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1727.849393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.849393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.916663 (E_RNA) where: Base-Base interactions energy: -1148.828 where: short stacking energy: -458.496 Base-Backbone interact. energy: -3.979 local terms energy: -583.109662 where: bonds (distance) C4'-P energy: -126.535 bonds (distance) P-C4' energy: -115.364 flat angles C4'-P-C4' energy: -136.798 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -115.061 Dist. restrs. and SS energy: 8.067 (S_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: 76 Temperature: 1.200000 Total energy: -1628.436396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.436396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.136035 (E_RNA) where: Base-Base interactions energy: -1092.861 where: short stacking energy: -447.780 Base-Backbone interact. energy: -0.916 local terms energy: -547.359267 where: bonds (distance) C4'-P energy: -127.599 bonds (distance) P-C4' energy: -100.826 flat angles C4'-P-C4' energy: -131.619 flat angles P-C4'-P energy: -79.846 tors. eta vs tors. theta energy: -107.470 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1413.197813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.648117 (E_RNA) where: Base-Base interactions energy: -938.240 where: short stacking energy: -414.508 Base-Backbone interact. energy: 10.102 local terms energy: -489.510186 where: bonds (distance) C4'-P energy: -123.275 bonds (distance) P-C4' energy: -104.591 flat angles C4'-P-C4' energy: -109.317 flat angles P-C4'-P energy: -63.597 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1323.473430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.473430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.942790 (E_RNA) where: Base-Base interactions energy: -865.792 where: short stacking energy: -362.535 Base-Backbone interact. energy: 1.390 local terms energy: -461.540378 where: bonds (distance) C4'-P energy: -105.812 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -106.575 flat angles P-C4'-P energy: -69.717 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1283.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.261104 (E_RNA) where: Base-Base interactions energy: -824.237 where: short stacking energy: -351.944 Base-Backbone interact. energy: -0.309 local terms energy: -490.714598 where: bonds (distance) C4'-P energy: -113.792 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -111.724 flat angles P-C4'-P energy: -73.052 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: 31.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2264.220062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.220062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.088113 (E_RNA) where: Base-Base interactions energy: -1508.284 where: short stacking energy: -682.102 Base-Backbone interact. energy: -1.165 local terms energy: -763.638788 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -145.358 flat angles C4'-P-C4' energy: -163.822 flat angles P-C4'-P energy: -93.186 tors. eta vs tors. theta energy: -219.262 Dist. restrs. and SS energy: 8.868 (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: 77 Temperature: 0.950000 Total energy: -2217.921007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.921007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.371829 (E_RNA) where: Base-Base interactions energy: -1501.718 where: short stacking energy: -634.121 Base-Backbone interact. energy: -5.014 local terms energy: -715.640368 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -145.058 flat angles C4'-P-C4' energy: -145.092 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -185.474 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2036.575747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.575747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.803696 (E_RNA) where: Base-Base interactions energy: -1356.167 where: short stacking energy: -577.209 Base-Backbone interact. energy: -3.034 local terms energy: -685.603096 where: bonds (distance) C4'-P energy: -130.436 bonds (distance) P-C4' energy: -140.901 flat angles C4'-P-C4' energy: -152.710 flat angles P-C4'-P energy: -92.537 tors. eta vs tors. theta energy: -169.020 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2052.501114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.501114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.083102 (E_RNA) where: Base-Base interactions energy: -1383.850 where: short stacking energy: -605.199 Base-Backbone interact. energy: 0.321 local terms energy: -672.553871 where: bonds (distance) C4'-P energy: -128.426 bonds (distance) P-C4' energy: -114.609 flat angles C4'-P-C4' energy: -145.387 flat angles P-C4'-P energy: -104.152 tors. eta vs tors. theta energy: -179.980 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1962.363270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.363270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.026005 (E_RNA) where: Base-Base interactions energy: -1309.539 where: short stacking energy: -577.329 Base-Backbone interact. energy: 1.741 local terms energy: -661.227093 where: bonds (distance) C4'-P energy: -117.490 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -150.243 flat angles P-C4'-P energy: -94.444 tors. eta vs tors. theta energy: -169.492 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1753.100474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.100474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.535421 (E_RNA) where: Base-Base interactions energy: -1176.225 where: short stacking energy: -466.799 Base-Backbone interact. energy: -2.097 local terms energy: -579.213645 where: bonds (distance) C4'-P energy: -131.213 bonds (distance) P-C4' energy: -109.437 flat angles C4'-P-C4' energy: -115.435 flat angles P-C4'-P energy: -85.823 tors. eta vs tors. theta energy: -137.305 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1626.163143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.656079 (E_RNA) where: Base-Base interactions energy: -1088.975 where: short stacking energy: -436.377 Base-Backbone interact. energy: -0.519 local terms energy: -551.161916 where: bonds (distance) C4'-P energy: -105.088 bonds (distance) P-C4' energy: -131.850 flat angles C4'-P-C4' energy: -127.849 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -111.979 Dist. restrs. and SS energy: 14.493 (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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1470.295880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.334649 (E_RNA) where: Base-Base interactions energy: -935.227 where: short stacking energy: -406.955 Base-Backbone interact. energy: -2.351 local terms energy: -535.756284 where: bonds (distance) C4'-P energy: -113.785 bonds (distance) P-C4' energy: -128.602 flat angles C4'-P-C4' energy: -125.637 flat angles P-C4'-P energy: -68.873 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1328.738425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.738425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.796103 (E_RNA) where: Base-Base interactions energy: -859.119 where: short stacking energy: -372.996 Base-Backbone interact. energy: -3.407 local terms energy: -478.269423 where: bonds (distance) C4'-P energy: -103.059 bonds (distance) P-C4' energy: -124.400 flat angles C4'-P-C4' energy: -117.558 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1123.439178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.439178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.796199 (E_RNA) where: Base-Base interactions energy: -710.704 where: short stacking energy: -336.051 Base-Backbone interact. energy: 1.416 local terms energy: -456.507510 where: bonds (distance) C4'-P energy: -106.528 bonds (distance) P-C4' energy: -115.961 flat angles C4'-P-C4' energy: -118.422 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 42.357 (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: 78 Temperature: 0.900000 Total energy: -2273.581679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.581679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.309177 (E_RNA) where: Base-Base interactions energy: -1554.072 where: short stacking energy: -647.043 Base-Backbone interact. energy: -3.201 local terms energy: -721.036524 where: bonds (distance) C4'-P energy: -141.003 bonds (distance) P-C4' energy: -134.092 flat angles C4'-P-C4' energy: -153.456 flat angles P-C4'-P energy: -97.619 tors. eta vs tors. theta energy: -194.865 Dist. restrs. and SS energy: 4.727 (S_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: 78 Temperature: 0.950000 Total energy: -2238.990695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.068864 (E_RNA) where: Base-Base interactions energy: -1516.114 where: short stacking energy: -668.002 Base-Backbone interact. energy: -2.278 local terms energy: -729.677167 where: bonds (distance) C4'-P energy: -147.519 bonds (distance) P-C4' energy: -128.678 flat angles C4'-P-C4' energy: -152.723 flat angles P-C4'-P energy: -108.716 tors. eta vs tors. theta energy: -192.041 Dist. restrs. and SS energy: 9.078 (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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2034.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.302365 (E_RNA) where: Base-Base interactions energy: -1359.502 where: short stacking energy: -565.675 Base-Backbone interact. energy: -0.903 local terms energy: -680.897070 where: bonds (distance) C4'-P energy: -135.385 bonds (distance) P-C4' energy: -138.092 flat angles C4'-P-C4' energy: -161.454 flat angles P-C4'-P energy: -80.585 tors. eta vs tors. theta energy: -165.383 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1980.521097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.521097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.632866 (E_RNA) where: Base-Base interactions energy: -1326.848 where: short stacking energy: -570.130 Base-Backbone interact. energy: -0.433 local terms energy: -655.352398 where: bonds (distance) C4'-P energy: -116.968 bonds (distance) P-C4' energy: -135.506 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -89.743 tors. eta vs tors. theta energy: -186.986 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1889.766598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.766598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.157879 (E_RNA) where: Base-Base interactions energy: -1251.332 where: short stacking energy: -528.982 Base-Backbone interact. energy: -2.984 local terms energy: -638.842277 where: bonds (distance) C4'-P energy: -120.812 bonds (distance) P-C4' energy: -109.867 flat angles C4'-P-C4' energy: -150.312 flat angles P-C4'-P energy: -94.232 tors. eta vs tors. theta energy: -163.620 Dist. restrs. and SS energy: 3.391 (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: 78 Temperature: 1.150000 Total energy: -1726.578995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.578995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.929532 (E_RNA) where: Base-Base interactions energy: -1166.934 where: short stacking energy: -506.822 Base-Backbone interact. energy: -2.795 local terms energy: -563.200564 where: bonds (distance) C4'-P energy: -117.268 bonds (distance) P-C4' energy: -106.963 flat angles C4'-P-C4' energy: -122.988 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -124.654 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1639.472138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.472138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.169962 (E_RNA) where: Base-Base interactions energy: -1108.570 where: short stacking energy: -473.980 Base-Backbone interact. energy: 1.383 local terms energy: -542.982968 where: bonds (distance) C4'-P energy: -124.553 bonds (distance) P-C4' energy: -109.530 flat angles C4'-P-C4' energy: -120.733 flat angles P-C4'-P energy: -66.494 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1426.446944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.446944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.213000 (E_RNA) where: Base-Base interactions energy: -935.672 where: short stacking energy: -382.178 Base-Backbone interact. energy: -1.170 local terms energy: -493.371249 where: bonds (distance) C4'-P energy: -113.613 bonds (distance) P-C4' energy: -119.006 flat angles C4'-P-C4' energy: -121.291 flat angles P-C4'-P energy: -54.604 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1314.101668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.101668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.207088 (E_RNA) where: Base-Base interactions energy: -824.513 where: short stacking energy: -358.706 Base-Backbone interact. energy: 1.834 local terms energy: -502.528240 where: bonds (distance) C4'-P energy: -112.026 bonds (distance) P-C4' energy: -118.035 flat angles C4'-P-C4' energy: -118.793 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: 11.105 (S_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: 78 Temperature: 1.350000 Total energy: -1187.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.088305 (E_RNA) where: Base-Base interactions energy: -733.683 where: short stacking energy: -291.966 Base-Backbone interact. energy: 2.002 local terms energy: -486.407315 where: bonds (distance) C4'-P energy: -122.384 bonds (distance) P-C4' energy: -121.395 flat angles C4'-P-C4' energy: -99.351 flat angles P-C4'-P energy: -76.615 tors. eta vs tors. theta energy: -66.661 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2286.287880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.287880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.365122 (E_RNA) where: Base-Base interactions energy: -1568.121 where: short stacking energy: -645.350 Base-Backbone interact. energy: 0.183 local terms energy: -728.426646 where: bonds (distance) C4'-P energy: -140.352 bonds (distance) P-C4' energy: -144.161 flat angles C4'-P-C4' energy: -154.095 flat angles P-C4'-P energy: -103.069 tors. eta vs tors. theta energy: -186.749 Dist. restrs. and SS energy: 10.077 (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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2165.224629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.224629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.878130 (E_RNA) where: Base-Base interactions energy: -1451.764 where: short stacking energy: -657.409 Base-Backbone interact. energy: -4.192 local terms energy: -720.922306 where: bonds (distance) C4'-P energy: -127.133 bonds (distance) P-C4' energy: -135.588 flat angles C4'-P-C4' energy: -157.374 flat angles P-C4'-P energy: -105.885 tors. eta vs tors. theta energy: -194.943 Dist. restrs. and SS energy: 11.654 (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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2044.945426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.945426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.629077 (E_RNA) where: Base-Base interactions energy: -1392.465 where: short stacking energy: -586.536 Base-Backbone interact. energy: -1.238 local terms energy: -659.925517 where: bonds (distance) C4'-P energy: -98.423 bonds (distance) P-C4' energy: -142.573 flat angles C4'-P-C4' energy: -156.822 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -172.992 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1938.689390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.689390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.277273 (E_RNA) where: Base-Base interactions energy: -1298.179 where: short stacking energy: -564.191 Base-Backbone interact. energy: 1.554 local terms energy: -653.652352 where: bonds (distance) C4'-P energy: -112.685 bonds (distance) P-C4' energy: -136.124 flat angles C4'-P-C4' energy: -147.153 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -162.060 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1917.141785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.141785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.915550 (E_RNA) where: Base-Base interactions energy: -1280.505 where: short stacking energy: -571.409 Base-Backbone interact. energy: -3.162 local terms energy: -638.249437 where: bonds (distance) C4'-P energy: -118.446 bonds (distance) P-C4' energy: -132.280 flat angles C4'-P-C4' energy: -141.906 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: -166.466 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1703.522253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.522253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.182343 (E_RNA) where: Base-Base interactions energy: -1131.835 where: short stacking energy: -487.611 Base-Backbone interact. energy: 1.185 local terms energy: -580.532734 where: bonds (distance) C4'-P energy: -110.892 bonds (distance) P-C4' energy: -111.371 flat angles C4'-P-C4' energy: -125.031 flat angles P-C4'-P energy: -93.213 tors. eta vs tors. theta energy: -140.024 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1594.697145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.697145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.225281 (E_RNA) where: Base-Base interactions energy: -1031.488 where: short stacking energy: -470.368 Base-Backbone interact. energy: -3.236 local terms energy: -572.501325 where: bonds (distance) C4'-P energy: -105.788 bonds (distance) P-C4' energy: -137.144 flat angles C4'-P-C4' energy: -127.751 flat angles P-C4'-P energy: -68.235 tors. eta vs tors. theta energy: -133.584 Dist. restrs. and SS energy: 12.528 (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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1435.461868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.461868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.711013 (E_RNA) where: Base-Base interactions energy: -949.331 where: short stacking energy: -412.369 Base-Backbone interact. energy: 8.432 local terms energy: -504.811818 where: bonds (distance) C4'-P energy: -121.493 bonds (distance) P-C4' energy: -91.215 flat angles C4'-P-C4' energy: -108.844 flat angles P-C4'-P energy: -81.086 tors. eta vs tors. theta energy: -102.174 Dist. restrs. and SS energy: 10.249 (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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1362.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.340318 (E_RNA) where: Base-Base interactions energy: -871.785 where: short stacking energy: -381.314 Base-Backbone interact. energy: 2.411 local terms energy: -501.966329 where: bonds (distance) C4'-P energy: -94.659 bonds (distance) P-C4' energy: -121.706 flat angles C4'-P-C4' energy: -123.024 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -91.532 Dist. restrs. and SS energy: 8.836 (S_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: 79 Temperature: 1.350000 Total energy: -1236.959766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.959766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.073745 (E_RNA) where: Base-Base interactions energy: -789.700 where: short stacking energy: -339.998 Base-Backbone interact. energy: -1.858 local terms energy: -464.515206 where: bonds (distance) C4'-P energy: -114.408 bonds (distance) P-C4' energy: -111.883 flat angles C4'-P-C4' energy: -123.222 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 19.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2285.966045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.966045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.796583 (E_RNA) where: Base-Base interactions energy: -1549.852 where: short stacking energy: -631.323 Base-Backbone interact. energy: -6.512 local terms energy: -734.433320 where: bonds (distance) C4'-P energy: -145.910 bonds (distance) P-C4' energy: -146.165 flat angles C4'-P-C4' energy: -153.551 flat angles P-C4'-P energy: -102.692 tors. eta vs tors. theta energy: -186.115 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2180.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.763081 (E_RNA) where: Base-Base interactions energy: -1460.346 where: short stacking energy: -660.528 Base-Backbone interact. energy: -1.041 local terms energy: -728.376108 where: bonds (distance) C4'-P energy: -122.636 bonds (distance) P-C4' energy: -138.165 flat angles C4'-P-C4' energy: -171.106 flat angles P-C4'-P energy: -106.961 tors. eta vs tors. theta energy: -189.509 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2056.929490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.929490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.767931 (E_RNA) where: Base-Base interactions energy: -1395.256 where: short stacking energy: -592.556 Base-Backbone interact. energy: -5.061 local terms energy: -666.451291 where: bonds (distance) C4'-P energy: -121.364 bonds (distance) P-C4' energy: -132.021 flat angles C4'-P-C4' energy: -141.750 flat angles P-C4'-P energy: -93.642 tors. eta vs tors. theta energy: -177.674 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1964.812938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.812938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.516177 (E_RNA) where: Base-Base interactions energy: -1335.240 where: short stacking energy: -566.110 Base-Backbone interact. energy: -2.548 local terms energy: -637.727830 where: bonds (distance) C4'-P energy: -123.749 bonds (distance) P-C4' energy: -109.188 flat angles C4'-P-C4' energy: -139.941 flat angles P-C4'-P energy: -92.610 tors. eta vs tors. theta energy: -172.238 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1969.403653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.403653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.954737 (E_RNA) where: Base-Base interactions energy: -1302.711 where: short stacking energy: -568.503 Base-Backbone interact. energy: -1.297 local terms energy: -668.946479 where: bonds (distance) C4'-P energy: -127.382 bonds (distance) P-C4' energy: -131.739 flat angles C4'-P-C4' energy: -146.200 flat angles P-C4'-P energy: -88.249 tors. eta vs tors. theta energy: -175.376 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1679.639133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.639133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.598079 (E_RNA) where: Base-Base interactions energy: -1096.274 where: short stacking energy: -473.384 Base-Backbone interact. energy: 1.558 local terms energy: -592.882128 where: bonds (distance) C4'-P energy: -125.091 bonds (distance) P-C4' energy: -126.018 flat angles C4'-P-C4' energy: -122.852 flat angles P-C4'-P energy: -94.305 tors. eta vs tors. theta energy: -124.616 Dist. restrs. and SS energy: 7.959 (S_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: 80 Temperature: 1.200000 Total energy: -1608.205844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.205844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.364115 (E_RNA) where: Base-Base interactions energy: -1104.689 where: short stacking energy: -473.225 Base-Backbone interact. energy: 2.934 local terms energy: -520.609173 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -105.501 flat angles C4'-P-C4' energy: -117.161 flat angles P-C4'-P energy: -82.137 tors. eta vs tors. theta energy: -111.315 Dist. restrs. and SS energy: 14.158 (S_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: 80 Temperature: 1.250000 Total energy: -1409.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.876965 (E_RNA) where: Base-Base interactions energy: -906.925 where: short stacking energy: -382.402 Base-Backbone interact. energy: -4.836 local terms energy: -505.116082 where: bonds (distance) C4'-P energy: -104.688 bonds (distance) P-C4' energy: -118.422 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -86.059 Dist. restrs. and SS energy: 7.530 (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: 80 Temperature: 1.300000 Total energy: -1298.069730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.069730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.731626 (E_RNA) where: Base-Base interactions energy: -836.015 where: short stacking energy: -368.610 Base-Backbone interact. energy: -3.089 local terms energy: -470.628309 where: bonds (distance) C4'-P energy: -110.595 bonds (distance) P-C4' energy: -92.030 flat angles C4'-P-C4' energy: -117.352 flat angles P-C4'-P energy: -72.189 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1126.615542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.615542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.874581 (E_RNA) where: Base-Base interactions energy: -723.825 where: short stacking energy: -296.547 Base-Backbone interact. energy: 1.959 local terms energy: -434.008809 where: bonds (distance) C4'-P energy: -117.702 bonds (distance) P-C4' energy: -108.099 flat angles C4'-P-C4' energy: -109.632 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 29.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2287.176258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.176258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.653662 (E_RNA) where: Base-Base interactions energy: -1562.342 where: short stacking energy: -646.088 Base-Backbone interact. energy: -6.347 local terms energy: -724.964138 where: bonds (distance) C4'-P energy: -138.292 bonds (distance) P-C4' energy: -129.030 flat angles C4'-P-C4' energy: -156.123 flat angles P-C4'-P energy: -110.692 tors. eta vs tors. theta energy: -190.828 Dist. restrs. and SS energy: 6.477 (S_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: 81 Temperature: 0.950000 Total energy: -2141.616622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.616622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.138282 (E_RNA) where: Base-Base interactions energy: -1432.076 where: short stacking energy: -639.749 Base-Backbone interact. energy: -3.129 local terms energy: -715.932605 where: bonds (distance) C4'-P energy: -159.591 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -145.810 flat angles P-C4'-P energy: -91.746 tors. eta vs tors. theta energy: -179.256 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2050.986692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.986692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.166809 (E_RNA) where: Base-Base interactions energy: -1378.814 where: short stacking energy: -591.386 Base-Backbone interact. energy: -3.070 local terms energy: -674.283300 where: bonds (distance) C4'-P energy: -114.585 bonds (distance) P-C4' energy: -125.090 flat angles C4'-P-C4' energy: -158.319 flat angles P-C4'-P energy: -104.592 tors. eta vs tors. theta energy: -171.698 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1971.430264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.430264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.968456 (E_RNA) where: Base-Base interactions energy: -1339.804 where: short stacking energy: -567.714 Base-Backbone interact. energy: -2.600 local terms energy: -633.564100 where: bonds (distance) C4'-P energy: -113.629 bonds (distance) P-C4' energy: -140.333 flat angles C4'-P-C4' energy: -129.597 flat angles P-C4'-P energy: -87.829 tors. eta vs tors. theta energy: -162.176 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1928.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.379170 (E_RNA) where: Base-Base interactions energy: -1290.814 where: short stacking energy: -551.685 Base-Backbone interact. energy: 0.347 local terms energy: -646.911897 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -129.177 flat angles C4'-P-C4' energy: -143.678 flat angles P-C4'-P energy: -88.702 tors. eta vs tors. theta energy: -162.502 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1665.681835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.554094 (E_RNA) where: Base-Base interactions energy: -1085.274 where: short stacking energy: -449.243 Base-Backbone interact. energy: -4.860 local terms energy: -586.419451 where: bonds (distance) C4'-P energy: -120.692 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -129.236 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -135.575 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1620.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.857808 (E_RNA) where: Base-Base interactions energy: -1070.883 where: short stacking energy: -455.293 Base-Backbone interact. energy: 0.623 local terms energy: -565.598199 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -128.109 flat angles C4'-P-C4' energy: -131.970 flat angles P-C4'-P energy: -80.527 tors. eta vs tors. theta energy: -106.065 Dist. restrs. and SS energy: 14.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1434.843093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.843093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.757100 (E_RNA) where: Base-Base interactions energy: -912.912 where: short stacking energy: -397.905 Base-Backbone interact. energy: 1.810 local terms energy: -530.654753 where: bonds (distance) C4'-P energy: -108.901 bonds (distance) P-C4' energy: -102.780 flat angles C4'-P-C4' energy: -113.783 flat angles P-C4'-P energy: -97.592 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 6.914 (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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1280.794566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.794566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.829760 (E_RNA) where: Base-Base interactions energy: -796.193 where: short stacking energy: -318.518 Base-Backbone interact. energy: 6.551 local terms energy: -498.187654 where: bonds (distance) C4'-P energy: -125.838 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -122.845 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1152.277861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.277861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.443962 (E_RNA) where: Base-Base interactions energy: -753.798 where: short stacking energy: -309.901 Base-Backbone interact. energy: -0.966 local terms energy: -425.679826 where: bonds (distance) C4'-P energy: -112.503 bonds (distance) P-C4' energy: -114.135 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 28.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2267.863238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.863238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.935208 (E_RNA) where: Base-Base interactions energy: -1532.049 where: short stacking energy: -654.310 Base-Backbone interact. energy: -0.734 local terms energy: -743.152340 where: bonds (distance) C4'-P energy: -126.815 bonds (distance) P-C4' energy: -140.856 flat angles C4'-P-C4' energy: -158.656 flat angles P-C4'-P energy: -115.689 tors. eta vs tors. theta energy: -201.137 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2163.158056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.158056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.167066 (E_RNA) where: Base-Base interactions energy: -1450.390 where: short stacking energy: -616.123 Base-Backbone interact. energy: -3.795 local terms energy: -718.982192 where: bonds (distance) C4'-P energy: -134.467 bonds (distance) P-C4' energy: -152.893 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -100.810 tors. eta vs tors. theta energy: -185.111 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2077.577064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.577064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.554046 (E_RNA) where: Base-Base interactions energy: -1417.638 where: short stacking energy: -629.574 Base-Backbone interact. energy: -3.779 local terms energy: -666.136950 where: bonds (distance) C4'-P energy: -116.207 bonds (distance) P-C4' energy: -112.008 flat angles C4'-P-C4' energy: -148.880 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -188.512 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2008.789240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.789240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.339582 (E_RNA) where: Base-Base interactions energy: -1337.319 where: short stacking energy: -568.837 Base-Backbone interact. energy: -0.295 local terms energy: -674.725712 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -128.522 flat angles C4'-P-C4' energy: -144.392 flat angles P-C4'-P energy: -93.091 tors. eta vs tors. theta energy: -181.738 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1835.785464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.785464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.492232 (E_RNA) where: Base-Base interactions energy: -1217.209 where: short stacking energy: -527.017 Base-Backbone interact. energy: -2.512 local terms energy: -624.770844 where: bonds (distance) C4'-P energy: -129.618 bonds (distance) P-C4' energy: -128.023 flat angles C4'-P-C4' energy: -143.641 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -153.608 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1685.821799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.821799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.182648 (E_RNA) where: Base-Base interactions energy: -1106.849 where: short stacking energy: -508.669 Base-Backbone interact. energy: 2.522 local terms energy: -589.856518 where: bonds (distance) C4'-P energy: -126.210 bonds (distance) P-C4' energy: -119.064 flat angles C4'-P-C4' energy: -130.740 flat angles P-C4'-P energy: -90.654 tors. eta vs tors. theta energy: -123.189 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1555.988447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.988447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.306521 (E_RNA) where: Base-Base interactions energy: -1054.576 where: short stacking energy: -412.570 Base-Backbone interact. energy: 2.590 local terms energy: -521.320976 where: bonds (distance) C4'-P energy: -89.159 bonds (distance) P-C4' energy: -119.443 flat angles C4'-P-C4' energy: -132.720 flat angles P-C4'-P energy: -85.811 tors. eta vs tors. theta energy: -94.188 Dist. restrs. and SS energy: 17.318 (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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1419.329073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.329073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.215852 (E_RNA) where: Base-Base interactions energy: -879.896 where: short stacking energy: -398.665 Base-Backbone interact. energy: 0.244 local terms energy: -548.564524 where: bonds (distance) C4'-P energy: -120.368 bonds (distance) P-C4' energy: -132.608 flat angles C4'-P-C4' energy: -130.090 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -107.317 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1299.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.488538 (E_RNA) where: Base-Base interactions energy: -845.246 where: short stacking energy: -340.987 Base-Backbone interact. energy: -4.121 local terms energy: -465.122254 where: bonds (distance) C4'-P energy: -106.667 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -118.328 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1157.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.856975 (E_RNA) where: Base-Base interactions energy: -742.608 where: short stacking energy: -338.946 Base-Backbone interact. energy: -1.253 local terms energy: -440.996282 where: bonds (distance) C4'-P energy: -91.065 bonds (distance) P-C4' energy: -116.607 flat angles C4'-P-C4' energy: -107.459 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 26.912 (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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2282.258654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.258654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.831580 (E_RNA) where: Base-Base interactions energy: -1544.728 where: short stacking energy: -617.026 Base-Backbone interact. energy: -0.401 local terms energy: -741.702554 where: bonds (distance) C4'-P energy: -130.467 bonds (distance) P-C4' energy: -141.630 flat angles C4'-P-C4' energy: -153.596 flat angles P-C4'-P energy: -116.778 tors. eta vs tors. theta energy: -199.231 Dist. restrs. and SS energy: 4.573 (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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2147.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.204158 (E_RNA) where: Base-Base interactions energy: -1422.631 where: short stacking energy: -614.621 Base-Backbone interact. energy: -0.868 local terms energy: -732.704425 where: bonds (distance) C4'-P energy: -129.907 bonds (distance) P-C4' energy: -152.568 flat angles C4'-P-C4' energy: -156.036 flat angles P-C4'-P energy: -112.152 tors. eta vs tors. theta energy: -182.041 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2041.419357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.419357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.517177 (E_RNA) where: Base-Base interactions energy: -1365.099 where: short stacking energy: -588.688 Base-Backbone interact. energy: -3.033 local terms energy: -681.385399 where: bonds (distance) C4'-P energy: -121.207 bonds (distance) P-C4' energy: -138.562 flat angles C4'-P-C4' energy: -141.929 flat angles P-C4'-P energy: -103.802 tors. eta vs tors. theta energy: -175.884 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2030.334407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.334407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.889571 (E_RNA) where: Base-Base interactions energy: -1342.566 where: short stacking energy: -601.001 Base-Backbone interact. energy: -3.646 local terms energy: -687.677433 where: bonds (distance) C4'-P energy: -137.022 bonds (distance) P-C4' energy: -122.805 flat angles C4'-P-C4' energy: -153.110 flat angles P-C4'-P energy: -92.187 tors. eta vs tors. theta energy: -182.554 Dist. restrs. and SS energy: 3.555 (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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1832.010845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.010845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.235418 (E_RNA) where: Base-Base interactions energy: -1218.835 where: short stacking energy: -531.196 Base-Backbone interact. energy: -3.744 local terms energy: -621.657063 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -116.232 flat angles C4'-P-C4' energy: -131.428 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -162.658 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1774.295067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.295067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.338291 (E_RNA) where: Base-Base interactions energy: -1186.376 where: short stacking energy: -489.862 Base-Backbone interact. energy: -2.347 local terms energy: -595.614706 where: bonds (distance) C4'-P energy: -118.979 bonds (distance) P-C4' energy: -122.829 flat angles C4'-P-C4' energy: -125.384 flat angles P-C4'-P energy: -88.978 tors. eta vs tors. theta energy: -139.445 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1483.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.284867 (E_RNA) where: Base-Base interactions energy: -976.274 where: short stacking energy: -388.608 Base-Backbone interact. energy: -0.077 local terms energy: -522.933618 where: bonds (distance) C4'-P energy: -123.243 bonds (distance) P-C4' energy: -122.038 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -85.447 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 16.071 (S_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: 83 Temperature: 1.250000 Total energy: -1448.952511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.952511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.505730 (E_RNA) where: Base-Base interactions energy: -912.958 where: short stacking energy: -388.575 Base-Backbone interact. energy: -5.076 local terms energy: -540.472408 where: bonds (distance) C4'-P energy: -101.602 bonds (distance) P-C4' energy: -133.925 flat angles C4'-P-C4' energy: -124.033 flat angles P-C4'-P energy: -94.952 tors. eta vs tors. theta energy: -85.961 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1268.537147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.537147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.715848 (E_RNA) where: Base-Base interactions energy: -826.603 where: short stacking energy: -346.963 Base-Backbone interact. energy: -0.707 local terms energy: -453.405885 where: bonds (distance) C4'-P energy: -111.488 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -118.067 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 12.179 (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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1174.597144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.597144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.911545 (E_RNA) where: Base-Base interactions energy: -795.832 where: short stacking energy: -337.597 Base-Backbone interact. energy: -2.415 local terms energy: -409.664793 where: bonds (distance) C4'-P energy: -97.867 bonds (distance) P-C4' energy: -97.913 flat angles C4'-P-C4' energy: -104.282 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -55.674 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: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2309.496707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.496707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.448795 (E_RNA) where: Base-Base interactions energy: -1558.780 where: short stacking energy: -660.010 Base-Backbone interact. energy: -0.067 local terms energy: -758.601908 where: bonds (distance) C4'-P energy: -139.715 bonds (distance) P-C4' energy: -143.696 flat angles C4'-P-C4' energy: -157.301 flat angles P-C4'-P energy: -112.628 tors. eta vs tors. theta energy: -205.261 Dist. restrs. and SS energy: 7.952 (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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2155.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.769234 (E_RNA) where: Base-Base interactions energy: -1460.206 where: short stacking energy: -621.657 Base-Backbone interact. energy: -1.467 local terms energy: -703.096518 where: bonds (distance) C4'-P energy: -130.046 bonds (distance) P-C4' energy: -131.211 flat angles C4'-P-C4' energy: -149.600 flat angles P-C4'-P energy: -99.555 tors. eta vs tors. theta energy: -192.684 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2060.899974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.899974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.756950 (E_RNA) where: Base-Base interactions energy: -1369.142 where: short stacking energy: -595.475 Base-Backbone interact. energy: -4.167 local terms energy: -690.448303 where: bonds (distance) C4'-P energy: -123.171 bonds (distance) P-C4' energy: -133.034 flat angles C4'-P-C4' energy: -145.198 flat angles P-C4'-P energy: -113.172 tors. eta vs tors. theta energy: -175.874 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2037.932662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.932662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.806666 (E_RNA) where: Base-Base interactions energy: -1370.074 where: short stacking energy: -601.173 Base-Backbone interact. energy: -3.324 local terms energy: -670.408855 where: bonds (distance) C4'-P energy: -131.914 bonds (distance) P-C4' energy: -123.202 flat angles C4'-P-C4' energy: -151.338 flat angles P-C4'-P energy: -97.731 tors. eta vs tors. theta energy: -166.224 Dist. restrs. and SS energy: 5.874 (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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1886.598433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.598433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.879788 (E_RNA) where: Base-Base interactions energy: -1269.881 where: short stacking energy: -526.686 Base-Backbone interact. energy: 0.874 local terms energy: -629.872738 where: bonds (distance) C4'-P energy: -116.048 bonds (distance) P-C4' energy: -117.947 flat angles C4'-P-C4' energy: -148.261 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -153.855 Dist. restrs. and SS energy: 12.281 (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: 84 Temperature: 1.150000 Total energy: -1736.361498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.501042 (E_RNA) where: Base-Base interactions energy: -1171.890 where: short stacking energy: -504.099 Base-Backbone interact. energy: 1.101 local terms energy: -572.711373 where: bonds (distance) C4'-P energy: -106.203 bonds (distance) P-C4' energy: -127.950 flat angles C4'-P-C4' energy: -125.541 flat angles P-C4'-P energy: -73.085 tors. eta vs tors. theta energy: -139.933 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1509.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.003594 (E_RNA) where: Base-Base interactions energy: -997.920 where: short stacking energy: -406.806 Base-Backbone interact. energy: 0.508 local terms energy: -519.591556 where: bonds (distance) C4'-P energy: -120.990 bonds (distance) P-C4' energy: -127.503 flat angles C4'-P-C4' energy: -106.077 flat angles P-C4'-P energy: -86.695 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1473.388889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.388889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.929166 (E_RNA) where: Base-Base interactions energy: -958.140 where: short stacking energy: -373.477 Base-Backbone interact. energy: -2.769 local terms energy: -525.019845 where: bonds (distance) C4'-P energy: -126.309 bonds (distance) P-C4' energy: -123.356 flat angles C4'-P-C4' energy: -124.390 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -93.416 Dist. restrs. and SS energy: 12.540 (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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1267.736606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.736606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.421253 (E_RNA) where: Base-Base interactions energy: -789.941 where: short stacking energy: -345.540 Base-Backbone interact. energy: 4.733 local terms energy: -503.213388 where: bonds (distance) C4'-P energy: -97.177 bonds (distance) P-C4' energy: -130.439 flat angles C4'-P-C4' energy: -111.494 flat angles P-C4'-P energy: -76.522 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 20.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1187.562513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.562513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.583873 (E_RNA) where: Base-Base interactions energy: -757.229 where: short stacking energy: -308.229 Base-Backbone interact. energy: -0.468 local terms energy: -444.887175 where: bonds (distance) C4'-P energy: -113.496 bonds (distance) P-C4' energy: -116.374 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -67.908 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 15.021 (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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2303.186235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.186235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.722262 (E_RNA) where: Base-Base interactions energy: -1586.351 where: short stacking energy: -670.835 Base-Backbone interact. energy: -4.841 local terms energy: -719.529843 where: bonds (distance) C4'-P energy: -129.360 bonds (distance) P-C4' energy: -132.959 flat angles C4'-P-C4' energy: -150.026 flat angles P-C4'-P energy: -109.226 tors. eta vs tors. theta energy: -197.959 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2148.373498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.373498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.005833 (E_RNA) where: Base-Base interactions energy: -1425.230 where: short stacking energy: -625.896 Base-Backbone interact. energy: -4.391 local terms energy: -728.385414 where: bonds (distance) C4'-P energy: -136.900 bonds (distance) P-C4' energy: -128.031 flat angles C4'-P-C4' energy: -170.282 flat angles P-C4'-P energy: -98.220 tors. eta vs tors. theta energy: -194.953 Dist. restrs. and SS energy: 9.632 (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: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2101.400840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.400840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.102789 (E_RNA) where: Base-Base interactions energy: -1396.100 where: short stacking energy: -615.384 Base-Backbone interact. energy: -4.697 local terms energy: -702.306151 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -129.641 flat angles C4'-P-C4' energy: -151.673 flat angles P-C4'-P energy: -103.728 tors. eta vs tors. theta energy: -191.114 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1954.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.442295 (E_RNA) where: Base-Base interactions energy: -1298.288 where: short stacking energy: -564.408 Base-Backbone interact. energy: 0.071 local terms energy: -662.225394 where: bonds (distance) C4'-P energy: -127.202 bonds (distance) P-C4' energy: -125.637 flat angles C4'-P-C4' energy: -141.363 flat angles P-C4'-P energy: -99.249 tors. eta vs tors. theta energy: -168.775 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1897.858595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.858595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.275242 (E_RNA) where: Base-Base interactions energy: -1287.234 where: short stacking energy: -558.270 Base-Backbone interact. energy: 1.814 local terms energy: -633.854883 where: bonds (distance) C4'-P energy: -114.704 bonds (distance) P-C4' energy: -129.120 flat angles C4'-P-C4' energy: -142.977 flat angles P-C4'-P energy: -84.839 tors. eta vs tors. theta energy: -162.215 Dist. restrs. and SS energy: 21.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1754.360192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.360192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.859447 (E_RNA) where: Base-Base interactions energy: -1138.463 where: short stacking energy: -489.818 Base-Backbone interact. energy: -1.887 local terms energy: -621.508844 where: bonds (distance) C4'-P energy: -119.845 bonds (distance) P-C4' energy: -135.479 flat angles C4'-P-C4' energy: -139.528 flat angles P-C4'-P energy: -90.801 tors. eta vs tors. theta energy: -135.856 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1490.972038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.972038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.117387 (E_RNA) where: Base-Base interactions energy: -959.615 where: short stacking energy: -413.615 Base-Backbone interact. energy: 5.477 local terms energy: -540.978751 where: bonds (distance) C4'-P energy: -116.985 bonds (distance) P-C4' energy: -117.237 flat angles C4'-P-C4' energy: -121.279 flat angles P-C4'-P energy: -84.784 tors. eta vs tors. theta energy: -100.694 Dist. restrs. and SS energy: 4.145 (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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1499.480634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.480634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.993949 (E_RNA) where: Base-Base interactions energy: -966.296 where: short stacking energy: -379.451 Base-Backbone interact. energy: 1.134 local terms energy: -551.832263 where: bonds (distance) C4'-P energy: -121.497 bonds (distance) P-C4' energy: -112.385 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -96.474 tors. eta vs tors. theta energy: -99.137 Dist. restrs. and SS energy: 17.513 (S_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: 85 Temperature: 1.300000 Total energy: -1269.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.496467 (E_RNA) where: Base-Base interactions energy: -792.266 where: short stacking energy: -375.929 Base-Backbone interact. energy: 1.687 local terms energy: -508.917419 where: bonds (distance) C4'-P energy: -121.061 bonds (distance) P-C4' energy: -131.485 flat angles C4'-P-C4' energy: -88.797 flat angles P-C4'-P energy: -68.779 tors. eta vs tors. theta energy: -98.795 Dist. restrs. and SS energy: 30.436 (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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1230.517032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.569896 (E_RNA) where: Base-Base interactions energy: -752.005 where: short stacking energy: -349.908 Base-Backbone interact. energy: 0.838 local terms energy: -504.403691 where: bonds (distance) C4'-P energy: -124.953 bonds (distance) P-C4' energy: -124.909 flat angles C4'-P-C4' energy: -120.376 flat angles P-C4'-P energy: -58.332 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 25.053 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2304.894270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.894270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.859833 (E_RNA) where: Base-Base interactions energy: -1580.944 where: short stacking energy: -665.163 Base-Backbone interact. energy: -3.214 local terms energy: -726.701568 where: bonds (distance) C4'-P energy: -128.940 bonds (distance) P-C4' energy: -148.701 flat angles C4'-P-C4' energy: -140.549 flat angles P-C4'-P energy: -100.819 tors. eta vs tors. theta energy: -207.694 Dist. restrs. and SS energy: 5.966 (S_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: 86 Temperature: 0.950000 Total energy: -2153.809375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.809375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.134058 (E_RNA) where: Base-Base interactions energy: -1431.327 where: short stacking energy: -631.716 Base-Backbone interact. energy: -2.938 local terms energy: -727.869751 where: bonds (distance) C4'-P energy: -142.809 bonds (distance) P-C4' energy: -117.401 flat angles C4'-P-C4' energy: -156.731 flat angles P-C4'-P energy: -103.438 tors. eta vs tors. theta energy: -207.491 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2092.229354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.229354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.655519 (E_RNA) where: Base-Base interactions energy: -1404.943 where: short stacking energy: -621.926 Base-Backbone interact. energy: -3.215 local terms energy: -686.497762 where: bonds (distance) C4'-P energy: -118.313 bonds (distance) P-C4' energy: -139.829 flat angles C4'-P-C4' energy: -155.006 flat angles P-C4'-P energy: -81.572 tors. eta vs tors. theta energy: -191.778 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2028.447201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.447201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.165141 (E_RNA) where: Base-Base interactions energy: -1338.960 where: short stacking energy: -586.929 Base-Backbone interact. energy: -1.589 local terms energy: -693.615768 where: bonds (distance) C4'-P energy: -132.404 bonds (distance) P-C4' energy: -140.269 flat angles C4'-P-C4' energy: -154.378 flat angles P-C4'-P energy: -90.732 tors. eta vs tors. theta energy: -175.833 Dist. restrs. and SS energy: 5.718 (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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1875.503203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.503203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.856942 (E_RNA) where: Base-Base interactions energy: -1285.898 where: short stacking energy: -533.019 Base-Backbone interact. energy: -0.989 local terms energy: -607.969860 where: bonds (distance) C4'-P energy: -111.397 bonds (distance) P-C4' energy: -122.007 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -85.698 tors. eta vs tors. theta energy: -149.744 Dist. restrs. and SS energy: 19.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1723.371852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.371852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.276537 (E_RNA) where: Base-Base interactions energy: -1144.507 where: short stacking energy: -493.726 Base-Backbone interact. energy: -0.650 local terms energy: -586.119452 where: bonds (distance) C4'-P energy: -128.808 bonds (distance) P-C4' energy: -107.099 flat angles C4'-P-C4' energy: -129.187 flat angles P-C4'-P energy: -89.501 tors. eta vs tors. theta energy: -131.524 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1515.026282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.026282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.972912 (E_RNA) where: Base-Base interactions energy: -966.171 where: short stacking energy: -429.077 Base-Backbone interact. energy: -3.356 local terms energy: -549.445525 where: bonds (distance) C4'-P energy: -100.176 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -135.181 flat angles P-C4'-P energy: -81.670 tors. eta vs tors. theta energy: -107.579 Dist. restrs. and SS energy: 3.947 (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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1469.084734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.084734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.060581 (E_RNA) where: Base-Base interactions energy: -954.146 where: short stacking energy: -404.852 Base-Backbone interact. energy: -2.141 local terms energy: -529.773247 where: bonds (distance) C4'-P energy: -113.748 bonds (distance) P-C4' energy: -115.631 flat angles C4'-P-C4' energy: -118.744 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -109.348 Dist. restrs. and SS energy: 16.976 (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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1340.130755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.130755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.025727 (E_RNA) where: Base-Base interactions energy: -878.114 where: short stacking energy: -396.412 Base-Backbone interact. energy: 3.403 local terms energy: -489.315477 where: bonds (distance) C4'-P energy: -116.555 bonds (distance) P-C4' energy: -106.793 flat angles C4'-P-C4' energy: -105.209 flat angles P-C4'-P energy: -73.708 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: 23.895 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1239.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.978446 (E_RNA) where: Base-Base interactions energy: -798.693 where: short stacking energy: -339.397 Base-Backbone interact. energy: -1.333 local terms energy: -450.952256 where: bonds (distance) C4'-P energy: -106.872 bonds (distance) P-C4' energy: -103.235 flat angles C4'-P-C4' energy: -100.261 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 11.658 (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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2272.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.534139 (E_RNA) where: Base-Base interactions energy: -1559.316 where: short stacking energy: -651.338 Base-Backbone interact. energy: 2.401 local terms energy: -723.618975 where: bonds (distance) C4'-P energy: -118.799 bonds (distance) P-C4' energy: -142.740 flat angles C4'-P-C4' energy: -158.220 flat angles P-C4'-P energy: -100.821 tors. eta vs tors. theta energy: -203.039 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2128.554384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.554384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.907316 (E_RNA) where: Base-Base interactions energy: -1395.320 where: short stacking energy: -629.137 Base-Backbone interact. energy: -6.487 local terms energy: -737.100083 where: bonds (distance) C4'-P energy: -145.221 bonds (distance) P-C4' energy: -138.687 flat angles C4'-P-C4' energy: -154.864 flat angles P-C4'-P energy: -104.126 tors. eta vs tors. theta energy: -194.203 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2134.440609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.440609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.069824 (E_RNA) where: Base-Base interactions energy: -1447.127 where: short stacking energy: -627.271 Base-Backbone interact. energy: -0.932 local terms energy: -689.010699 where: bonds (distance) C4'-P energy: -134.713 bonds (distance) P-C4' energy: -135.073 flat angles C4'-P-C4' energy: -138.391 flat angles P-C4'-P energy: -97.501 tors. eta vs tors. theta energy: -183.333 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2024.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.015182 (E_RNA) where: Base-Base interactions energy: -1395.351 where: short stacking energy: -591.955 Base-Backbone interact. energy: -0.762 local terms energy: -634.902571 where: bonds (distance) C4'-P energy: -118.708 bonds (distance) P-C4' energy: -122.017 flat angles C4'-P-C4' energy: -151.435 flat angles P-C4'-P energy: -72.112 tors. eta vs tors. theta energy: -170.630 Dist. restrs. and SS energy: 6.862 (S_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: 87 Temperature: 1.100000 Total energy: -1894.408573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.408573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.563014 (E_RNA) where: Base-Base interactions energy: -1240.276 where: short stacking energy: -516.455 Base-Backbone interact. energy: 3.791 local terms energy: -674.077856 where: bonds (distance) C4'-P energy: -119.155 bonds (distance) P-C4' energy: -133.450 flat angles C4'-P-C4' energy: -155.432 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -168.235 Dist. restrs. and SS energy: 16.154 (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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1728.034152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.034152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.804194 (E_RNA) where: Base-Base interactions energy: -1153.775 where: short stacking energy: -485.605 Base-Backbone interact. energy: -1.322 local terms energy: -577.707952 where: bonds (distance) C4'-P energy: -109.613 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -141.944 flat angles P-C4'-P energy: -82.732 tors. eta vs tors. theta energy: -131.058 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1485.857310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.857310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.658756 (E_RNA) where: Base-Base interactions energy: -939.057 where: short stacking energy: -393.705 Base-Backbone interact. energy: 1.749 local terms energy: -552.351688 where: bonds (distance) C4'-P energy: -114.145 bonds (distance) P-C4' energy: -130.626 flat angles C4'-P-C4' energy: -133.783 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -100.963 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1512.888084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.888084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.777153 (E_RNA) where: Base-Base interactions energy: -1008.747 where: short stacking energy: -447.394 Base-Backbone interact. energy: -2.876 local terms energy: -514.153498 where: bonds (distance) C4'-P energy: -91.326 bonds (distance) P-C4' energy: -104.498 flat angles C4'-P-C4' energy: -125.665 flat angles P-C4'-P energy: -76.822 tors. eta vs tors. theta energy: -115.841 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1339.226127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.226127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.186200 (E_RNA) where: Base-Base interactions energy: -862.560 where: short stacking energy: -349.829 Base-Backbone interact. energy: -4.243 local terms energy: -481.382872 where: bonds (distance) C4'-P energy: -106.243 bonds (distance) P-C4' energy: -126.719 flat angles C4'-P-C4' energy: -121.026 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1278.305448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.305448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.623306 (E_RNA) where: Base-Base interactions energy: -844.967 where: short stacking energy: -341.466 Base-Backbone interact. energy: -0.108 local terms energy: -438.547608 where: bonds (distance) C4'-P energy: -106.677 bonds (distance) P-C4' energy: -102.283 flat angles C4'-P-C4' energy: -108.772 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2267.723316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.723316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.746385 (E_RNA) where: Base-Base interactions energy: -1511.339 where: short stacking energy: -648.134 Base-Backbone interact. energy: -4.701 local terms energy: -757.706173 where: bonds (distance) C4'-P energy: -138.556 bonds (distance) P-C4' energy: -141.206 flat angles C4'-P-C4' energy: -167.725 flat angles P-C4'-P energy: -107.297 tors. eta vs tors. theta energy: -202.923 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2139.030913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.030913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.470767 (E_RNA) where: Base-Base interactions energy: -1439.601 where: short stacking energy: -649.320 Base-Backbone interact. energy: -2.802 local terms energy: -708.067587 where: bonds (distance) C4'-P energy: -142.230 bonds (distance) P-C4' energy: -115.369 flat angles C4'-P-C4' energy: -152.935 flat angles P-C4'-P energy: -99.507 tors. eta vs tors. theta energy: -198.026 Dist. restrs. and SS energy: 11.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2120.748928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.748928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.691874 (E_RNA) where: Base-Base interactions energy: -1440.613 where: short stacking energy: -634.431 Base-Backbone interact. energy: -2.715 local terms energy: -683.364136 where: bonds (distance) C4'-P energy: -125.108 bonds (distance) P-C4' energy: -128.735 flat angles C4'-P-C4' energy: -144.646 flat angles P-C4'-P energy: -94.510 tors. eta vs tors. theta energy: -190.365 Dist. restrs. and SS energy: 5.943 (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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1999.718372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.718372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.821709 (E_RNA) where: Base-Base interactions energy: -1371.663 where: short stacking energy: -599.177 Base-Backbone interact. energy: -2.978 local terms energy: -634.180491 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -121.951 flat angles C4'-P-C4' energy: -152.342 flat angles P-C4'-P energy: -85.029 tors. eta vs tors. theta energy: -168.542 Dist. restrs. and SS energy: 9.103 (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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1812.107280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.107280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.739788 (E_RNA) where: Base-Base interactions energy: -1199.454 where: short stacking energy: -488.914 Base-Backbone interact. energy: 0.926 local terms energy: -620.211659 where: bonds (distance) C4'-P energy: -135.216 bonds (distance) P-C4' energy: -123.452 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -131.604 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1745.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.990492 (E_RNA) where: Base-Base interactions energy: -1147.323 where: short stacking energy: -481.366 Base-Backbone interact. energy: -1.624 local terms energy: -609.044200 where: bonds (distance) C4'-P energy: -121.840 bonds (distance) P-C4' energy: -116.285 flat angles C4'-P-C4' energy: -141.059 flat angles P-C4'-P energy: -85.299 tors. eta vs tors. theta energy: -144.561 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1521.138260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.138260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.209926 (E_RNA) where: Base-Base interactions energy: -980.567 where: short stacking energy: -431.745 Base-Backbone interact. energy: 1.419 local terms energy: -546.061658 where: bonds (distance) C4'-P energy: -111.558 bonds (distance) P-C4' energy: -132.302 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -78.529 tors. eta vs tors. theta energy: -123.923 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1418.629597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.629597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.728512 (E_RNA) where: Base-Base interactions energy: -917.646 where: short stacking energy: -407.845 Base-Backbone interact. energy: 0.106 local terms energy: -524.188598 where: bonds (distance) C4'-P energy: -109.643 bonds (distance) P-C4' energy: -112.775 flat angles C4'-P-C4' energy: -134.531 flat angles P-C4'-P energy: -66.237 tors. eta vs tors. theta energy: -101.003 Dist. restrs. and SS energy: 23.099 (S_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: 88 Temperature: 1.300000 Total energy: -1328.053360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.053360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.317146 (E_RNA) where: Base-Base interactions energy: -863.910 where: short stacking energy: -353.341 Base-Backbone interact. energy: 2.339 local terms energy: -479.746231 where: bonds (distance) C4'-P energy: -93.930 bonds (distance) P-C4' energy: -113.009 flat angles C4'-P-C4' energy: -117.460 flat angles P-C4'-P energy: -74.757 tors. eta vs tors. theta energy: -80.590 Dist. restrs. and SS energy: 13.264 (S_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: 88 Temperature: 1.350000 Total energy: -1243.553239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.553239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.785797 (E_RNA) where: Base-Base interactions energy: -815.362 where: short stacking energy: -319.470 Base-Backbone interact. energy: -4.817 local terms energy: -442.607279 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -105.881 flat angles C4'-P-C4' energy: -133.528 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 19.233 (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: 89 Temperature: 0.900000 Total energy: -2280.793562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.793562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.456748 (E_RNA) where: Base-Base interactions energy: -1533.446 where: short stacking energy: -644.599 Base-Backbone interact. energy: -5.270 local terms energy: -750.740611 where: bonds (distance) C4'-P energy: -130.252 bonds (distance) P-C4' energy: -156.287 flat angles C4'-P-C4' energy: -161.583 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -202.929 Dist. restrs. and SS energy: 8.663 (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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2205.169276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.169276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.398300 (E_RNA) where: Base-Base interactions energy: -1481.887 where: short stacking energy: -673.294 Base-Backbone interact. energy: 2.189 local terms energy: -729.700128 where: bonds (distance) C4'-P energy: -125.473 bonds (distance) P-C4' energy: -142.278 flat angles C4'-P-C4' energy: -155.589 flat angles P-C4'-P energy: -109.320 tors. eta vs tors. theta energy: -197.041 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2072.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.146108 (E_RNA) where: Base-Base interactions energy: -1419.733 where: short stacking energy: -624.562 Base-Backbone interact. energy: -1.997 local terms energy: -666.415915 where: bonds (distance) C4'-P energy: -125.802 bonds (distance) P-C4' energy: -121.171 flat angles C4'-P-C4' energy: -138.412 flat angles P-C4'-P energy: -89.916 tors. eta vs tors. theta energy: -191.115 Dist. restrs. and SS energy: 15.228 (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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2012.985393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.985393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.107711 (E_RNA) where: Base-Base interactions energy: -1340.933 where: short stacking energy: -586.261 Base-Backbone interact. energy: -3.026 local terms energy: -677.148690 where: bonds (distance) C4'-P energy: -126.419 bonds (distance) P-C4' energy: -136.334 flat angles C4'-P-C4' energy: -147.482 flat angles P-C4'-P energy: -93.206 tors. eta vs tors. theta energy: -173.707 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1821.678588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.678588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.107888 (E_RNA) where: Base-Base interactions energy: -1221.977 where: short stacking energy: -510.116 Base-Backbone interact. energy: 0.511 local terms energy: -614.642017 where: bonds (distance) C4'-P energy: -128.965 bonds (distance) P-C4' energy: -131.250 flat angles C4'-P-C4' energy: -131.906 flat angles P-C4'-P energy: -84.728 tors. eta vs tors. theta energy: -137.794 Dist. restrs. and SS energy: 14.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1762.860617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.860617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.745212 (E_RNA) where: Base-Base interactions energy: -1175.411 where: short stacking energy: -482.011 Base-Backbone interact. energy: -1.178 local terms energy: -597.155762 where: bonds (distance) C4'-P energy: -112.967 bonds (distance) P-C4' energy: -117.523 flat angles C4'-P-C4' energy: -140.461 flat angles P-C4'-P energy: -82.508 tors. eta vs tors. theta energy: -143.696 Dist. restrs. and SS energy: 10.885 (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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1536.333513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.333513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.209771 (E_RNA) where: Base-Base interactions energy: -1023.005 where: short stacking energy: -425.455 Base-Backbone interact. energy: -2.378 local terms energy: -516.827003 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -121.075 flat angles C4'-P-C4' energy: -115.814 flat angles P-C4'-P energy: -63.740 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1368.220881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.220881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.760260 (E_RNA) where: Base-Base interactions energy: -884.232 where: short stacking energy: -378.893 Base-Backbone interact. energy: 0.324 local terms energy: -510.852404 where: bonds (distance) C4'-P energy: -106.032 bonds (distance) P-C4' energy: -107.250 flat angles C4'-P-C4' energy: -132.780 flat angles P-C4'-P energy: -77.901 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: 26.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1323.964382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.964382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.154991 (E_RNA) where: Base-Base interactions energy: -799.785 where: short stacking energy: -338.318 Base-Backbone interact. energy: -3.556 local terms energy: -534.813975 where: bonds (distance) C4'-P energy: -120.039 bonds (distance) P-C4' energy: -132.441 flat angles C4'-P-C4' energy: -119.613 flat angles P-C4'-P energy: -78.651 tors. eta vs tors. theta energy: -84.071 Dist. restrs. and SS energy: 14.191 (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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1278.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.225816 (E_RNA) where: Base-Base interactions energy: -824.853 where: short stacking energy: -361.636 Base-Backbone interact. energy: -1.987 local terms energy: -464.386019 where: bonds (distance) C4'-P energy: -97.984 bonds (distance) P-C4' energy: -94.888 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -84.389 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2294.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.306165 (E_RNA) where: Base-Base interactions energy: -1552.969 where: short stacking energy: -649.659 Base-Backbone interact. energy: -5.004 local terms energy: -741.333089 where: bonds (distance) C4'-P energy: -131.908 bonds (distance) P-C4' energy: -147.901 flat angles C4'-P-C4' energy: -170.377 flat angles P-C4'-P energy: -92.817 tors. eta vs tors. theta energy: -198.330 Dist. restrs. and SS energy: 4.903 (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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2195.622105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.622105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.320297 (E_RNA) where: Base-Base interactions energy: -1479.302 where: short stacking energy: -653.538 Base-Backbone interact. energy: -1.480 local terms energy: -720.538532 where: bonds (distance) C4'-P energy: -145.817 bonds (distance) P-C4' energy: -134.317 flat angles C4'-P-C4' energy: -139.106 flat angles P-C4'-P energy: -104.343 tors. eta vs tors. theta energy: -196.956 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2131.591831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.591831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.210486 (E_RNA) where: Base-Base interactions energy: -1446.280 where: short stacking energy: -654.657 Base-Backbone interact. energy: -6.453 local terms energy: -689.477022 where: bonds (distance) C4'-P energy: -117.530 bonds (distance) P-C4' energy: -121.716 flat angles C4'-P-C4' energy: -153.401 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -199.326 Dist. restrs. and SS energy: 10.619 (S_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: 90 Temperature: 1.050000 Total energy: -2011.981809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.981809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.153471 (E_RNA) where: Base-Base interactions energy: -1352.299 where: short stacking energy: -587.603 Base-Backbone interact. energy: -0.488 local terms energy: -667.365765 where: bonds (distance) C4'-P energy: -130.147 bonds (distance) P-C4' energy: -128.681 flat angles C4'-P-C4' energy: -140.832 flat angles P-C4'-P energy: -92.861 tors. eta vs tors. theta energy: -174.845 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1831.694071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.694071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.423817 (E_RNA) where: Base-Base interactions energy: -1216.649 where: short stacking energy: -517.843 Base-Backbone interact. energy: -1.888 local terms energy: -624.887366 where: bonds (distance) C4'-P energy: -112.600 bonds (distance) P-C4' energy: -125.734 flat angles C4'-P-C4' energy: -144.754 flat angles P-C4'-P energy: -83.700 tors. eta vs tors. theta energy: -158.100 Dist. restrs. and SS energy: 11.730 (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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1760.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.912288 (E_RNA) where: Base-Base interactions energy: -1174.051 where: short stacking energy: -495.195 Base-Backbone interact. energy: 3.013 local terms energy: -599.874303 where: bonds (distance) C4'-P energy: -127.812 bonds (distance) P-C4' energy: -132.931 flat angles C4'-P-C4' energy: -128.148 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -131.394 Dist. restrs. and SS energy: 10.720 (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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1573.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.886877 (E_RNA) where: Base-Base interactions energy: -1024.091 where: short stacking energy: -444.698 Base-Backbone interact. energy: 5.667 local terms energy: -561.463108 where: bonds (distance) C4'-P energy: -113.198 bonds (distance) P-C4' energy: -128.047 flat angles C4'-P-C4' energy: -125.881 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -116.222 Dist. restrs. and SS energy: 6.111 (S_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: 90 Temperature: 1.250000 Total energy: -1337.747000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.747000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.080414 (E_RNA) where: Base-Base interactions energy: -861.568 where: short stacking energy: -355.468 Base-Backbone interact. energy: 0.371 local terms energy: -488.883238 where: bonds (distance) C4'-P energy: -106.228 bonds (distance) P-C4' energy: -120.971 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 12.333 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1309.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.039844 (E_RNA) where: Base-Base interactions energy: -833.523 where: short stacking energy: -350.285 Base-Backbone interact. energy: 3.405 local terms energy: -494.921410 where: bonds (distance) C4'-P energy: -113.763 bonds (distance) P-C4' energy: -113.504 flat angles C4'-P-C4' energy: -131.578 flat angles P-C4'-P energy: -63.603 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1213.164574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.164574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.386538 (E_RNA) where: Base-Base interactions energy: -768.307 where: short stacking energy: -341.204 Base-Backbone interact. energy: 2.434 local terms energy: -458.513189 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -115.446 flat angles C4'-P-C4' energy: -106.487 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -73.704 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2314.839223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.839223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.807724 (E_RNA) where: Base-Base interactions energy: -1583.239 where: short stacking energy: -675.755 Base-Backbone interact. energy: -3.277 local terms energy: -733.291378 where: bonds (distance) C4'-P energy: -142.510 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -149.580 flat angles P-C4'-P energy: -106.746 tors. eta vs tors. theta energy: -205.059 Dist. restrs. and SS energy: 4.969 (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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2193.830109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.830109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.030220 (E_RNA) where: Base-Base interactions energy: -1451.468 where: short stacking energy: -684.387 Base-Backbone interact. energy: -0.508 local terms energy: -747.054376 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -141.088 flat angles C4'-P-C4' energy: -151.411 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -208.904 Dist. restrs. and SS energy: 5.200 (S_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: 91 Temperature: 1.000000 Total energy: -2091.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.478634 (E_RNA) where: Base-Base interactions energy: -1388.502 where: short stacking energy: -600.631 Base-Backbone interact. energy: -4.170 local terms energy: -708.806846 where: bonds (distance) C4'-P energy: -137.211 bonds (distance) P-C4' energy: -142.281 flat angles C4'-P-C4' energy: -144.396 flat angles P-C4'-P energy: -99.887 tors. eta vs tors. theta energy: -185.032 Dist. restrs. and SS energy: 10.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1974.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.208496 (E_RNA) where: Base-Base interactions energy: -1335.110 where: short stacking energy: -580.404 Base-Backbone interact. energy: -3.214 local terms energy: -649.884704 where: bonds (distance) C4'-P energy: -138.976 bonds (distance) P-C4' energy: -109.189 flat angles C4'-P-C4' energy: -136.465 flat angles P-C4'-P energy: -94.767 tors. eta vs tors. theta energy: -170.488 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1791.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.593406 (E_RNA) where: Base-Base interactions energy: -1202.458 where: short stacking energy: -508.560 Base-Backbone interact. energy: 0.842 local terms energy: -609.977760 where: bonds (distance) C4'-P energy: -128.040 bonds (distance) P-C4' energy: -110.747 flat angles C4'-P-C4' energy: -139.213 flat angles P-C4'-P energy: -77.673 tors. eta vs tors. theta energy: -154.306 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1697.440402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.440402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.240426 (E_RNA) where: Base-Base interactions energy: -1131.973 where: short stacking energy: -466.128 Base-Backbone interact. energy: -3.534 local terms energy: -570.732984 where: bonds (distance) C4'-P energy: -116.020 bonds (distance) P-C4' energy: -124.716 flat angles C4'-P-C4' energy: -139.443 flat angles P-C4'-P energy: -75.324 tors. eta vs tors. theta energy: -115.231 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1562.443718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.443718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.808446 (E_RNA) where: Base-Base interactions energy: -1011.187 where: short stacking energy: -426.367 Base-Backbone interact. energy: -2.533 local terms energy: -552.088132 where: bonds (distance) C4'-P energy: -102.102 bonds (distance) P-C4' energy: -142.874 flat angles C4'-P-C4' energy: -113.494 flat angles P-C4'-P energy: -88.332 tors. eta vs tors. theta energy: -105.285 Dist. restrs. and SS energy: 3.365 (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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1420.048654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.048654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.078023 (E_RNA) where: Base-Base interactions energy: -903.379 where: short stacking energy: -392.422 Base-Backbone interact. energy: 0.508 local terms energy: -532.207328 where: bonds (distance) C4'-P energy: -99.924 bonds (distance) P-C4' energy: -122.109 flat angles C4'-P-C4' energy: -134.948 flat angles P-C4'-P energy: -89.247 tors. eta vs tors. theta energy: -85.978 Dist. restrs. and SS energy: 15.029 (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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1299.565168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.565168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.107350 (E_RNA) where: Base-Base interactions energy: -834.808 where: short stacking energy: -368.974 Base-Backbone interact. energy: -1.811 local terms energy: -492.488089 where: bonds (distance) C4'-P energy: -105.178 bonds (distance) P-C4' energy: -117.278 flat angles C4'-P-C4' energy: -105.972 flat angles P-C4'-P energy: -79.952 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 29.542 (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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1202.953743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.953743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.704399 (E_RNA) where: Base-Base interactions energy: -781.213 where: short stacking energy: -341.091 Base-Backbone interact. energy: -1.683 local terms energy: -435.808234 where: bonds (distance) C4'-P energy: -96.571 bonds (distance) P-C4' energy: -102.416 flat angles C4'-P-C4' energy: -106.045 flat angles P-C4'-P energy: -60.303 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 15.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2305.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.015471 (E_RNA) where: Base-Base interactions energy: -1565.766 where: short stacking energy: -636.511 Base-Backbone interact. energy: -6.374 local terms energy: -736.876263 where: bonds (distance) C4'-P energy: -141.728 bonds (distance) P-C4' energy: -148.007 flat angles C4'-P-C4' energy: -146.990 flat angles P-C4'-P energy: -105.757 tors. eta vs tors. theta energy: -194.395 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2200.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.398558 (E_RNA) where: Base-Base interactions energy: -1474.058 where: short stacking energy: -663.544 Base-Backbone interact. energy: 2.787 local terms energy: -733.127923 where: bonds (distance) C4'-P energy: -145.791 bonds (distance) P-C4' energy: -130.578 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -104.943 tors. eta vs tors. theta energy: -208.254 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2100.344311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.997209 (E_RNA) where: Base-Base interactions energy: -1392.373 where: short stacking energy: -644.106 Base-Backbone interact. energy: -1.440 local terms energy: -717.184288 where: bonds (distance) C4'-P energy: -123.464 bonds (distance) P-C4' energy: -135.190 flat angles C4'-P-C4' energy: -152.022 flat angles P-C4'-P energy: -103.246 tors. eta vs tors. theta energy: -203.263 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1989.872227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.872227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.882879 (E_RNA) where: Base-Base interactions energy: -1356.117 where: short stacking energy: -576.544 Base-Backbone interact. energy: -4.957 local terms energy: -638.808281 where: bonds (distance) C4'-P energy: -123.545 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -136.945 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -168.518 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1846.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.683765 (E_RNA) where: Base-Base interactions energy: -1237.851 where: short stacking energy: -536.325 Base-Backbone interact. energy: -2.117 local terms energy: -622.716014 where: bonds (distance) C4'-P energy: -125.112 bonds (distance) P-C4' energy: -117.649 flat angles C4'-P-C4' energy: -132.385 flat angles P-C4'-P energy: -89.028 tors. eta vs tors. theta energy: -158.542 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1685.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.731279 (E_RNA) where: Base-Base interactions energy: -1119.224 where: short stacking energy: -481.031 Base-Backbone interact. energy: -1.287 local terms energy: -572.219823 where: bonds (distance) C4'-P energy: -108.657 bonds (distance) P-C4' energy: -136.435 flat angles C4'-P-C4' energy: -136.653 flat angles P-C4'-P energy: -80.835 tors. eta vs tors. theta energy: -109.640 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1581.817395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.817395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.632089 (E_RNA) where: Base-Base interactions energy: -1024.513 where: short stacking energy: -461.184 Base-Backbone interact. energy: -1.436 local terms energy: -558.683090 where: bonds (distance) C4'-P energy: -98.426 bonds (distance) P-C4' energy: -126.449 flat angles C4'-P-C4' energy: -139.335 flat angles P-C4'-P energy: -78.967 tors. eta vs tors. theta energy: -115.507 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1401.532849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.532849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.898831 (E_RNA) where: Base-Base interactions energy: -883.000 where: short stacking energy: -370.637 Base-Backbone interact. energy: -1.560 local terms energy: -522.338474 where: bonds (distance) C4'-P energy: -105.464 bonds (distance) P-C4' energy: -113.960 flat angles C4'-P-C4' energy: -140.223 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: 5.366 (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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1292.481536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.481536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.547566 (E_RNA) where: Base-Base interactions energy: -855.778 where: short stacking energy: -378.007 Base-Backbone interact. energy: 1.119 local terms energy: -462.888654 where: bonds (distance) C4'-P energy: -107.247 bonds (distance) P-C4' energy: -106.563 flat angles C4'-P-C4' energy: -108.225 flat angles P-C4'-P energy: -72.191 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 25.066 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1183.006882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.006882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.891136 (E_RNA) where: Base-Base interactions energy: -769.067 where: short stacking energy: -322.211 Base-Backbone interact. energy: 3.428 local terms energy: -428.252722 where: bonds (distance) C4'-P energy: -103.117 bonds (distance) P-C4' energy: -115.062 flat angles C4'-P-C4' energy: -118.836 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 10.884 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2319.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.587231 (E_RNA) where: Base-Base interactions energy: -1586.119 where: short stacking energy: -643.604 Base-Backbone interact. energy: -0.923 local terms energy: -738.545157 where: bonds (distance) C4'-P energy: -142.373 bonds (distance) P-C4' energy: -149.170 flat angles C4'-P-C4' energy: -146.267 flat angles P-C4'-P energy: -105.233 tors. eta vs tors. theta energy: -195.503 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2235.032712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.032712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.857416 (E_RNA) where: Base-Base interactions energy: -1511.432 where: short stacking energy: -679.805 Base-Backbone interact. energy: -4.899 local terms energy: -722.526489 where: bonds (distance) C4'-P energy: -136.897 bonds (distance) P-C4' energy: -130.270 flat angles C4'-P-C4' energy: -153.650 flat angles P-C4'-P energy: -99.800 tors. eta vs tors. theta energy: -201.909 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2069.045216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.045216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.017693 (E_RNA) where: Base-Base interactions energy: -1367.308 where: short stacking energy: -618.303 Base-Backbone interact. energy: -2.303 local terms energy: -706.406987 where: bonds (distance) C4'-P energy: -135.963 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -144.180 flat angles P-C4'-P energy: -103.322 tors. eta vs tors. theta energy: -185.072 Dist. restrs. and SS energy: 6.972 (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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2011.109477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.491940 (E_RNA) where: Base-Base interactions energy: -1332.711 where: short stacking energy: -552.422 Base-Backbone interact. energy: -4.367 local terms energy: -685.414538 where: bonds (distance) C4'-P energy: -127.668 bonds (distance) P-C4' energy: -144.158 flat angles C4'-P-C4' energy: -144.703 flat angles P-C4'-P energy: -94.889 tors. eta vs tors. theta energy: -173.997 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1854.746035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.029593 (E_RNA) where: Base-Base interactions energy: -1261.642 where: short stacking energy: -521.445 Base-Backbone interact. energy: -1.324 local terms energy: -610.063815 where: bonds (distance) C4'-P energy: -117.878 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -162.604 Dist. restrs. and SS energy: 18.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1690.752606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.752606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.124026 (E_RNA) where: Base-Base interactions energy: -1135.492 where: short stacking energy: -461.632 Base-Backbone interact. energy: 2.244 local terms energy: -564.876773 where: bonds (distance) C4'-P energy: -129.023 bonds (distance) P-C4' energy: -110.838 flat angles C4'-P-C4' energy: -131.116 flat angles P-C4'-P energy: -78.993 tors. eta vs tors. theta energy: -114.906 Dist. restrs. and SS energy: 7.371 (S_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: 93 Temperature: 1.200000 Total energy: -1603.259020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.259020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.234304 (E_RNA) where: Base-Base interactions energy: -1053.307 where: short stacking energy: -452.850 Base-Backbone interact. energy: -2.481 local terms energy: -550.446851 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -116.371 flat angles C4'-P-C4' energy: -136.890 flat angles P-C4'-P energy: -77.372 tors. eta vs tors. theta energy: -113.499 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1378.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.417665 (E_RNA) where: Base-Base interactions energy: -891.283 where: short stacking energy: -368.925 Base-Backbone interact. energy: -1.392 local terms energy: -495.742920 where: bonds (distance) C4'-P energy: -115.837 bonds (distance) P-C4' energy: -111.201 flat angles C4'-P-C4' energy: -115.479 flat angles P-C4'-P energy: -80.366 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1340.421647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.421647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.887884 (E_RNA) where: Base-Base interactions energy: -842.580 where: short stacking energy: -332.530 Base-Backbone interact. energy: 0.200 local terms energy: -508.508389 where: bonds (distance) C4'-P energy: -112.314 bonds (distance) P-C4' energy: -132.632 flat angles C4'-P-C4' energy: -118.958 flat angles P-C4'-P energy: -71.557 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: 10.466 (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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1178.302646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.302646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.108201 (E_RNA) where: Base-Base interactions energy: -745.832 where: short stacking energy: -306.434 Base-Backbone interact. energy: 0.206 local terms energy: -450.482521 where: bonds (distance) C4'-P energy: -108.576 bonds (distance) P-C4' energy: -110.864 flat angles C4'-P-C4' energy: -117.986 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 17.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2289.003749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.003749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.776115 (E_RNA) where: Base-Base interactions energy: -1574.577 where: short stacking energy: -642.027 Base-Backbone interact. energy: -4.757 local terms energy: -714.442618 where: bonds (distance) C4'-P energy: -136.244 bonds (distance) P-C4' energy: -142.794 flat angles C4'-P-C4' energy: -148.996 flat angles P-C4'-P energy: -89.036 tors. eta vs tors. theta energy: -197.372 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2215.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.850047 (E_RNA) where: Base-Base interactions energy: -1473.712 where: short stacking energy: -680.763 Base-Backbone interact. energy: 1.937 local terms energy: -749.074978 where: bonds (distance) C4'-P energy: -130.466 bonds (distance) P-C4' energy: -139.321 flat angles C4'-P-C4' energy: -159.376 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -218.119 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2077.766398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.766398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.327532 (E_RNA) where: Base-Base interactions energy: -1385.674 where: short stacking energy: -630.754 Base-Backbone interact. energy: -2.651 local terms energy: -703.002876 where: bonds (distance) C4'-P energy: -132.470 bonds (distance) P-C4' energy: -127.494 flat angles C4'-P-C4' energy: -147.656 flat angles P-C4'-P energy: -98.344 tors. eta vs tors. theta energy: -197.039 Dist. restrs. and SS energy: 13.561 (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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1955.964037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.964037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.444528 (E_RNA) where: Base-Base interactions energy: -1321.606 where: short stacking energy: -528.552 Base-Backbone interact. energy: 2.469 local terms energy: -645.307818 where: bonds (distance) C4'-P energy: -120.908 bonds (distance) P-C4' energy: -128.972 flat angles C4'-P-C4' energy: -139.768 flat angles P-C4'-P energy: -100.573 tors. eta vs tors. theta energy: -155.086 Dist. restrs. and SS energy: 8.480 (S_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: 94 Temperature: 1.100000 Total energy: -1869.510738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.510738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.189921 (E_RNA) where: Base-Base interactions energy: -1230.775 where: short stacking energy: -528.491 Base-Backbone interact. energy: -3.250 local terms energy: -651.165315 where: bonds (distance) C4'-P energy: -114.542 bonds (distance) P-C4' energy: -136.753 flat angles C4'-P-C4' energy: -148.540 flat angles P-C4'-P energy: -90.485 tors. eta vs tors. theta energy: -160.845 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1768.327419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.327419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.614302 (E_RNA) where: Base-Base interactions energy: -1212.961 where: short stacking energy: -501.372 Base-Backbone interact. energy: -0.011 local terms energy: -566.643078 where: bonds (distance) C4'-P energy: -115.197 bonds (distance) P-C4' energy: -125.219 flat angles C4'-P-C4' energy: -119.094 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -124.457 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1560.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.201860 (E_RNA) where: Base-Base interactions energy: -1013.393 where: short stacking energy: -427.703 Base-Backbone interact. energy: -3.969 local terms energy: -547.839218 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -139.943 flat angles C4'-P-C4' energy: -121.193 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -116.235 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1456.707850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.707850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.392446 (E_RNA) where: Base-Base interactions energy: -960.328 where: short stacking energy: -418.194 Base-Backbone interact. energy: 0.071 local terms energy: -503.134628 where: bonds (distance) C4'-P energy: -99.870 bonds (distance) P-C4' energy: -127.224 flat angles C4'-P-C4' energy: -125.211 flat angles P-C4'-P energy: -67.450 tors. eta vs tors. theta energy: -83.380 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1341.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.379044 (E_RNA) where: Base-Base interactions energy: -866.676 where: short stacking energy: -349.817 Base-Backbone interact. energy: -2.048 local terms energy: -485.654921 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -119.397 flat angles C4'-P-C4' energy: -110.948 flat angles P-C4'-P energy: -71.738 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1150.411194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.411194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.227576 (E_RNA) where: Base-Base interactions energy: -739.690 where: short stacking energy: -291.494 Base-Backbone interact. energy: -0.265 local terms energy: -428.273060 where: bonds (distance) C4'-P energy: -113.409 bonds (distance) P-C4' energy: -122.920 flat angles C4'-P-C4' energy: -96.816 flat angles P-C4'-P energy: -68.056 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2279.667200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.667200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.797738 (E_RNA) where: Base-Base interactions energy: -1567.373 where: short stacking energy: -663.204 Base-Backbone interact. energy: -3.364 local terms energy: -715.060988 where: bonds (distance) C4'-P energy: -131.294 bonds (distance) P-C4' energy: -134.155 flat angles C4'-P-C4' energy: -160.374 flat angles P-C4'-P energy: -101.126 tors. eta vs tors. theta energy: -188.112 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2202.659929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.659929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.187820 (E_RNA) where: Base-Base interactions energy: -1480.780 where: short stacking energy: -648.589 Base-Backbone interact. energy: -4.559 local terms energy: -720.848782 where: bonds (distance) C4'-P energy: -138.489 bonds (distance) P-C4' energy: -131.263 flat angles C4'-P-C4' energy: -153.146 flat angles P-C4'-P energy: -96.920 tors. eta vs tors. theta energy: -201.031 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2055.210391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.210391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.683406 (E_RNA) where: Base-Base interactions energy: -1372.695 where: short stacking energy: -618.303 Base-Backbone interact. energy: -5.118 local terms energy: -690.870296 where: bonds (distance) C4'-P energy: -122.626 bonds (distance) P-C4' energy: -127.993 flat angles C4'-P-C4' energy: -159.458 flat angles P-C4'-P energy: -101.795 tors. eta vs tors. theta energy: -178.998 Dist. restrs. and SS energy: 13.473 (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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1992.691554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.691554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.859687 (E_RNA) where: Base-Base interactions energy: -1326.461 where: short stacking energy: -552.693 Base-Backbone interact. energy: -2.661 local terms energy: -669.737455 where: bonds (distance) C4'-P energy: -140.245 bonds (distance) P-C4' energy: -133.970 flat angles C4'-P-C4' energy: -139.999 flat angles P-C4'-P energy: -99.157 tors. eta vs tors. theta energy: -156.367 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1911.060848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.603273 (E_RNA) where: Base-Base interactions energy: -1272.552 where: short stacking energy: -539.657 Base-Backbone interact. energy: -5.013 local terms energy: -651.038360 where: bonds (distance) C4'-P energy: -142.319 bonds (distance) P-C4' energy: -139.016 flat angles C4'-P-C4' energy: -137.712 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -155.726 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1729.117316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.117316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.387354 (E_RNA) where: Base-Base interactions energy: -1165.685 where: short stacking energy: -510.957 Base-Backbone interact. energy: -3.868 local terms energy: -566.834076 where: bonds (distance) C4'-P energy: -106.168 bonds (distance) P-C4' energy: -119.959 flat angles C4'-P-C4' energy: -127.309 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -141.839 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1505.474928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.474928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.455736 (E_RNA) where: Base-Base interactions energy: -962.300 where: short stacking energy: -409.568 Base-Backbone interact. energy: 0.988 local terms energy: -547.144083 where: bonds (distance) C4'-P energy: -133.535 bonds (distance) P-C4' energy: -127.928 flat angles C4'-P-C4' energy: -130.975 flat angles P-C4'-P energy: -68.278 tors. eta vs tors. theta energy: -86.427 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1504.117539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.117539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.046792 (E_RNA) where: Base-Base interactions energy: -1003.750 where: short stacking energy: -432.041 Base-Backbone interact. energy: -4.404 local terms energy: -502.892905 where: bonds (distance) C4'-P energy: -78.459 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -74.357 tors. eta vs tors. theta energy: -97.144 Dist. restrs. and SS energy: 6.929 (S_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: 95 Temperature: 1.300000 Total energy: -1324.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.043474 (E_RNA) where: Base-Base interactions energy: -864.272 where: short stacking energy: -334.204 Base-Backbone interact. energy: -3.795 local terms energy: -462.976960 where: bonds (distance) C4'-P energy: -111.086 bonds (distance) P-C4' energy: -110.623 flat angles C4'-P-C4' energy: -101.245 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1149.429879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.429879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.626592 (E_RNA) where: Base-Base interactions energy: -751.792 where: short stacking energy: -305.112 Base-Backbone interact. energy: 3.933 local terms energy: -412.767295 where: bonds (distance) C4'-P energy: -102.758 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -120.122 flat angles P-C4'-P energy: -65.142 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 11.197 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2302.645741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.645741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.535709 (E_RNA) where: Base-Base interactions energy: -1530.094 where: short stacking energy: -669.546 Base-Backbone interact. energy: -5.665 local terms energy: -770.776543 where: bonds (distance) C4'-P energy: -143.239 bonds (distance) P-C4' energy: -149.262 flat angles C4'-P-C4' energy: -165.278 flat angles P-C4'-P energy: -121.929 tors. eta vs tors. theta energy: -191.069 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2208.950002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.950002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.780435 (E_RNA) where: Base-Base interactions energy: -1498.487 where: short stacking energy: -670.930 Base-Backbone interact. energy: -2.544 local terms energy: -714.749957 where: bonds (distance) C4'-P energy: -138.229 bonds (distance) P-C4' energy: -133.716 flat angles C4'-P-C4' energy: -144.708 flat angles P-C4'-P energy: -89.258 tors. eta vs tors. theta energy: -208.839 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2076.946940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.946940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.099617 (E_RNA) where: Base-Base interactions energy: -1397.674 where: short stacking energy: -638.202 Base-Backbone interact. energy: 0.594 local terms energy: -690.019617 where: bonds (distance) C4'-P energy: -127.622 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -144.469 flat angles P-C4'-P energy: -99.483 tors. eta vs tors. theta energy: -181.055 Dist. restrs. and SS energy: 10.153 (S_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: 96 Temperature: 1.050000 Total energy: -2004.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.569294 (E_RNA) where: Base-Base interactions energy: -1348.677 where: short stacking energy: -577.117 Base-Backbone interact. energy: -2.465 local terms energy: -660.427021 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -122.389 flat angles C4'-P-C4' energy: -148.745 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -165.707 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1880.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.593080 (E_RNA) where: Base-Base interactions energy: -1278.030 where: short stacking energy: -497.520 Base-Backbone interact. energy: -2.690 local terms energy: -606.872448 where: bonds (distance) C4'-P energy: -116.719 bonds (distance) P-C4' energy: -126.495 flat angles C4'-P-C4' energy: -129.383 flat angles P-C4'-P energy: -84.943 tors. eta vs tors. theta energy: -149.333 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1722.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.444557 (E_RNA) where: Base-Base interactions energy: -1156.218 where: short stacking energy: -499.070 Base-Backbone interact. energy: 1.535 local terms energy: -579.761161 where: bonds (distance) C4'-P energy: -119.311 bonds (distance) P-C4' energy: -118.692 flat angles C4'-P-C4' energy: -131.149 flat angles P-C4'-P energy: -87.342 tors. eta vs tors. theta energy: -123.267 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1457.486174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.486174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.028284 (E_RNA) where: Base-Base interactions energy: -978.488 where: short stacking energy: -429.172 Base-Backbone interact. energy: 1.414 local terms energy: -487.953948 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -102.562 flat angles C4'-P-C4' energy: -100.812 flat angles P-C4'-P energy: -88.366 tors. eta vs tors. theta energy: -96.967 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1450.398137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.398137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.826972 (E_RNA) where: Base-Base interactions energy: -961.725 where: short stacking energy: -406.886 Base-Backbone interact. energy: -2.042 local terms energy: -493.059377 where: bonds (distance) C4'-P energy: -82.268 bonds (distance) P-C4' energy: -125.367 flat angles C4'-P-C4' energy: -119.962 flat angles P-C4'-P energy: -79.440 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 6.429 (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: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1341.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.985068 (E_RNA) where: Base-Base interactions energy: -869.139 where: short stacking energy: -363.705 Base-Backbone interact. energy: -4.174 local terms energy: -481.671506 where: bonds (distance) C4'-P energy: -101.188 bonds (distance) P-C4' energy: -117.743 flat angles C4'-P-C4' energy: -116.845 flat angles P-C4'-P energy: -72.888 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: 13.915 (S_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: 96 Temperature: 1.350000 Total energy: -1138.910802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.910802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.790979 (E_RNA) where: Base-Base interactions energy: -774.123 where: short stacking energy: -302.462 Base-Backbone interact. energy: -1.225 local terms energy: -380.443066 where: bonds (distance) C4'-P energy: -106.197 bonds (distance) P-C4' energy: -116.267 flat angles C4'-P-C4' energy: -86.776 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 16.880 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2279.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.352774 (E_RNA) where: Base-Base interactions energy: -1562.210 where: short stacking energy: -648.240 Base-Backbone interact. energy: -4.381 local terms energy: -717.761971 where: bonds (distance) C4'-P energy: -128.298 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -148.425 flat angles P-C4'-P energy: -111.211 tors. eta vs tors. theta energy: -193.091 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2196.110236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.110236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.803105 (E_RNA) where: Base-Base interactions energy: -1479.443 where: short stacking energy: -648.084 Base-Backbone interact. energy: -2.774 local terms energy: -717.586088 where: bonds (distance) C4'-P energy: -145.882 bonds (distance) P-C4' energy: -120.492 flat angles C4'-P-C4' energy: -156.684 flat angles P-C4'-P energy: -97.710 tors. eta vs tors. theta energy: -196.818 Dist. restrs. and SS energy: 3.693 (S_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: 97 Temperature: 1.000000 Total energy: -2083.165757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.165757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.194353 (E_RNA) where: Base-Base interactions energy: -1391.587 where: short stacking energy: -598.907 Base-Backbone interact. energy: -1.466 local terms energy: -697.141176 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -145.025 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -191.117 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1989.840635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.840635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.620523 (E_RNA) where: Base-Base interactions energy: -1328.731 where: short stacking energy: -570.736 Base-Backbone interact. energy: -2.464 local terms energy: -669.426043 where: bonds (distance) C4'-P energy: -114.889 bonds (distance) P-C4' energy: -124.152 flat angles C4'-P-C4' energy: -153.277 flat angles P-C4'-P energy: -110.192 tors. eta vs tors. theta energy: -166.917 Dist. restrs. and SS energy: 10.780 (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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1885.259991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.259991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.373395 (E_RNA) where: Base-Base interactions energy: -1289.724 where: short stacking energy: -493.580 Base-Backbone interact. energy: -1.839 local terms energy: -601.810729 where: bonds (distance) C4'-P energy: -116.905 bonds (distance) P-C4' energy: -127.678 flat angles C4'-P-C4' energy: -136.535 flat angles P-C4'-P energy: -87.358 tors. eta vs tors. theta energy: -133.335 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1782.702325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.702325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.514249 (E_RNA) where: Base-Base interactions energy: -1195.430 where: short stacking energy: -515.522 Base-Backbone interact. energy: 0.103 local terms energy: -606.187330 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -121.077 flat angles C4'-P-C4' energy: -140.651 flat angles P-C4'-P energy: -81.666 tors. eta vs tors. theta energy: -150.303 Dist. restrs. and SS energy: 18.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1516.528424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.528424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.112214 (E_RNA) where: Base-Base interactions energy: -970.509 where: short stacking energy: -410.945 Base-Backbone interact. energy: -3.499 local terms energy: -550.103858 where: bonds (distance) C4'-P energy: -128.597 bonds (distance) P-C4' energy: -115.762 flat angles C4'-P-C4' energy: -126.238 flat angles P-C4'-P energy: -74.176 tors. eta vs tors. theta energy: -105.331 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1496.123738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.123738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.324055 (E_RNA) where: Base-Base interactions energy: -975.798 where: short stacking energy: -404.326 Base-Backbone interact. energy: -2.665 local terms energy: -525.860977 where: bonds (distance) C4'-P energy: -112.650 bonds (distance) P-C4' energy: -137.405 flat angles C4'-P-C4' energy: -102.002 flat angles P-C4'-P energy: -75.235 tors. eta vs tors. theta energy: -98.569 Dist. restrs. and SS energy: 8.200 (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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1265.711185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.711185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.560146 (E_RNA) where: Base-Base interactions energy: -821.789 where: short stacking energy: -329.760 Base-Backbone interact. energy: 0.862 local terms energy: -467.632497 where: bonds (distance) C4'-P energy: -103.713 bonds (distance) P-C4' energy: -135.903 flat angles C4'-P-C4' energy: -97.464 flat angles P-C4'-P energy: -69.071 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 22.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1160.698638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.698638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.135160 (E_RNA) where: Base-Base interactions energy: -742.681 where: short stacking energy: -340.184 Base-Backbone interact. energy: -1.523 local terms energy: -437.931893 where: bonds (distance) C4'-P energy: -102.792 bonds (distance) P-C4' energy: -95.961 flat angles C4'-P-C4' energy: -105.409 flat angles P-C4'-P energy: -67.029 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 21.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2321.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.155877 (E_RNA) where: Base-Base interactions energy: -1595.691 where: short stacking energy: -673.969 Base-Backbone interact. energy: -1.448 local terms energy: -729.017637 where: bonds (distance) C4'-P energy: -130.339 bonds (distance) P-C4' energy: -146.167 flat angles C4'-P-C4' energy: -159.716 flat angles P-C4'-P energy: -98.169 tors. eta vs tors. theta energy: -194.627 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2227.766863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.766863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.646492 (E_RNA) where: Base-Base interactions energy: -1523.948 where: short stacking energy: -661.317 Base-Backbone interact. energy: -0.606 local terms energy: -707.092977 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -115.308 flat angles C4'-P-C4' energy: -155.281 flat angles P-C4'-P energy: -92.124 tors. eta vs tors. theta energy: -203.263 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2043.399258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.399258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.259541 (E_RNA) where: Base-Base interactions energy: -1357.318 where: short stacking energy: -601.008 Base-Backbone interact. energy: -2.210 local terms energy: -691.731540 where: bonds (distance) C4'-P energy: -115.859 bonds (distance) P-C4' energy: -141.518 flat angles C4'-P-C4' energy: -157.491 flat angles P-C4'-P energy: -99.575 tors. eta vs tors. theta energy: -177.289 Dist. restrs. and SS energy: 7.860 (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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2019.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.659560 (E_RNA) where: Base-Base interactions energy: -1340.530 where: short stacking energy: -568.843 Base-Backbone interact. energy: 5.360 local terms energy: -691.489177 where: bonds (distance) C4'-P energy: -146.279 bonds (distance) P-C4' energy: -126.151 flat angles C4'-P-C4' energy: -149.357 flat angles P-C4'-P energy: -99.367 tors. eta vs tors. theta energy: -170.336 Dist. restrs. and SS energy: 7.054 (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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1911.209568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.209568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.724087 (E_RNA) where: Base-Base interactions energy: -1328.815 where: short stacking energy: -546.507 Base-Backbone interact. energy: -3.668 local terms energy: -590.240682 where: bonds (distance) C4'-P energy: -106.478 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -149.915 flat angles P-C4'-P energy: -84.861 tors. eta vs tors. theta energy: -145.315 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1758.136931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.136931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.191183 (E_RNA) where: Base-Base interactions energy: -1152.712 where: short stacking energy: -474.433 Base-Backbone interact. energy: -0.219 local terms energy: -611.260161 where: bonds (distance) C4'-P energy: -113.152 bonds (distance) P-C4' energy: -128.351 flat angles C4'-P-C4' energy: -133.727 flat angles P-C4'-P energy: -95.867 tors. eta vs tors. theta energy: -140.163 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1515.749319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.749319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.551146 (E_RNA) where: Base-Base interactions energy: -991.677 where: short stacking energy: -399.604 Base-Backbone interact. energy: 0.368 local terms energy: -527.241323 where: bonds (distance) C4'-P energy: -116.968 bonds (distance) P-C4' energy: -111.110 flat angles C4'-P-C4' energy: -121.019 flat angles P-C4'-P energy: -87.083 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1465.538775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.538775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.014947 (E_RNA) where: Base-Base interactions energy: -975.013 where: short stacking energy: -425.994 Base-Backbone interact. energy: -0.417 local terms energy: -499.585127 where: bonds (distance) C4'-P energy: -95.478 bonds (distance) P-C4' energy: -94.039 flat angles C4'-P-C4' energy: -126.128 flat angles P-C4'-P energy: -75.047 tors. eta vs tors. theta energy: -108.893 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1338.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.876790 (E_RNA) where: Base-Base interactions energy: -889.133 where: short stacking energy: -373.185 Base-Backbone interact. energy: -4.032 local terms energy: -457.712547 where: bonds (distance) C4'-P energy: -113.988 bonds (distance) P-C4' energy: -96.845 flat angles C4'-P-C4' energy: -124.488 flat angles P-C4'-P energy: -62.290 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1153.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.090220 (E_RNA) where: Base-Base interactions energy: -784.796 where: short stacking energy: -326.794 Base-Backbone interact. energy: -3.513 local terms energy: -374.781463 where: bonds (distance) C4'-P energy: -94.180 bonds (distance) P-C4' energy: -108.959 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 10.082 (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: 99 Temperature: 0.900000 Total energy: -2273.455354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.455354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.785334 (E_RNA) where: Base-Base interactions energy: -1556.528 where: short stacking energy: -642.027 Base-Backbone interact. energy: -3.954 local terms energy: -718.303116 where: bonds (distance) C4'-P energy: -148.576 bonds (distance) P-C4' energy: -128.619 flat angles C4'-P-C4' energy: -149.902 flat angles P-C4'-P energy: -103.420 tors. eta vs tors. theta energy: -187.787 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2249.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.387280 (E_RNA) where: Base-Base interactions energy: -1492.388 where: short stacking energy: -673.176 Base-Backbone interact. energy: -1.797 local terms energy: -758.202618 where: bonds (distance) C4'-P energy: -145.526 bonds (distance) P-C4' energy: -138.098 flat angles C4'-P-C4' energy: -160.608 flat angles P-C4'-P energy: -110.945 tors. eta vs tors. theta energy: -203.026 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2038.091754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.091754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.020258 (E_RNA) where: Base-Base interactions energy: -1313.962 where: short stacking energy: -584.762 Base-Backbone interact. energy: -1.803 local terms energy: -731.255854 where: bonds (distance) C4'-P energy: -138.605 bonds (distance) P-C4' energy: -145.994 flat angles C4'-P-C4' energy: -157.947 flat angles P-C4'-P energy: -101.917 tors. eta vs tors. theta energy: -186.792 Dist. restrs. and SS energy: 8.929 (S_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: 99 Temperature: 1.050000 Total energy: -2002.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.761834 (E_RNA) where: Base-Base interactions energy: -1348.222 where: short stacking energy: -577.477 Base-Backbone interact. energy: -1.854 local terms energy: -660.685087 where: bonds (distance) C4'-P energy: -129.675 bonds (distance) P-C4' energy: -126.722 flat angles C4'-P-C4' energy: -146.033 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -170.813 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1903.298398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.298398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.404881 (E_RNA) where: Base-Base interactions energy: -1253.039 where: short stacking energy: -525.287 Base-Backbone interact. energy: -2.526 local terms energy: -667.839707 where: bonds (distance) C4'-P energy: -124.883 bonds (distance) P-C4' energy: -136.130 flat angles C4'-P-C4' energy: -139.822 flat angles P-C4'-P energy: -102.740 tors. eta vs tors. theta energy: -164.265 Dist. restrs. and SS energy: 20.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1728.501007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.501007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.265753 (E_RNA) where: Base-Base interactions energy: -1138.803 where: short stacking energy: -468.149 Base-Backbone interact. energy: -0.978 local terms energy: -600.484556 where: bonds (distance) C4'-P energy: -110.382 bonds (distance) P-C4' energy: -124.810 flat angles C4'-P-C4' energy: -132.114 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -148.209 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1525.244502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.244502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.495403 (E_RNA) where: Base-Base interactions energy: -986.877 where: short stacking energy: -425.315 Base-Backbone interact. energy: -3.341 local terms energy: -541.276578 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -124.172 flat angles C4'-P-C4' energy: -127.464 flat angles P-C4'-P energy: -67.478 tors. eta vs tors. theta energy: -116.447 Dist. restrs. and SS energy: 6.251 (S_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: 99 Temperature: 1.250000 Total energy: -1357.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.051619 (E_RNA) where: Base-Base interactions energy: -854.569 where: short stacking energy: -383.770 Base-Backbone interact. energy: -2.696 local terms energy: -511.786802 where: bonds (distance) C4'-P energy: -112.871 bonds (distance) P-C4' energy: -133.998 flat angles C4'-P-C4' energy: -107.486 flat angles P-C4'-P energy: -72.352 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: 11.526 (S_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: 99 Temperature: 1.300000 Total energy: -1392.048364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.048364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.403687 (E_RNA) where: Base-Base interactions energy: -937.117 where: short stacking energy: -402.745 Base-Backbone interact. energy: 2.634 local terms energy: -469.920877 where: bonds (distance) C4'-P energy: -102.503 bonds (distance) P-C4' energy: -125.762 flat angles C4'-P-C4' energy: -93.767 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -88.072 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1171.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.996855 (E_RNA) where: Base-Base interactions energy: -753.538 where: short stacking energy: -321.341 Base-Backbone interact. energy: 4.820 local terms energy: -431.278932 where: bonds (distance) C4'-P energy: -115.480 bonds (distance) P-C4' energy: -119.651 flat angles C4'-P-C4' energy: -90.829 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 8.924 (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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2279.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.341061 (E_RNA) where: Base-Base interactions energy: -1529.833 where: short stacking energy: -639.817 Base-Backbone interact. energy: -0.912 local terms energy: -753.595627 where: bonds (distance) C4'-P energy: -133.344 bonds (distance) P-C4' energy: -146.962 flat angles C4'-P-C4' energy: -161.506 flat angles P-C4'-P energy: -112.058 tors. eta vs tors. theta energy: -199.725 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2244.699982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.699982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.005803 (E_RNA) where: Base-Base interactions energy: -1516.933 where: short stacking energy: -655.097 Base-Backbone interact. energy: -3.865 local terms energy: -726.207846 where: bonds (distance) C4'-P energy: -131.837 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -148.062 flat angles P-C4'-P energy: -102.923 tors. eta vs tors. theta energy: -202.773 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2086.845867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.845867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.062257 (E_RNA) where: Base-Base interactions energy: -1384.781 where: short stacking energy: -621.391 Base-Backbone interact. energy: -0.974 local terms energy: -710.307130 where: bonds (distance) C4'-P energy: -132.259 bonds (distance) P-C4' energy: -142.487 flat angles C4'-P-C4' energy: -149.902 flat angles P-C4'-P energy: -95.301 tors. eta vs tors. theta energy: -190.359 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2003.070626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.070626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.433240 (E_RNA) where: Base-Base interactions energy: -1332.144 where: short stacking energy: -571.551 Base-Backbone interact. energy: -4.373 local terms energy: -673.916892 where: bonds (distance) C4'-P energy: -116.359 bonds (distance) P-C4' energy: -149.840 flat angles C4'-P-C4' energy: -144.503 flat angles P-C4'-P energy: -98.259 tors. eta vs tors. theta energy: -164.955 Dist. restrs. and SS energy: 7.363 (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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1909.950455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.950455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.470182 (E_RNA) where: Base-Base interactions energy: -1291.577 where: short stacking energy: -550.995 Base-Backbone interact. energy: -4.516 local terms energy: -621.377210 where: bonds (distance) C4'-P energy: -124.022 bonds (distance) P-C4' energy: -105.824 flat angles C4'-P-C4' energy: -143.924 flat angles P-C4'-P energy: -92.235 tors. eta vs tors. theta energy: -155.371 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1754.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.745627 (E_RNA) where: Base-Base interactions energy: -1188.009 where: short stacking energy: -492.993 Base-Backbone interact. energy: 0.584 local terms energy: -574.320082 where: bonds (distance) C4'-P energy: -97.723 bonds (distance) P-C4' energy: -140.354 flat angles C4'-P-C4' energy: -131.461 flat angles P-C4'-P energy: -78.323 tors. eta vs tors. theta energy: -126.459 Dist. restrs. and SS energy: 7.007 (S_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: 100 Temperature: 1.200000 Total energy: -1501.923784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.923784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.358688 (E_RNA) where: Base-Base interactions energy: -960.769 where: short stacking energy: -400.172 Base-Backbone interact. energy: -2.474 local terms energy: -540.116063 where: bonds (distance) C4'-P energy: -113.321 bonds (distance) P-C4' energy: -117.874 flat angles C4'-P-C4' energy: -130.003 flat angles P-C4'-P energy: -83.727 tors. eta vs tors. theta energy: -95.191 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1409.886957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.886957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.969588 (E_RNA) where: Base-Base interactions energy: -906.779 where: short stacking energy: -390.148 Base-Backbone interact. energy: 2.901 local terms energy: -516.091542 where: bonds (distance) C4'-P energy: -121.511 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -121.947 flat angles P-C4'-P energy: -71.943 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 10.083 (S_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: 100 Temperature: 1.300000 Total energy: -1363.363432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.363432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.708211 (E_RNA) where: Base-Base interactions energy: -881.353 where: short stacking energy: -391.468 Base-Backbone interact. energy: 0.823 local terms energy: -494.179008 where: bonds (distance) C4'-P energy: -103.697 bonds (distance) P-C4' energy: -117.745 flat angles C4'-P-C4' energy: -113.694 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -85.916 Dist. restrs. and SS energy: 11.345 (S_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: 100 Temperature: 1.350000 Total energy: -1116.972123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.972123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.125173 (E_RNA) where: Base-Base interactions energy: -697.173 where: short stacking energy: -318.473 Base-Backbone interact. energy: -4.309 local terms energy: -434.642755 where: bonds (distance) C4'-P energy: -107.907 bonds (distance) P-C4' energy: -104.839 flat angles C4'-P-C4' energy: -89.781 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 19.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2294.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.121456 (E_RNA) where: Base-Base interactions energy: -1552.548 where: short stacking energy: -661.304 Base-Backbone interact. energy: -4.567 local terms energy: -743.006720 where: bonds (distance) C4'-P energy: -147.424 bonds (distance) P-C4' energy: -140.374 flat angles C4'-P-C4' energy: -151.457 flat angles P-C4'-P energy: -103.273 tors. eta vs tors. theta energy: -200.477 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2215.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.152088 (E_RNA) where: Base-Base interactions energy: -1499.638 where: short stacking energy: -654.044 Base-Backbone interact. energy: -4.706 local terms energy: -713.808170 where: bonds (distance) C4'-P energy: -134.200 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -152.454 flat angles P-C4'-P energy: -109.895 tors. eta vs tors. theta energy: -195.169 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2055.331719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.331719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.948508 (E_RNA) where: Base-Base interactions energy: -1354.650 where: short stacking energy: -609.005 Base-Backbone interact. energy: -2.697 local terms energy: -706.601347 where: bonds (distance) C4'-P energy: -146.078 bonds (distance) P-C4' energy: -127.973 flat angles C4'-P-C4' energy: -149.699 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -178.012 Dist. restrs. and SS energy: 8.617 (S_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: 101 Temperature: 1.050000 Total energy: -1936.860399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.860399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.665956 (E_RNA) where: Base-Base interactions energy: -1288.162 where: short stacking energy: -565.962 Base-Backbone interact. energy: -5.794 local terms energy: -653.710316 where: bonds (distance) C4'-P energy: -119.035 bonds (distance) P-C4' energy: -123.629 flat angles C4'-P-C4' energy: -146.652 flat angles P-C4'-P energy: -91.320 tors. eta vs tors. theta energy: -173.074 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1900.049266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.049266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.093695 (E_RNA) where: Base-Base interactions energy: -1262.155 where: short stacking energy: -546.633 Base-Backbone interact. energy: -4.465 local terms energy: -642.473586 where: bonds (distance) C4'-P energy: -133.055 bonds (distance) P-C4' energy: -113.327 flat angles C4'-P-C4' energy: -137.875 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -178.242 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1774.248604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.248604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.186783 (E_RNA) where: Base-Base interactions energy: -1171.764 where: short stacking energy: -479.355 Base-Backbone interact. energy: 1.740 local terms energy: -618.163250 where: bonds (distance) C4'-P energy: -102.148 bonds (distance) P-C4' energy: -133.522 flat angles C4'-P-C4' energy: -144.353 flat angles P-C4'-P energy: -94.445 tors. eta vs tors. theta energy: -143.695 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1500.366787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.366787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.891787 (E_RNA) where: Base-Base interactions energy: -979.239 where: short stacking energy: -413.568 Base-Backbone interact. energy: -1.045 local terms energy: -521.607640 where: bonds (distance) C4'-P energy: -106.819 bonds (distance) P-C4' energy: -132.165 flat angles C4'-P-C4' energy: -118.141 flat angles P-C4'-P energy: -73.119 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1381.194232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.533272 (E_RNA) where: Base-Base interactions energy: -856.085 where: short stacking energy: -361.269 Base-Backbone interact. energy: -3.487 local terms energy: -532.960775 where: bonds (distance) C4'-P energy: -120.983 bonds (distance) P-C4' energy: -131.289 flat angles C4'-P-C4' energy: -123.963 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: 11.339 (S_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: 101 Temperature: 1.300000 Total energy: -1364.048029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.048029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.360074 (E_RNA) where: Base-Base interactions energy: -884.606 where: short stacking energy: -346.770 Base-Backbone interact. energy: 4.606 local terms energy: -495.359827 where: bonds (distance) C4'-P energy: -123.264 bonds (distance) P-C4' energy: -116.560 flat angles C4'-P-C4' energy: -118.275 flat angles P-C4'-P energy: -70.623 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1145.076123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.076123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.566266 (E_RNA) where: Base-Base interactions energy: -739.060 where: short stacking energy: -329.743 Base-Backbone interact. energy: 5.049 local terms energy: -427.556163 where: bonds (distance) C4'-P energy: -91.732 bonds (distance) P-C4' energy: -123.575 flat angles C4'-P-C4' energy: -106.467 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 16.490 (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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2301.357127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.357127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.767882 (E_RNA) where: Base-Base interactions energy: -1560.696 where: short stacking energy: -651.352 Base-Backbone interact. energy: -6.485 local terms energy: -740.586348 where: bonds (distance) C4'-P energy: -141.008 bonds (distance) P-C4' energy: -140.081 flat angles C4'-P-C4' energy: -152.513 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -204.054 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2195.075948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.075948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.203753 (E_RNA) where: Base-Base interactions energy: -1487.631 where: short stacking energy: -637.410 Base-Backbone interact. energy: 2.772 local terms energy: -712.344810 where: bonds (distance) C4'-P energy: -132.463 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -156.873 flat angles P-C4'-P energy: -99.842 tors. eta vs tors. theta energy: -186.451 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2082.375737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.375737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.437215 (E_RNA) where: Base-Base interactions energy: -1358.717 where: short stacking energy: -617.205 Base-Backbone interact. energy: -3.447 local terms energy: -727.273558 where: bonds (distance) C4'-P energy: -141.925 bonds (distance) P-C4' energy: -148.441 flat angles C4'-P-C4' energy: -145.555 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -178.301 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1940.402720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.402720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.602620 (E_RNA) where: Base-Base interactions energy: -1268.364 where: short stacking energy: -534.310 Base-Backbone interact. energy: -3.775 local terms energy: -678.463348 where: bonds (distance) C4'-P energy: -124.862 bonds (distance) P-C4' energy: -138.491 flat angles C4'-P-C4' energy: -144.212 flat angles P-C4'-P energy: -103.551 tors. eta vs tors. theta energy: -167.348 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1913.141978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.051503 (E_RNA) where: Base-Base interactions energy: -1275.972 where: short stacking energy: -567.200 Base-Backbone interact. energy: -0.889 local terms energy: -649.190639 where: bonds (distance) C4'-P energy: -116.662 bonds (distance) P-C4' energy: -137.891 flat angles C4'-P-C4' energy: -141.478 flat angles P-C4'-P energy: -89.799 tors. eta vs tors. theta energy: -163.361 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1787.446253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.446253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.361472 (E_RNA) where: Base-Base interactions energy: -1191.549 where: short stacking energy: -506.235 Base-Backbone interact. energy: 2.516 local terms energy: -610.328124 where: bonds (distance) C4'-P energy: -123.005 bonds (distance) P-C4' energy: -123.531 flat angles C4'-P-C4' energy: -133.197 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -135.390 Dist. restrs. and SS energy: 11.915 (S_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: 102 Temperature: 1.200000 Total energy: -1501.300223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.300223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.696658 (E_RNA) where: Base-Base interactions energy: -953.561 where: short stacking energy: -430.422 Base-Backbone interact. energy: -2.566 local terms energy: -552.570232 where: bonds (distance) C4'-P energy: -129.730 bonds (distance) P-C4' energy: -126.894 flat angles C4'-P-C4' energy: -121.820 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -97.662 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1367.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.318157 (E_RNA) where: Base-Base interactions energy: -862.119 where: short stacking energy: -376.009 Base-Backbone interact. energy: -1.079 local terms energy: -518.119242 where: bonds (distance) C4'-P energy: -106.050 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -121.478 flat angles P-C4'-P energy: -76.274 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: 13.888 (S_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: 102 Temperature: 1.300000 Total energy: -1381.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.440863 (E_RNA) where: Base-Base interactions energy: -905.583 where: short stacking energy: -356.710 Base-Backbone interact. energy: -3.465 local terms energy: -485.392886 where: bonds (distance) C4'-P energy: -106.843 bonds (distance) P-C4' energy: -118.226 flat angles C4'-P-C4' energy: -109.996 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -79.748 Dist. restrs. and SS energy: 13.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1286.411778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.411778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.393162 (E_RNA) where: Base-Base interactions energy: -838.064 where: short stacking energy: -370.776 Base-Backbone interact. energy: -4.041 local terms energy: -454.288134 where: bonds (distance) C4'-P energy: -95.909 bonds (distance) P-C4' energy: -124.381 flat angles C4'-P-C4' energy: -101.757 flat angles P-C4'-P energy: -60.762 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2289.376777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.376777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.862655 (E_RNA) where: Base-Base interactions energy: -1564.041 where: short stacking energy: -672.926 Base-Backbone interact. energy: -3.659 local terms energy: -728.163357 where: bonds (distance) C4'-P energy: -130.103 bonds (distance) P-C4' energy: -124.987 flat angles C4'-P-C4' energy: -168.632 flat angles P-C4'-P energy: -110.230 tors. eta vs tors. theta energy: -194.211 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2192.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.084634 (E_RNA) where: Base-Base interactions energy: -1476.170 where: short stacking energy: -637.761 Base-Backbone interact. energy: -3.965 local terms energy: -715.948772 where: bonds (distance) C4'-P energy: -134.086 bonds (distance) P-C4' energy: -146.806 flat angles C4'-P-C4' energy: -148.622 flat angles P-C4'-P energy: -105.562 tors. eta vs tors. theta energy: -180.873 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2058.472293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.472293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.848853 (E_RNA) where: Base-Base interactions energy: -1376.256 where: short stacking energy: -602.390 Base-Backbone interact. energy: -3.720 local terms energy: -684.873118 where: bonds (distance) C4'-P energy: -134.641 bonds (distance) P-C4' energy: -137.368 flat angles C4'-P-C4' energy: -144.099 flat angles P-C4'-P energy: -90.674 tors. eta vs tors. theta energy: -178.092 Dist. restrs. and SS energy: 6.377 (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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1970.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.643755 (E_RNA) where: Base-Base interactions energy: -1355.793 where: short stacking energy: -569.390 Base-Backbone interact. energy: 1.531 local terms energy: -624.382302 where: bonds (distance) C4'-P energy: -108.009 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -134.042 flat angles P-C4'-P energy: -89.054 tors. eta vs tors. theta energy: -163.023 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1833.042050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.042050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.948691 (E_RNA) where: Base-Base interactions energy: -1233.820 where: short stacking energy: -536.397 Base-Backbone interact. energy: -4.683 local terms energy: -602.445446 where: bonds (distance) C4'-P energy: -108.588 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -137.566 flat angles P-C4'-P energy: -77.171 tors. eta vs tors. theta energy: -156.318 Dist. restrs. and SS energy: 7.907 (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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1802.601834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.601834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.560766 (E_RNA) where: Base-Base interactions energy: -1217.615 where: short stacking energy: -514.863 Base-Backbone interact. energy: -2.715 local terms energy: -593.230884 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -125.223 flat angles C4'-P-C4' energy: -144.762 flat angles P-C4'-P energy: -72.750 tors. eta vs tors. theta energy: -142.440 Dist. restrs. and SS energy: 10.959 (S_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: 103 Temperature: 1.200000 Total energy: -1528.372633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.372633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.756702 (E_RNA) where: Base-Base interactions energy: -1013.658 where: short stacking energy: -403.829 Base-Backbone interact. energy: 0.171 local terms energy: -519.269793 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -112.258 flat angles C4'-P-C4' energy: -115.464 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -97.544 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1424.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.170836 (E_RNA) where: Base-Base interactions energy: -916.718 where: short stacking energy: -401.707 Base-Backbone interact. energy: -2.221 local terms energy: -515.231246 where: bonds (distance) C4'-P energy: -103.548 bonds (distance) P-C4' energy: -119.159 flat angles C4'-P-C4' energy: -113.965 flat angles P-C4'-P energy: -76.795 tors. eta vs tors. theta energy: -101.763 Dist. restrs. and SS energy: 9.378 (S_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: 103 Temperature: 1.300000 Total energy: -1380.700203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.700203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.970840 (E_RNA) where: Base-Base interactions energy: -906.605 where: short stacking energy: -354.796 Base-Backbone interact. energy: -2.691 local terms energy: -485.675048 where: bonds (distance) C4'-P energy: -96.760 bonds (distance) P-C4' energy: -115.342 flat angles C4'-P-C4' energy: -123.126 flat angles P-C4'-P energy: -77.946 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1250.926221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.926221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.657241 (E_RNA) where: Base-Base interactions energy: -813.191 where: short stacking energy: -340.874 Base-Backbone interact. energy: 6.905 local terms energy: -451.371311 where: bonds (distance) C4'-P energy: -84.752 bonds (distance) P-C4' energy: -118.327 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -58.530 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2297.181695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.181695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.997196 (E_RNA) where: Base-Base interactions energy: -1532.820 where: short stacking energy: -689.006 Base-Backbone interact. energy: -5.853 local terms energy: -760.323916 where: bonds (distance) C4'-P energy: -137.753 bonds (distance) P-C4' energy: -142.774 flat angles C4'-P-C4' energy: -157.496 flat angles P-C4'-P energy: -117.154 tors. eta vs tors. theta energy: -205.147 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2191.543388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.543388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.229321 (E_RNA) where: Base-Base interactions energy: -1475.904 where: short stacking energy: -623.440 Base-Backbone interact. energy: -5.042 local terms energy: -715.283489 where: bonds (distance) C4'-P energy: -137.917 bonds (distance) P-C4' energy: -135.019 flat angles C4'-P-C4' energy: -160.789 flat angles P-C4'-P energy: -101.959 tors. eta vs tors. theta energy: -179.599 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2039.785010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.785010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.890254 (E_RNA) where: Base-Base interactions energy: -1392.001 where: short stacking energy: -624.106 Base-Backbone interact. energy: 6.338 local terms energy: -659.226469 where: bonds (distance) C4'-P energy: -117.738 bonds (distance) P-C4' energy: -136.643 flat angles C4'-P-C4' energy: -154.298 flat angles P-C4'-P energy: -71.566 tors. eta vs tors. theta energy: -178.982 Dist. restrs. and SS energy: 5.105 (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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1991.756450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.756450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.861625 (E_RNA) where: Base-Base interactions energy: -1340.916 where: short stacking energy: -571.208 Base-Backbone interact. energy: 2.463 local terms energy: -661.409108 where: bonds (distance) C4'-P energy: -140.114 bonds (distance) P-C4' energy: -129.878 flat angles C4'-P-C4' energy: -144.832 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -154.194 Dist. restrs. and SS energy: 8.105 (S_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: -1889.799191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.799191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.706499 (E_RNA) where: Base-Base interactions energy: -1241.953 where: short stacking energy: -530.238 Base-Backbone interact. energy: 1.633 local terms energy: -659.386655 where: bonds (distance) C4'-P energy: -134.503 bonds (distance) P-C4' energy: -127.758 flat angles C4'-P-C4' energy: -142.812 flat angles P-C4'-P energy: -89.855 tors. eta vs tors. theta energy: -164.458 Dist. restrs. and SS energy: 9.907 (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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1806.897422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.897422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.818912 (E_RNA) where: Base-Base interactions energy: -1229.280 where: short stacking energy: -503.969 Base-Backbone interact. energy: -0.868 local terms energy: -582.670940 where: bonds (distance) C4'-P energy: -121.289 bonds (distance) P-C4' energy: -123.214 flat angles C4'-P-C4' energy: -113.616 flat angles P-C4'-P energy: -76.222 tors. eta vs tors. theta energy: -148.329 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1550.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.505268 (E_RNA) where: Base-Base interactions energy: -993.852 where: short stacking energy: -433.605 Base-Backbone interact. energy: 1.040 local terms energy: -567.693700 where: bonds (distance) C4'-P energy: -123.393 bonds (distance) P-C4' energy: -127.220 flat angles C4'-P-C4' energy: -124.178 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -111.935 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1426.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.965963 (E_RNA) where: Base-Base interactions energy: -931.615 where: short stacking energy: -400.127 Base-Backbone interact. energy: 2.706 local terms energy: -502.057097 where: bonds (distance) C4'-P energy: -112.990 bonds (distance) P-C4' energy: -102.354 flat angles C4'-P-C4' energy: -108.434 flat angles P-C4'-P energy: -66.347 tors. eta vs tors. theta energy: -111.933 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1447.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.971298 (E_RNA) where: Base-Base interactions energy: -950.132 where: short stacking energy: -421.736 Base-Backbone interact. energy: 2.652 local terms energy: -502.491147 where: bonds (distance) C4'-P energy: -112.108 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -113.063 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -105.846 Dist. restrs. and SS energy: 2.765 (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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1235.642256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.642256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.318207 (E_RNA) where: Base-Base interactions energy: -808.863 where: short stacking energy: -333.889 Base-Backbone interact. energy: -2.903 local terms energy: -435.552246 where: bonds (distance) C4'-P energy: -116.431 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -113.014 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2297.026179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.026179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.659456 (E_RNA) where: Base-Base interactions energy: -1539.539 where: short stacking energy: -680.349 Base-Backbone interact. energy: -4.472 local terms energy: -754.648339 where: bonds (distance) C4'-P energy: -140.865 bonds (distance) P-C4' energy: -152.915 flat angles C4'-P-C4' energy: -153.363 flat angles P-C4'-P energy: -107.369 tors. eta vs tors. theta energy: -200.136 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2239.171940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.171940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.718977 (E_RNA) where: Base-Base interactions energy: -1521.068 where: short stacking energy: -631.434 Base-Backbone interact. energy: -5.429 local terms energy: -719.221650 where: bonds (distance) C4'-P energy: -136.204 bonds (distance) P-C4' energy: -129.278 flat angles C4'-P-C4' energy: -155.832 flat angles P-C4'-P energy: -101.526 tors. eta vs tors. theta energy: -196.381 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2031.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.678622 (E_RNA) where: Base-Base interactions energy: -1337.670 where: short stacking energy: -583.602 Base-Backbone interact. energy: -3.172 local terms energy: -697.836516 where: bonds (distance) C4'-P energy: -119.350 bonds (distance) P-C4' energy: -133.306 flat angles C4'-P-C4' energy: -157.786 flat angles P-C4'-P energy: -107.440 tors. eta vs tors. theta energy: -179.955 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1983.497850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.497850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.163579 (E_RNA) where: Base-Base interactions energy: -1331.672 where: short stacking energy: -549.881 Base-Backbone interact. energy: -6.457 local terms energy: -652.034537 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -130.072 flat angles C4'-P-C4' energy: -146.177 flat angles P-C4'-P energy: -89.501 tors. eta vs tors. theta energy: -164.755 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1806.275162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.275162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.523455 (E_RNA) where: Base-Base interactions energy: -1194.109 where: short stacking energy: -515.206 Base-Backbone interact. energy: -3.002 local terms energy: -617.412020 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -74.926 tors. eta vs tors. theta energy: -149.276 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1817.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.143358 (E_RNA) where: Base-Base interactions energy: -1213.967 where: short stacking energy: -508.814 Base-Backbone interact. energy: 1.402 local terms energy: -609.578023 where: bonds (distance) C4'-P energy: -111.596 bonds (distance) P-C4' energy: -139.493 flat angles C4'-P-C4' energy: -131.401 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -159.145 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1550.965620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.965620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.215625 (E_RNA) where: Base-Base interactions energy: -998.291 where: short stacking energy: -454.686 Base-Backbone interact. energy: -2.663 local terms energy: -556.261865 where: bonds (distance) C4'-P energy: -117.011 bonds (distance) P-C4' energy: -114.472 flat angles C4'-P-C4' energy: -126.939 flat angles P-C4'-P energy: -77.179 tors. eta vs tors. theta energy: -120.661 Dist. restrs. and SS energy: 6.250 (S_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: -1411.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.419441 (E_RNA) where: Base-Base interactions energy: -929.363 where: short stacking energy: -396.390 Base-Backbone interact. energy: -0.717 local terms energy: -495.338878 where: bonds (distance) C4'-P energy: -100.635 bonds (distance) P-C4' energy: -135.983 flat angles C4'-P-C4' energy: -109.355 flat angles P-C4'-P energy: -66.959 tors. eta vs tors. theta energy: -82.406 Dist. restrs. and SS energy: 14.307 (S_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: -1406.712414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.712414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.530858 (E_RNA) where: Base-Base interactions energy: -890.209 where: short stacking energy: -390.126 Base-Backbone interact. energy: 2.456 local terms energy: -528.777420 where: bonds (distance) C4'-P energy: -114.253 bonds (distance) P-C4' energy: -116.345 flat angles C4'-P-C4' energy: -135.366 flat angles P-C4'-P energy: -74.952 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 9.818 (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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1234.070672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.321511 (E_RNA) where: Base-Base interactions energy: -799.768 where: short stacking energy: -303.675 Base-Backbone interact. energy: 1.129 local terms energy: -442.681734 where: bonds (distance) C4'-P energy: -101.140 bonds (distance) P-C4' energy: -114.680 flat angles C4'-P-C4' energy: -101.659 flat angles P-C4'-P energy: -73.294 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2293.206186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.206186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.779899 (E_RNA) where: Base-Base interactions energy: -1543.165 where: short stacking energy: -643.672 Base-Backbone interact. energy: -2.164 local terms energy: -752.450809 where: bonds (distance) C4'-P energy: -145.710 bonds (distance) P-C4' energy: -150.220 flat angles C4'-P-C4' energy: -159.700 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -198.566 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2218.404172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.404172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.430708 (E_RNA) where: Base-Base interactions energy: -1475.918 where: short stacking energy: -640.737 Base-Backbone interact. energy: -5.198 local terms energy: -739.314375 where: bonds (distance) C4'-P energy: -133.609 bonds (distance) P-C4' energy: -153.307 flat angles C4'-P-C4' energy: -151.186 flat angles P-C4'-P energy: -105.651 tors. eta vs tors. theta energy: -195.562 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2034.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.064375 (E_RNA) where: Base-Base interactions energy: -1350.205 where: short stacking energy: -610.323 Base-Backbone interact. energy: 1.919 local terms energy: -690.778913 where: bonds (distance) C4'-P energy: -133.252 bonds (distance) P-C4' energy: -128.685 flat angles C4'-P-C4' energy: -153.193 flat angles P-C4'-P energy: -99.594 tors. eta vs tors. theta energy: -176.054 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1975.915876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.915876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.461479 (E_RNA) where: Base-Base interactions energy: -1331.931 where: short stacking energy: -572.289 Base-Backbone interact. energy: -3.611 local terms energy: -648.919617 where: bonds (distance) C4'-P energy: -124.537 bonds (distance) P-C4' energy: -138.332 flat angles C4'-P-C4' energy: -136.849 flat angles P-C4'-P energy: -94.788 tors. eta vs tors. theta energy: -154.413 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1852.100090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.100090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.194400 (E_RNA) where: Base-Base interactions energy: -1218.291 where: short stacking energy: -526.653 Base-Backbone interact. energy: 2.265 local terms energy: -645.168591 where: bonds (distance) C4'-P energy: -114.844 bonds (distance) P-C4' energy: -143.825 flat angles C4'-P-C4' energy: -136.552 flat angles P-C4'-P energy: -86.616 tors. eta vs tors. theta energy: -163.332 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1748.121565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.121565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.617498 (E_RNA) where: Base-Base interactions energy: -1146.219 where: short stacking energy: -503.527 Base-Backbone interact. energy: -2.665 local terms energy: -613.733355 where: bonds (distance) C4'-P energy: -111.663 bonds (distance) P-C4' energy: -134.826 flat angles C4'-P-C4' energy: -123.843 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -153.006 Dist. restrs. and SS energy: 14.496 (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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1553.465861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.465861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.090930 (E_RNA) where: Base-Base interactions energy: -991.551 where: short stacking energy: -417.352 Base-Backbone interact. energy: -0.745 local terms energy: -569.795011 where: bonds (distance) C4'-P energy: -127.546 bonds (distance) P-C4' energy: -131.653 flat angles C4'-P-C4' energy: -127.858 flat angles P-C4'-P energy: -69.102 tors. eta vs tors. theta energy: -113.636 Dist. restrs. and SS energy: 8.625 (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: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1472.585105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.585105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.222265 (E_RNA) where: Base-Base interactions energy: -969.242 where: short stacking energy: -381.388 Base-Backbone interact. energy: 0.620 local terms energy: -516.600800 where: bonds (distance) C4'-P energy: -105.380 bonds (distance) P-C4' energy: -127.574 flat angles C4'-P-C4' energy: -111.263 flat angles P-C4'-P energy: -76.767 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: 12.637 (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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1380.973193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.973193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.944326 (E_RNA) where: Base-Base interactions energy: -903.076 where: short stacking energy: -367.905 Base-Backbone interact. energy: 3.231 local terms energy: -489.098933 where: bonds (distance) C4'-P energy: -99.497 bonds (distance) P-C4' energy: -127.557 flat angles C4'-P-C4' energy: -117.894 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1218.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.692872 (E_RNA) where: Base-Base interactions energy: -789.454 where: short stacking energy: -349.806 Base-Backbone interact. energy: 1.224 local terms energy: -437.462778 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -114.223 flat angles C4'-P-C4' energy: -102.936 flat angles P-C4'-P energy: -67.448 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2295.624641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.624641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.285595 (E_RNA) where: Base-Base interactions energy: -1576.096 where: short stacking energy: -668.996 Base-Backbone interact. energy: -4.539 local terms energy: -718.650051 where: bonds (distance) C4'-P energy: -129.198 bonds (distance) P-C4' energy: -145.358 flat angles C4'-P-C4' energy: -152.975 flat angles P-C4'-P energy: -99.777 tors. eta vs tors. theta energy: -191.342 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2222.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.235775 (E_RNA) where: Base-Base interactions energy: -1487.149 where: short stacking energy: -650.698 Base-Backbone interact. energy: -5.868 local terms energy: -732.218191 where: bonds (distance) C4'-P energy: -134.428 bonds (distance) P-C4' energy: -148.399 flat angles C4'-P-C4' energy: -152.579 flat angles P-C4'-P energy: -103.215 tors. eta vs tors. theta energy: -193.597 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2037.481543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.481543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.166504 (E_RNA) where: Base-Base interactions energy: -1355.131 where: short stacking energy: -603.478 Base-Backbone interact. energy: -0.154 local terms energy: -687.881365 where: bonds (distance) C4'-P energy: -134.656 bonds (distance) P-C4' energy: -119.486 flat angles C4'-P-C4' energy: -152.182 flat angles P-C4'-P energy: -96.733 tors. eta vs tors. theta energy: -184.825 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1934.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.703119 (E_RNA) where: Base-Base interactions energy: -1312.950 where: short stacking energy: -566.228 Base-Backbone interact. energy: -2.280 local terms energy: -627.473224 where: bonds (distance) C4'-P energy: -129.892 bonds (distance) P-C4' energy: -108.869 flat angles C4'-P-C4' energy: -146.440 flat angles P-C4'-P energy: -84.868 tors. eta vs tors. theta energy: -157.403 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1903.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.100723 (E_RNA) where: Base-Base interactions energy: -1263.958 where: short stacking energy: -537.487 Base-Backbone interact. energy: 1.690 local terms energy: -648.832145 where: bonds (distance) C4'-P energy: -135.346 bonds (distance) P-C4' energy: -137.659 flat angles C4'-P-C4' energy: -129.224 flat angles P-C4'-P energy: -86.164 tors. eta vs tors. theta energy: -160.438 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1683.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.920433 (E_RNA) where: Base-Base interactions energy: -1111.742 where: short stacking energy: -475.317 Base-Backbone interact. energy: -4.500 local terms energy: -577.678142 where: bonds (distance) C4'-P energy: -118.792 bonds (distance) P-C4' energy: -127.815 flat angles C4'-P-C4' energy: -122.380 flat angles P-C4'-P energy: -72.049 tors. eta vs tors. theta energy: -136.643 Dist. restrs. and SS energy: 10.061 (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: 107 Temperature: 1.200000 Total energy: -1546.693335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.693335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.724475 (E_RNA) where: Base-Base interactions energy: -1021.055 where: short stacking energy: -460.681 Base-Backbone interact. energy: 0.020 local terms energy: -530.689739 where: bonds (distance) C4'-P energy: -114.201 bonds (distance) P-C4' energy: -107.593 flat angles C4'-P-C4' energy: -133.681 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -113.437 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1445.618805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.618805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.673714 (E_RNA) where: Base-Base interactions energy: -929.992 where: short stacking energy: -378.537 Base-Backbone interact. energy: -3.934 local terms energy: -517.747828 where: bonds (distance) C4'-P energy: -119.622 bonds (distance) P-C4' energy: -114.087 flat angles C4'-P-C4' energy: -115.709 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -95.393 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1366.819770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.819770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.012049 (E_RNA) where: Base-Base interactions energy: -905.953 where: short stacking energy: -378.354 Base-Backbone interact. energy: -2.766 local terms energy: -468.292935 where: bonds (distance) C4'-P energy: -103.425 bonds (distance) P-C4' energy: -105.651 flat angles C4'-P-C4' energy: -119.501 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1257.584115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.825072 (E_RNA) where: Base-Base interactions energy: -842.702 where: short stacking energy: -384.354 Base-Backbone interact. energy: -0.105 local terms energy: -432.018226 where: bonds (distance) C4'-P energy: -109.244 bonds (distance) P-C4' energy: -99.562 flat angles C4'-P-C4' energy: -93.506 flat angles P-C4'-P energy: -46.905 tors. eta vs tors. theta energy: -82.802 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2281.072688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.072688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.472227 (E_RNA) where: Base-Base interactions energy: -1537.138 where: short stacking energy: -664.241 Base-Backbone interact. energy: -6.582 local terms energy: -741.752002 where: bonds (distance) C4'-P energy: -136.021 bonds (distance) P-C4' energy: -127.930 flat angles C4'-P-C4' energy: -160.762 flat angles P-C4'-P energy: -105.975 tors. eta vs tors. theta energy: -211.064 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2203.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.879151 (E_RNA) where: Base-Base interactions energy: -1486.053 where: short stacking energy: -664.973 Base-Backbone interact. energy: -3.811 local terms energy: -716.015397 where: bonds (distance) C4'-P energy: -140.134 bonds (distance) P-C4' energy: -124.468 flat angles C4'-P-C4' energy: -147.888 flat angles P-C4'-P energy: -95.531 tors. eta vs tors. theta energy: -207.994 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2075.490541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.490541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.396698 (E_RNA) where: Base-Base interactions energy: -1356.073 where: short stacking energy: -613.508 Base-Backbone interact. energy: -3.126 local terms energy: -723.197303 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -136.042 flat angles C4'-P-C4' energy: -154.707 flat angles P-C4'-P energy: -108.945 tors. eta vs tors. theta energy: -193.308 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1992.112114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.112114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.291820 (E_RNA) where: Base-Base interactions energy: -1305.564 where: short stacking energy: -572.587 Base-Backbone interact. energy: 0.932 local terms energy: -696.660081 where: bonds (distance) C4'-P energy: -141.431 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -151.480 flat angles P-C4'-P energy: -108.404 tors. eta vs tors. theta energy: -164.485 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. 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: -1910.979091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.979091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.081629 (E_RNA) where: Base-Base interactions energy: -1264.695 where: short stacking energy: -533.736 Base-Backbone interact. energy: -5.763 local terms energy: -648.623810 where: bonds (distance) C4'-P energy: -130.847 bonds (distance) P-C4' energy: -128.396 flat angles C4'-P-C4' energy: -148.093 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -160.317 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1674.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.986354 (E_RNA) where: Base-Base interactions energy: -1087.851 where: short stacking energy: -485.976 Base-Backbone interact. energy: -1.287 local terms energy: -595.848585 where: bonds (distance) C4'-P energy: -129.122 bonds (distance) P-C4' energy: -131.151 flat angles C4'-P-C4' energy: -129.188 flat angles P-C4'-P energy: -77.031 tors. eta vs tors. theta energy: -129.358 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1558.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.463717 (E_RNA) where: Base-Base interactions energy: -1026.117 where: short stacking energy: -434.432 Base-Backbone interact. energy: -1.943 local terms energy: -534.403546 where: bonds (distance) C4'-P energy: -119.931 bonds (distance) P-C4' energy: -114.760 flat angles C4'-P-C4' energy: -111.577 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -104.121 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1446.537352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.774853 (E_RNA) where: Base-Base interactions energy: -953.811 where: short stacking energy: -395.450 Base-Backbone interact. energy: -2.713 local terms energy: -500.250640 where: bonds (distance) C4'-P energy: -96.811 bonds (distance) P-C4' energy: -113.276 flat angles C4'-P-C4' energy: -111.259 flat angles P-C4'-P energy: -76.635 tors. eta vs tors. theta energy: -102.270 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1325.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.411202 (E_RNA) where: Base-Base interactions energy: -829.922 where: short stacking energy: -351.172 Base-Backbone interact. energy: 3.663 local terms energy: -504.152418 where: bonds (distance) C4'-P energy: -125.596 bonds (distance) P-C4' energy: -109.969 flat angles C4'-P-C4' energy: -128.339 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -72.578 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1274.211952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.211952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.877581 (E_RNA) where: Base-Base interactions energy: -815.799 where: short stacking energy: -347.517 Base-Backbone interact. energy: -2.761 local terms energy: -464.318020 where: bonds (distance) C4'-P energy: -107.518 bonds (distance) P-C4' energy: -105.393 flat angles C4'-P-C4' energy: -119.108 flat angles P-C4'-P energy: -68.346 tors. eta vs tors. theta energy: -63.954 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2286.022418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.022418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.692994 (E_RNA) where: Base-Base interactions energy: -1531.285 where: short stacking energy: -653.850 Base-Backbone interact. energy: -7.121 local terms energy: -754.287057 where: bonds (distance) C4'-P energy: -145.146 bonds (distance) P-C4' energy: -140.147 flat angles C4'-P-C4' energy: -159.156 flat angles P-C4'-P energy: -111.154 tors. eta vs tors. theta energy: -198.683 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2195.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.249752 (E_RNA) where: Base-Base interactions energy: -1480.954 where: short stacking energy: -650.731 Base-Backbone interact. energy: 3.952 local terms energy: -719.247430 where: bonds (distance) C4'-P energy: -136.924 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -149.466 flat angles P-C4'-P energy: -111.416 tors. eta vs tors. theta energy: -198.817 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2058.642888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.642888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.469336 (E_RNA) where: Base-Base interactions energy: -1350.250 where: short stacking energy: -593.986 Base-Backbone interact. energy: -3.024 local terms energy: -711.195854 where: bonds (distance) C4'-P energy: -139.080 bonds (distance) P-C4' energy: -134.456 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -104.506 tors. eta vs tors. theta energy: -180.399 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1982.008289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.008289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.891301 (E_RNA) where: Base-Base interactions energy: -1325.690 where: short stacking energy: -586.013 Base-Backbone interact. energy: -4.414 local terms energy: -659.787380 where: bonds (distance) C4'-P energy: -130.253 bonds (distance) P-C4' energy: -124.276 flat angles C4'-P-C4' energy: -143.175 flat angles P-C4'-P energy: -99.657 tors. eta vs tors. theta energy: -162.426 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1874.738196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.738196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.331419 (E_RNA) where: Base-Base interactions energy: -1249.619 where: short stacking energy: -542.185 Base-Backbone interact. energy: 1.124 local terms energy: -635.837022 where: bonds (distance) C4'-P energy: -113.220 bonds (distance) P-C4' energy: -127.468 flat angles C4'-P-C4' energy: -140.595 flat angles P-C4'-P energy: -97.337 tors. eta vs tors. theta energy: -157.216 Dist. restrs. and SS energy: 9.593 (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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1610.841330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.841330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.268726 (E_RNA) where: Base-Base interactions energy: -1059.631 where: short stacking energy: -447.323 Base-Backbone interact. energy: -0.799 local terms energy: -561.838584 where: bonds (distance) C4'-P energy: -130.903 bonds (distance) P-C4' energy: -106.081 flat angles C4'-P-C4' energy: -131.318 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -115.312 Dist. restrs. and SS energy: 11.427 (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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1569.377176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.377176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.960011 (E_RNA) where: Base-Base interactions energy: -1020.960 where: short stacking energy: -465.390 Base-Backbone interact. energy: -2.492 local terms energy: -552.507814 where: bonds (distance) C4'-P energy: -117.016 bonds (distance) P-C4' energy: -114.981 flat angles C4'-P-C4' energy: -127.684 flat angles P-C4'-P energy: -75.278 tors. eta vs tors. theta energy: -117.549 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1425.523347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.523347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.015836 (E_RNA) where: Base-Base interactions energy: -925.925 where: short stacking energy: -383.760 Base-Backbone interact. energy: -4.227 local terms energy: -501.863760 where: bonds (distance) C4'-P energy: -108.832 bonds (distance) P-C4' energy: -113.812 flat angles C4'-P-C4' energy: -123.068 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -82.611 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1370.742397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.742397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.616475 (E_RNA) where: Base-Base interactions energy: -912.393 where: short stacking energy: -364.747 Base-Backbone interact. energy: -0.583 local terms energy: -479.640200 where: bonds (distance) C4'-P energy: -106.311 bonds (distance) P-C4' energy: -115.543 flat angles C4'-P-C4' energy: -104.927 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -90.317 Dist. restrs. and SS energy: 21.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1275.066487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.066487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.623596 (E_RNA) where: Base-Base interactions energy: -830.461 where: short stacking energy: -375.401 Base-Backbone interact. energy: 5.781 local terms energy: -459.942926 where: bonds (distance) C4'-P energy: -112.970 bonds (distance) P-C4' energy: -104.201 flat angles C4'-P-C4' energy: -109.732 flat angles P-C4'-P energy: -56.968 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2278.735434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.735434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.136055 (E_RNA) where: Base-Base interactions energy: -1526.405 where: short stacking energy: -652.597 Base-Backbone interact. energy: -5.003 local terms energy: -752.728675 where: bonds (distance) C4'-P energy: -137.204 bonds (distance) P-C4' energy: -150.253 flat angles C4'-P-C4' energy: -156.245 flat angles P-C4'-P energy: -114.724 tors. eta vs tors. theta energy: -194.302 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2241.122251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.392875 (E_RNA) where: Base-Base interactions energy: -1511.861 where: short stacking energy: -692.278 Base-Backbone interact. energy: 0.100 local terms energy: -731.632109 where: bonds (distance) C4'-P energy: -126.570 bonds (distance) P-C4' energy: -141.748 flat angles C4'-P-C4' energy: -156.616 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -215.648 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2053.690347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.440053 (E_RNA) where: Base-Base interactions energy: -1378.441 where: short stacking energy: -615.265 Base-Backbone interact. energy: -2.072 local terms energy: -677.927132 where: bonds (distance) C4'-P energy: -130.344 bonds (distance) P-C4' energy: -133.080 flat angles C4'-P-C4' energy: -147.125 flat angles P-C4'-P energy: -86.495 tors. eta vs tors. theta energy: -180.883 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1948.386200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.386200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.736117 (E_RNA) where: Base-Base interactions energy: -1288.283 where: short stacking energy: -542.862 Base-Backbone interact. energy: -1.248 local terms energy: -667.205402 where: bonds (distance) C4'-P energy: -150.521 bonds (distance) P-C4' energy: -135.117 flat angles C4'-P-C4' energy: -138.058 flat angles P-C4'-P energy: -94.183 tors. eta vs tors. theta energy: -149.327 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1837.981125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.981125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.701012 (E_RNA) where: Base-Base interactions energy: -1238.125 where: short stacking energy: -537.486 Base-Backbone interact. energy: 0.253 local terms energy: -608.828839 where: bonds (distance) C4'-P energy: -118.247 bonds (distance) P-C4' energy: -121.779 flat angles C4'-P-C4' energy: -135.989 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -149.780 Dist. restrs. and SS energy: 8.720 (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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1644.687892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.687892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.163743 (E_RNA) where: Base-Base interactions energy: -1083.799 where: short stacking energy: -456.581 Base-Backbone interact. energy: -2.427 local terms energy: -580.937875 where: bonds (distance) C4'-P energy: -130.530 bonds (distance) P-C4' energy: -116.498 flat angles C4'-P-C4' energy: -129.730 flat angles P-C4'-P energy: -77.466 tors. eta vs tors. theta energy: -126.714 Dist. restrs. and SS energy: 22.476 (S_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: 110 Temperature: 1.200000 Total energy: -1558.587104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.587104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.513304 (E_RNA) where: Base-Base interactions energy: -994.998 where: short stacking energy: -437.677 Base-Backbone interact. energy: -2.275 local terms energy: -566.240227 where: bonds (distance) C4'-P energy: -106.028 bonds (distance) P-C4' energy: -141.190 flat angles C4'-P-C4' energy: -128.849 flat angles P-C4'-P energy: -82.703 tors. eta vs tors. theta energy: -107.471 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1425.625691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.625691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.949058 (E_RNA) where: Base-Base interactions energy: -930.979 where: short stacking energy: -388.301 Base-Backbone interact. energy: -1.260 local terms energy: -499.710336 where: bonds (distance) C4'-P energy: -102.358 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -113.263 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -95.179 Dist. restrs. and SS energy: 6.323 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1362.681206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.681206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.830407 (E_RNA) where: Base-Base interactions energy: -883.079 where: short stacking energy: -345.219 Base-Backbone interact. energy: 3.236 local terms energy: -493.987498 where: bonds (distance) C4'-P energy: -124.282 bonds (distance) P-C4' energy: -111.480 flat angles C4'-P-C4' energy: -114.711 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 11.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1269.388330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.388330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.631131 (E_RNA) where: Base-Base interactions energy: -806.268 where: short stacking energy: -351.182 Base-Backbone interact. energy: -2.853 local terms energy: -477.510370 where: bonds (distance) C4'-P energy: -118.164 bonds (distance) P-C4' energy: -101.954 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -71.697 tors. eta vs tors. theta energy: -82.308 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2306.643569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.643569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.485546 (E_RNA) where: Base-Base interactions energy: -1581.467 where: short stacking energy: -663.375 Base-Backbone interact. energy: -2.757 local terms energy: -726.260882 where: bonds (distance) C4'-P energy: -125.094 bonds (distance) P-C4' energy: -132.110 flat angles C4'-P-C4' energy: -160.179 flat angles P-C4'-P energy: -111.111 tors. eta vs tors. theta energy: -197.766 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2201.374083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.374083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.481410 (E_RNA) where: Base-Base interactions energy: -1456.087 where: short stacking energy: -666.761 Base-Backbone interact. energy: -5.507 local terms energy: -740.887215 where: bonds (distance) C4'-P energy: -132.188 bonds (distance) P-C4' energy: -151.518 flat angles C4'-P-C4' energy: -155.292 flat angles P-C4'-P energy: -103.124 tors. eta vs tors. theta energy: -198.765 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2099.701749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.701749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.533861 (E_RNA) where: Base-Base interactions energy: -1385.145 where: short stacking energy: -626.169 Base-Backbone interact. energy: -2.678 local terms energy: -718.711344 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -145.142 flat angles C4'-P-C4' energy: -154.723 flat angles P-C4'-P energy: -89.595 tors. eta vs tors. theta energy: -200.957 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1989.215902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.215902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.411600 (E_RNA) where: Base-Base interactions energy: -1333.214 where: short stacking energy: -576.751 Base-Backbone interact. energy: -5.044 local terms energy: -659.153121 where: bonds (distance) C4'-P energy: -124.626 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -139.129 flat angles P-C4'-P energy: -88.232 tors. eta vs tors. theta energy: -173.026 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1942.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.346391 (E_RNA) where: Base-Base interactions energy: -1340.322 where: short stacking energy: -598.102 Base-Backbone interact. energy: 1.530 local terms energy: -610.554480 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -110.659 flat angles C4'-P-C4' energy: -149.327 flat angles P-C4'-P energy: -80.173 tors. eta vs tors. theta energy: -167.580 Dist. restrs. and SS energy: 6.361 (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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1672.602446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.602446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.080059 (E_RNA) where: Base-Base interactions energy: -1110.262 where: short stacking energy: -495.626 Base-Backbone interact. energy: -2.353 local terms energy: -567.464941 where: bonds (distance) C4'-P energy: -119.399 bonds (distance) P-C4' energy: -119.988 flat angles C4'-P-C4' energy: -129.242 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -124.133 Dist. restrs. and SS energy: 7.478 (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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1601.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.416384 (E_RNA) where: Base-Base interactions energy: -1049.828 where: short stacking energy: -459.513 Base-Backbone interact. energy: -1.908 local terms energy: -568.680414 where: bonds (distance) C4'-P energy: -119.632 bonds (distance) P-C4' energy: -128.240 flat angles C4'-P-C4' energy: -123.874 flat angles P-C4'-P energy: -72.528 tors. eta vs tors. theta energy: -124.407 Dist. restrs. and SS energy: 19.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1440.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.572863 (E_RNA) where: Base-Base interactions energy: -925.840 where: short stacking energy: -425.349 Base-Backbone interact. energy: -4.381 local terms energy: -519.352549 where: bonds (distance) C4'-P energy: -117.692 bonds (distance) P-C4' energy: -107.167 flat angles C4'-P-C4' energy: -120.506 flat angles P-C4'-P energy: -71.955 tors. eta vs tors. theta energy: -102.032 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1387.094840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.094840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.769159 (E_RNA) where: Base-Base interactions energy: -948.678 where: short stacking energy: -387.686 Base-Backbone interact. energy: -0.365 local terms energy: -448.726671 where: bonds (distance) C4'-P energy: -101.574 bonds (distance) P-C4' energy: -82.912 flat angles C4'-P-C4' energy: -107.985 flat angles P-C4'-P energy: -78.350 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1254.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.323373 (E_RNA) where: Base-Base interactions energy: -817.821 where: short stacking energy: -353.898 Base-Backbone interact. energy: -3.374 local terms energy: -444.128699 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -101.086 flat angles C4'-P-C4' energy: -109.000 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2301.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.801129 (E_RNA) where: Base-Base interactions energy: -1563.337 where: short stacking energy: -658.041 Base-Backbone interact. energy: -6.612 local terms energy: -735.851874 where: bonds (distance) C4'-P energy: -143.817 bonds (distance) P-C4' energy: -131.860 flat angles C4'-P-C4' energy: -160.592 flat angles P-C4'-P energy: -98.193 tors. eta vs tors. theta energy: -201.390 Dist. restrs. and SS energy: 4.084 (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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2187.384420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.384420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.796215 (E_RNA) where: Base-Base interactions energy: -1484.475 where: short stacking energy: -650.018 Base-Backbone interact. energy: -0.199 local terms energy: -705.121332 where: bonds (distance) C4'-P energy: -153.114 bonds (distance) P-C4' energy: -120.290 flat angles C4'-P-C4' energy: -138.634 flat angles P-C4'-P energy: -98.536 tors. eta vs tors. theta energy: -194.547 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2066.472142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.472142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.655694 (E_RNA) where: Base-Base interactions energy: -1415.186 where: short stacking energy: -627.502 Base-Backbone interact. energy: -4.105 local terms energy: -652.364487 where: bonds (distance) C4'-P energy: -130.622 bonds (distance) P-C4' energy: -123.092 flat angles C4'-P-C4' energy: -138.729 flat angles P-C4'-P energy: -85.074 tors. eta vs tors. theta energy: -174.848 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1962.921639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.921639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.576159 (E_RNA) where: Base-Base interactions energy: -1318.033 where: short stacking energy: -574.306 Base-Backbone interact. energy: 0.875 local terms energy: -654.418552 where: bonds (distance) C4'-P energy: -116.272 bonds (distance) P-C4' energy: -135.550 flat angles C4'-P-C4' energy: -147.538 flat angles P-C4'-P energy: -100.284 tors. eta vs tors. theta energy: -154.774 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1846.544409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.544409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.964013 (E_RNA) where: Base-Base interactions energy: -1232.440 where: short stacking energy: -520.634 Base-Backbone interact. energy: 0.712 local terms energy: -619.236192 where: bonds (distance) C4'-P energy: -117.013 bonds (distance) P-C4' energy: -118.659 flat angles C4'-P-C4' energy: -138.529 flat angles P-C4'-P energy: -96.423 tors. eta vs tors. theta energy: -148.612 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1669.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.032486 (E_RNA) where: Base-Base interactions energy: -1082.730 where: short stacking energy: -438.278 Base-Backbone interact. energy: -1.644 local terms energy: -587.658905 where: bonds (distance) C4'-P energy: -119.417 bonds (distance) P-C4' energy: -132.320 flat angles C4'-P-C4' energy: -139.477 flat angles P-C4'-P energy: -81.401 tors. eta vs tors. theta energy: -115.044 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1589.014553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.014553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.684195 (E_RNA) where: Base-Base interactions energy: -1076.691 where: short stacking energy: -467.389 Base-Backbone interact. energy: 3.431 local terms energy: -531.423500 where: bonds (distance) C4'-P energy: -112.037 bonds (distance) P-C4' energy: -118.385 flat angles C4'-P-C4' energy: -110.239 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -121.764 Dist. restrs. and SS energy: 15.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1462.794611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.794611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.006921 (E_RNA) where: Base-Base interactions energy: -958.287 where: short stacking energy: -432.739 Base-Backbone interact. energy: -4.319 local terms energy: -508.401107 where: bonds (distance) C4'-P energy: -103.119 bonds (distance) P-C4' energy: -127.649 flat angles C4'-P-C4' energy: -110.997 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -95.117 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1388.360285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.360285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.708220 (E_RNA) where: Base-Base interactions energy: -916.728 where: short stacking energy: -402.342 Base-Backbone interact. energy: 2.324 local terms energy: -484.304957 where: bonds (distance) C4'-P energy: -122.442 bonds (distance) P-C4' energy: -118.754 flat angles C4'-P-C4' energy: -103.356 flat angles P-C4'-P energy: -59.754 tors. eta vs tors. theta energy: -79.999 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1197.309557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.309557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.712281 (E_RNA) where: Base-Base interactions energy: -777.810 where: short stacking energy: -342.949 Base-Backbone interact. energy: -1.394 local terms energy: -442.508244 where: bonds (distance) C4'-P energy: -111.649 bonds (distance) P-C4' energy: -103.319 flat angles C4'-P-C4' energy: -99.713 flat angles P-C4'-P energy: -66.278 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 24.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2305.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.974687 (E_RNA) where: Base-Base interactions energy: -1552.268 where: short stacking energy: -650.270 Base-Backbone interact. energy: -0.138 local terms energy: -755.568358 where: bonds (distance) C4'-P energy: -135.686 bonds (distance) P-C4' energy: -142.176 flat angles C4'-P-C4' energy: -162.550 flat angles P-C4'-P energy: -110.367 tors. eta vs tors. theta energy: -204.790 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2219.782381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.782381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.122320 (E_RNA) where: Base-Base interactions energy: -1506.308 where: short stacking energy: -650.983 Base-Backbone interact. energy: -4.365 local terms energy: -710.448864 where: bonds (distance) C4'-P energy: -141.525 bonds (distance) P-C4' energy: -142.626 flat angles C4'-P-C4' energy: -143.828 flat angles P-C4'-P energy: -97.264 tors. eta vs tors. theta energy: -185.205 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2012.668485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.668485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.444796 (E_RNA) where: Base-Base interactions energy: -1316.619 where: short stacking energy: -590.461 Base-Backbone interact. energy: -3.537 local terms energy: -697.288929 where: bonds (distance) C4'-P energy: -143.437 bonds (distance) P-C4' energy: -132.512 flat angles C4'-P-C4' energy: -147.719 flat angles P-C4'-P energy: -96.962 tors. eta vs tors. theta energy: -176.659 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1992.867572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.638334 (E_RNA) where: Base-Base interactions energy: -1343.569 where: short stacking energy: -552.591 Base-Backbone interact. energy: -5.141 local terms energy: -652.927739 where: bonds (distance) C4'-P energy: -132.328 bonds (distance) P-C4' energy: -131.420 flat angles C4'-P-C4' energy: -139.527 flat angles P-C4'-P energy: -87.604 tors. eta vs tors. theta energy: -162.050 Dist. restrs. and SS energy: 8.771 (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: 113 Temperature: 1.100000 Total energy: -1833.703310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.703310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.377777 (E_RNA) where: Base-Base interactions energy: -1237.669 where: short stacking energy: -538.431 Base-Backbone interact. energy: -0.773 local terms energy: -600.935407 where: bonds (distance) C4'-P energy: -126.197 bonds (distance) P-C4' energy: -98.068 flat angles C4'-P-C4' energy: -145.655 flat angles P-C4'-P energy: -90.057 tors. eta vs tors. theta energy: -140.958 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1609.339207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.339207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.361643 (E_RNA) where: Base-Base interactions energy: -1061.065 where: short stacking energy: -454.487 Base-Backbone interact. energy: -4.648 local terms energy: -550.648001 where: bonds (distance) C4'-P energy: -105.721 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -132.561 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -116.900 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1576.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.635006 (E_RNA) where: Base-Base interactions energy: -1053.093 where: short stacking energy: -458.247 Base-Backbone interact. energy: -1.010 local terms energy: -530.532134 where: bonds (distance) C4'-P energy: -86.209 bonds (distance) P-C4' energy: -105.587 flat angles C4'-P-C4' energy: -136.858 flat angles P-C4'-P energy: -81.985 tors. eta vs tors. theta energy: -119.893 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1435.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.977648 (E_RNA) where: Base-Base interactions energy: -898.338 where: short stacking energy: -392.649 Base-Backbone interact. energy: 0.178 local terms energy: -543.816790 where: bonds (distance) C4'-P energy: -138.987 bonds (distance) P-C4' energy: -120.469 flat angles C4'-P-C4' energy: -129.413 flat angles P-C4'-P energy: -72.135 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1376.983690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.983690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.965861 (E_RNA) where: Base-Base interactions energy: -922.756 where: short stacking energy: -372.255 Base-Backbone interact. energy: 1.498 local terms energy: -464.707485 where: bonds (distance) C4'-P energy: -100.973 bonds (distance) P-C4' energy: -116.956 flat angles C4'-P-C4' energy: -123.377 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1274.139766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.139766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.520455 (E_RNA) where: Base-Base interactions energy: -852.024 where: short stacking energy: -363.674 Base-Backbone interact. energy: 3.363 local terms energy: -432.860038 where: bonds (distance) C4'-P energy: -94.055 bonds (distance) P-C4' energy: -112.989 flat angles C4'-P-C4' energy: -105.863 flat angles P-C4'-P energy: -68.370 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 7.381 (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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2306.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.621520 (E_RNA) where: Base-Base interactions energy: -1565.821 where: short stacking energy: -673.783 Base-Backbone interact. energy: -4.441 local terms energy: -741.359238 where: bonds (distance) C4'-P energy: -140.657 bonds (distance) P-C4' energy: -142.936 flat angles C4'-P-C4' energy: -164.396 flat angles P-C4'-P energy: -95.054 tors. eta vs tors. theta energy: -198.316 Dist. restrs. and SS energy: 5.308 (S_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: 114 Temperature: 0.950000 Total energy: -2194.854855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.854855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.162637 (E_RNA) where: Base-Base interactions energy: -1503.685 where: short stacking energy: -652.420 Base-Backbone interact. energy: 0.860 local terms energy: -696.338138 where: bonds (distance) C4'-P energy: -139.893 bonds (distance) P-C4' energy: -114.439 flat angles C4'-P-C4' energy: -145.475 flat angles P-C4'-P energy: -100.059 tors. eta vs tors. theta energy: -196.473 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2044.678561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.678561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.368965 (E_RNA) where: Base-Base interactions energy: -1340.565 where: short stacking energy: -612.976 Base-Backbone interact. energy: -2.226 local terms energy: -707.578265 where: bonds (distance) C4'-P energy: -150.371 bonds (distance) P-C4' energy: -129.187 flat angles C4'-P-C4' energy: -145.832 flat angles P-C4'-P energy: -101.397 tors. eta vs tors. theta energy: -180.792 Dist. restrs. and SS energy: 5.690 (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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1952.705389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.705389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.312862 (E_RNA) where: Base-Base interactions energy: -1321.255 where: short stacking energy: -557.783 Base-Backbone interact. energy: -1.860 local terms energy: -637.197398 where: bonds (distance) C4'-P energy: -114.730 bonds (distance) P-C4' energy: -124.243 flat angles C4'-P-C4' energy: -135.486 flat angles P-C4'-P energy: -105.178 tors. eta vs tors. theta energy: -157.560 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1826.548813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.548813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.896440 (E_RNA) where: Base-Base interactions energy: -1204.875 where: short stacking energy: -514.143 Base-Backbone interact. energy: 1.587 local terms energy: -629.608721 where: bonds (distance) C4'-P energy: -144.785 bonds (distance) P-C4' energy: -137.447 flat angles C4'-P-C4' energy: -124.786 flat angles P-C4'-P energy: -82.032 tors. eta vs tors. theta energy: -140.558 Dist. restrs. and SS energy: 6.348 (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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1635.768731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.768731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.736818 (E_RNA) where: Base-Base interactions energy: -1035.325 where: short stacking energy: -473.554 Base-Backbone interact. energy: -1.065 local terms energy: -604.346647 where: bonds (distance) C4'-P energy: -117.102 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -138.611 flat angles P-C4'-P energy: -74.537 tors. eta vs tors. theta energy: -140.596 Dist. restrs. and SS energy: 4.968 (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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1518.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.381745 (E_RNA) where: Base-Base interactions energy: -986.507 where: short stacking energy: -422.817 Base-Backbone interact. energy: 1.159 local terms energy: -544.033633 where: bonds (distance) C4'-P energy: -123.843 bonds (distance) P-C4' energy: -122.997 flat angles C4'-P-C4' energy: -123.442 flat angles P-C4'-P energy: -61.995 tors. eta vs tors. theta energy: -111.757 Dist. restrs. and SS energy: 11.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1407.905108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.905108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.989087 (E_RNA) where: Base-Base interactions energy: -911.993 where: short stacking energy: -381.746 Base-Backbone interact. energy: -2.788 local terms energy: -498.208028 where: bonds (distance) C4'-P energy: -104.775 bonds (distance) P-C4' energy: -115.472 flat angles C4'-P-C4' energy: -127.958 flat angles P-C4'-P energy: -72.616 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1373.519636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.719980 (E_RNA) where: Base-Base interactions energy: -887.672 where: short stacking energy: -387.982 Base-Backbone interact. energy: -3.513 local terms energy: -497.534751 where: bonds (distance) C4'-P energy: -109.009 bonds (distance) P-C4' energy: -116.240 flat angles C4'-P-C4' energy: -114.981 flat angles P-C4'-P energy: -75.045 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: 15.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1253.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.867692 (E_RNA) where: Base-Base interactions energy: -813.486 where: short stacking energy: -321.632 Base-Backbone interact. energy: 10.862 local terms energy: -456.243907 where: bonds (distance) C4'-P energy: -106.445 bonds (distance) P-C4' energy: -122.878 flat angles C4'-P-C4' energy: -110.338 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2352.378299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.378299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.944272 (E_RNA) where: Base-Base interactions energy: -1606.688 where: short stacking energy: -661.840 Base-Backbone interact. energy: -1.181 local terms energy: -747.074912 where: bonds (distance) C4'-P energy: -129.134 bonds (distance) P-C4' energy: -131.142 flat angles C4'-P-C4' energy: -162.560 flat angles P-C4'-P energy: -112.812 tors. eta vs tors. theta energy: -211.426 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2188.225313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.225313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.625856 (E_RNA) where: Base-Base interactions energy: -1460.472 where: short stacking energy: -638.762 Base-Backbone interact. energy: -2.566 local terms energy: -729.587941 where: bonds (distance) C4'-P energy: -136.830 bonds (distance) P-C4' energy: -132.898 flat angles C4'-P-C4' energy: -152.248 flat angles P-C4'-P energy: -105.778 tors. eta vs tors. theta energy: -201.833 Dist. restrs. and SS energy: 4.401 (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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2049.788980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.788980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.886910 (E_RNA) where: Base-Base interactions energy: -1376.154 where: short stacking energy: -606.100 Base-Backbone interact. energy: -3.087 local terms energy: -677.646076 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -132.125 flat angles C4'-P-C4' energy: -149.192 flat angles P-C4'-P energy: -90.416 tors. eta vs tors. theta energy: -186.139 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1938.905856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.905856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.520260 (E_RNA) where: Base-Base interactions energy: -1327.502 where: short stacking energy: -564.169 Base-Backbone interact. energy: 5.714 local terms energy: -624.731492 where: bonds (distance) C4'-P energy: -123.499 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -140.673 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -158.132 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1836.895328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.895328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.637056 (E_RNA) where: Base-Base interactions energy: -1245.838 where: short stacking energy: -521.064 Base-Backbone interact. energy: 2.787 local terms energy: -599.586019 where: bonds (distance) C4'-P energy: -106.683 bonds (distance) P-C4' energy: -121.937 flat angles C4'-P-C4' energy: -140.703 flat angles P-C4'-P energy: -86.290 tors. eta vs tors. theta energy: -143.973 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1632.525144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.525144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.550650 (E_RNA) where: Base-Base interactions energy: -1057.650 where: short stacking energy: -467.162 Base-Backbone interact. energy: 1.147 local terms energy: -585.048405 where: bonds (distance) C4'-P energy: -112.523 bonds (distance) P-C4' energy: -121.593 flat angles C4'-P-C4' energy: -138.943 flat angles P-C4'-P energy: -73.833 tors. eta vs tors. theta energy: -138.156 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1527.447984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.447984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.007742 (E_RNA) where: Base-Base interactions energy: -985.164 where: short stacking energy: -427.065 Base-Backbone interact. energy: -1.259 local terms energy: -554.584260 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -127.919 flat angles C4'-P-C4' energy: -118.052 flat angles P-C4'-P energy: -78.158 tors. eta vs tors. theta energy: -97.581 Dist. restrs. and SS energy: 13.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1413.353983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.353983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.272872 (E_RNA) where: Base-Base interactions energy: -910.908 where: short stacking energy: -398.304 Base-Backbone interact. energy: -1.305 local terms energy: -510.059599 where: bonds (distance) C4'-P energy: -108.325 bonds (distance) P-C4' energy: -113.695 flat angles C4'-P-C4' energy: -128.224 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -87.703 Dist. restrs. and SS energy: 8.919 (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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1310.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.459043 (E_RNA) where: Base-Base interactions energy: -833.350 where: short stacking energy: -365.478 Base-Backbone interact. energy: 11.459 local terms energy: -502.567483 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -122.863 flat angles C4'-P-C4' energy: -106.936 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -94.281 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1210.663207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.663207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.768057 (E_RNA) where: Base-Base interactions energy: -751.914 where: short stacking energy: -289.644 Base-Backbone interact. energy: -3.195 local terms energy: -470.659310 where: bonds (distance) C4'-P energy: -118.064 bonds (distance) P-C4' energy: -120.364 flat angles C4'-P-C4' energy: -106.367 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2328.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.281066 (E_RNA) where: Base-Base interactions energy: -1579.424 where: short stacking energy: -665.650 Base-Backbone interact. energy: -6.274 local terms energy: -745.583842 where: bonds (distance) C4'-P energy: -136.479 bonds (distance) P-C4' energy: -141.717 flat angles C4'-P-C4' energy: -156.184 flat angles P-C4'-P energy: -108.631 tors. eta vs tors. theta energy: -202.573 Dist. restrs. and SS energy: 3.114 (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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2179.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.085633 (E_RNA) where: Base-Base interactions energy: -1473.641 where: short stacking energy: -632.914 Base-Backbone interact. energy: -5.267 local terms energy: -704.177213 where: bonds (distance) C4'-P energy: -138.399 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -156.484 flat angles P-C4'-P energy: -100.212 tors. eta vs tors. theta energy: -181.645 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2039.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.337233 (E_RNA) where: Base-Base interactions energy: -1380.877 where: short stacking energy: -607.818 Base-Backbone interact. energy: -4.260 local terms energy: -659.200910 where: bonds (distance) C4'-P energy: -119.529 bonds (distance) P-C4' energy: -139.684 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -76.605 tors. eta vs tors. theta energy: -177.763 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1946.280584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.280584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.361667 (E_RNA) where: Base-Base interactions energy: -1336.962 where: short stacking energy: -561.584 Base-Backbone interact. energy: 2.255 local terms energy: -616.654436 where: bonds (distance) C4'-P energy: -119.716 bonds (distance) P-C4' energy: -119.758 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -81.197 tors. eta vs tors. theta energy: -153.995 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1826.324164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.324164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.249408 (E_RNA) where: Base-Base interactions energy: -1202.531 where: short stacking energy: -519.260 Base-Backbone interact. energy: 1.766 local terms energy: -631.484537 where: bonds (distance) C4'-P energy: -112.138 bonds (distance) P-C4' energy: -130.708 flat angles C4'-P-C4' energy: -154.273 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -149.674 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1654.806144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.806144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.150518 (E_RNA) where: Base-Base interactions energy: -1074.329 where: short stacking energy: -527.212 Base-Backbone interact. energy: -1.763 local terms energy: -584.059383 where: bonds (distance) C4'-P energy: -114.794 bonds (distance) P-C4' energy: -120.122 flat angles C4'-P-C4' energy: -135.190 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -128.642 Dist. restrs. and SS energy: 5.344 (S_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: 116 Temperature: 1.200000 Total energy: -1530.311478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.311478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.141539 (E_RNA) where: Base-Base interactions energy: -1035.087 where: short stacking energy: -448.833 Base-Backbone interact. energy: -3.680 local terms energy: -500.374485 where: bonds (distance) C4'-P energy: -94.305 bonds (distance) P-C4' energy: -110.867 flat angles C4'-P-C4' energy: -131.521 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -108.007 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1444.152049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.152049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.376225 (E_RNA) where: Base-Base interactions energy: -967.644 where: short stacking energy: -394.641 Base-Backbone interact. energy: -1.936 local terms energy: -482.796177 where: bonds (distance) C4'-P energy: -101.224 bonds (distance) P-C4' energy: -109.056 flat angles C4'-P-C4' energy: -112.105 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1271.655852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.655852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.697729 (E_RNA) where: Base-Base interactions energy: -819.254 where: short stacking energy: -368.748 Base-Backbone interact. energy: -3.152 local terms energy: -459.291941 where: bonds (distance) C4'-P energy: -111.271 bonds (distance) P-C4' energy: -122.211 flat angles C4'-P-C4' energy: -118.260 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 10.042 (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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1217.433420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.433420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.212616 (E_RNA) where: Base-Base interactions energy: -778.424 where: short stacking energy: -322.581 Base-Backbone interact. energy: 4.225 local terms energy: -462.014298 where: bonds (distance) C4'-P energy: -92.118 bonds (distance) P-C4' energy: -124.064 flat angles C4'-P-C4' energy: -114.158 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 18.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2317.467573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.467573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.908121 (E_RNA) where: Base-Base interactions energy: -1560.304 where: short stacking energy: -681.088 Base-Backbone interact. energy: -1.108 local terms energy: -757.495958 where: bonds (distance) C4'-P energy: -146.799 bonds (distance) P-C4' energy: -143.160 flat angles C4'-P-C4' energy: -161.939 flat angles P-C4'-P energy: -105.280 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2180.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.808565 (E_RNA) where: Base-Base interactions energy: -1486.508 where: short stacking energy: -645.877 Base-Backbone interact. energy: -1.964 local terms energy: -694.337309 where: bonds (distance) C4'-P energy: -121.279 bonds (distance) P-C4' energy: -149.336 flat angles C4'-P-C4' energy: -147.978 flat angles P-C4'-P energy: -89.627 tors. eta vs tors. theta energy: -186.117 Dist. restrs. and SS energy: 2.411 (S_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: 117 Temperature: 1.000000 Total energy: -2029.726531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.523544 (E_RNA) where: Base-Base interactions energy: -1344.032 where: short stacking energy: -591.051 Base-Backbone interact. energy: -2.320 local terms energy: -688.171827 where: bonds (distance) C4'-P energy: -120.225 bonds (distance) P-C4' energy: -140.536 flat angles C4'-P-C4' energy: -158.930 flat angles P-C4'-P energy: -86.067 tors. eta vs tors. theta energy: -182.414 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1976.141421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.141421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.547183 (E_RNA) where: Base-Base interactions energy: -1343.020 where: short stacking energy: -604.938 Base-Backbone interact. energy: -3.902 local terms energy: -637.625128 where: bonds (distance) C4'-P energy: -127.118 bonds (distance) P-C4' energy: -112.352 flat angles C4'-P-C4' energy: -137.031 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -174.948 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1834.572184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.572184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.125505 (E_RNA) where: Base-Base interactions energy: -1202.953 where: short stacking energy: -540.817 Base-Backbone interact. energy: 1.903 local terms energy: -645.074896 where: bonds (distance) C4'-P energy: -131.117 bonds (distance) P-C4' energy: -130.011 flat angles C4'-P-C4' energy: -146.928 flat angles P-C4'-P energy: -71.947 tors. eta vs tors. theta energy: -165.071 Dist. restrs. and SS energy: 11.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1630.745907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.745907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.728839 (E_RNA) where: Base-Base interactions energy: -1055.808 where: short stacking energy: -470.514 Base-Backbone interact. energy: -1.371 local terms energy: -581.550197 where: bonds (distance) C4'-P energy: -118.040 bonds (distance) P-C4' energy: -123.118 flat angles C4'-P-C4' energy: -130.998 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: -133.830 Dist. restrs. and SS energy: 7.983 (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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1532.889196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.889196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.090674 (E_RNA) where: Base-Base interactions energy: -1035.517 where: short stacking energy: -441.842 Base-Backbone interact. energy: 2.396 local terms energy: -509.970027 where: bonds (distance) C4'-P energy: -108.618 bonds (distance) P-C4' energy: -119.140 flat angles C4'-P-C4' energy: -115.345 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -104.527 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1468.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.174373 (E_RNA) where: Base-Base interactions energy: -961.068 where: short stacking energy: -419.043 Base-Backbone interact. energy: -2.239 local terms energy: -512.868299 where: bonds (distance) C4'-P energy: -100.697 bonds (distance) P-C4' energy: -120.194 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -105.828 Dist. restrs. and SS energy: 7.761 (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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1359.168227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.168227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.154239 (E_RNA) where: Base-Base interactions energy: -898.403 where: short stacking energy: -381.083 Base-Backbone interact. energy: 0.659 local terms energy: -466.410537 where: bonds (distance) C4'-P energy: -118.136 bonds (distance) P-C4' energy: -109.873 flat angles C4'-P-C4' energy: -104.058 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1223.852579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.852579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.981683 (E_RNA) where: Base-Base interactions energy: -779.030 where: short stacking energy: -316.915 Base-Backbone interact. energy: -2.703 local terms energy: -465.248289 where: bonds (distance) C4'-P energy: -102.469 bonds (distance) P-C4' energy: -113.593 flat angles C4'-P-C4' energy: -104.143 flat angles P-C4'-P energy: -68.680 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 23.129 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2320.579690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.579690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.100843 (E_RNA) where: Base-Base interactions energy: -1565.018 where: short stacking energy: -654.702 Base-Backbone interact. energy: -5.546 local terms energy: -751.537612 where: bonds (distance) C4'-P energy: -127.576 bonds (distance) P-C4' energy: -150.995 flat angles C4'-P-C4' energy: -159.004 flat angles P-C4'-P energy: -104.228 tors. eta vs tors. theta energy: -209.734 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2198.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.114677 (E_RNA) where: Base-Base interactions energy: -1498.412 where: short stacking energy: -633.098 Base-Backbone interact. energy: -6.412 local terms energy: -695.290446 where: bonds (distance) C4'-P energy: -142.359 bonds (distance) P-C4' energy: -129.990 flat angles C4'-P-C4' energy: -149.862 flat angles P-C4'-P energy: -94.558 tors. eta vs tors. theta energy: -178.522 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2030.515785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.515785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.836530 (E_RNA) where: Base-Base interactions energy: -1381.810 where: short stacking energy: -583.107 Base-Backbone interact. energy: 3.023 local terms energy: -656.049582 where: bonds (distance) C4'-P energy: -123.774 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -137.837 flat angles P-C4'-P energy: -90.650 tors. eta vs tors. theta energy: -164.753 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1970.675641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.675641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.940712 (E_RNA) where: Base-Base interactions energy: -1322.754 where: short stacking energy: -548.511 Base-Backbone interact. energy: -3.760 local terms energy: -654.426987 where: bonds (distance) C4'-P energy: -133.622 bonds (distance) P-C4' energy: -135.776 flat angles C4'-P-C4' energy: -135.336 flat angles P-C4'-P energy: -89.683 tors. eta vs tors. theta energy: -160.010 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1807.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.133117 (E_RNA) where: Base-Base interactions energy: -1191.422 where: short stacking energy: -495.289 Base-Backbone interact. energy: -2.985 local terms energy: -621.726232 where: bonds (distance) C4'-P energy: -124.229 bonds (distance) P-C4' energy: -130.699 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -95.518 tors. eta vs tors. theta energy: -133.623 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1648.138128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.138128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.235498 (E_RNA) where: Base-Base interactions energy: -1082.982 where: short stacking energy: -488.260 Base-Backbone interact. energy: 1.780 local terms energy: -574.033232 where: bonds (distance) C4'-P energy: -115.942 bonds (distance) P-C4' energy: -115.653 flat angles C4'-P-C4' energy: -135.146 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -128.153 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1593.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.660802 (E_RNA) where: Base-Base interactions energy: -1057.919 where: short stacking energy: -442.314 Base-Backbone interact. energy: -2.739 local terms energy: -542.002102 where: bonds (distance) C4'-P energy: -117.232 bonds (distance) P-C4' energy: -100.359 flat angles C4'-P-C4' energy: -141.297 flat angles P-C4'-P energy: -76.817 tors. eta vs tors. theta energy: -106.298 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1411.534943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.534943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.027142 (E_RNA) where: Base-Base interactions energy: -947.619 where: short stacking energy: -385.029 Base-Backbone interact. energy: 0.408 local terms energy: -467.816490 where: bonds (distance) C4'-P energy: -120.790 bonds (distance) P-C4' energy: -107.065 flat angles C4'-P-C4' energy: -106.397 flat angles P-C4'-P energy: -54.314 tors. eta vs tors. theta energy: -79.250 Dist. restrs. and SS energy: 3.492 (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: 118 Temperature: 1.300000 Total energy: -1381.426718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.426718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.938114 (E_RNA) where: Base-Base interactions energy: -903.850 where: short stacking energy: -379.668 Base-Backbone interact. energy: -3.479 local terms energy: -478.608702 where: bonds (distance) C4'-P energy: -104.419 bonds (distance) P-C4' energy: -110.576 flat angles C4'-P-C4' energy: -120.503 flat angles P-C4'-P energy: -67.689 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1199.598577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.598577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.405328 (E_RNA) where: Base-Base interactions energy: -782.439 where: short stacking energy: -345.463 Base-Backbone interact. energy: 1.589 local terms energy: -440.554666 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -96.174 flat angles C4'-P-C4' energy: -111.974 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 21.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2301.243254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.243254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.724493 (E_RNA) where: Base-Base interactions energy: -1541.281 where: short stacking energy: -640.278 Base-Backbone interact. energy: -2.768 local terms energy: -758.675464 where: bonds (distance) C4'-P energy: -139.014 bonds (distance) P-C4' energy: -143.422 flat angles C4'-P-C4' energy: -168.082 flat angles P-C4'-P energy: -106.986 tors. eta vs tors. theta energy: -201.171 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2209.480349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.480349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.794231 (E_RNA) where: Base-Base interactions energy: -1486.627 where: short stacking energy: -660.015 Base-Backbone interact. energy: -3.372 local terms energy: -721.794471 where: bonds (distance) C4'-P energy: -135.917 bonds (distance) P-C4' energy: -126.497 flat angles C4'-P-C4' energy: -140.437 flat angles P-C4'-P energy: -119.310 tors. eta vs tors. theta energy: -199.634 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2038.691557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.691557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.473595 (E_RNA) where: Base-Base interactions energy: -1353.514 where: short stacking energy: -594.234 Base-Backbone interact. energy: -2.498 local terms energy: -688.462061 where: bonds (distance) C4'-P energy: -140.528 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -157.871 flat angles P-C4'-P energy: -103.036 tors. eta vs tors. theta energy: -162.398 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2007.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.967614 (E_RNA) where: Base-Base interactions energy: -1340.394 where: short stacking energy: -585.375 Base-Backbone interact. energy: -2.720 local terms energy: -672.853161 where: bonds (distance) C4'-P energy: -132.649 bonds (distance) P-C4' energy: -143.356 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -82.392 tors. eta vs tors. theta energy: -172.921 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. 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: -1872.442315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.442315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.612685 (E_RNA) where: Base-Base interactions energy: -1266.810 where: short stacking energy: -562.915 Base-Backbone interact. energy: -0.029 local terms energy: -616.773760 where: bonds (distance) C4'-P energy: -115.133 bonds (distance) P-C4' energy: -126.313 flat angles C4'-P-C4' energy: -120.470 flat angles P-C4'-P energy: -94.868 tors. eta vs tors. theta energy: -159.989 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1670.279629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.279629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.090636 (E_RNA) where: Base-Base interactions energy: -1045.282 where: short stacking energy: -485.941 Base-Backbone interact. energy: -4.473 local terms energy: -628.335143 where: bonds (distance) C4'-P energy: -128.219 bonds (distance) P-C4' energy: -141.257 flat angles C4'-P-C4' energy: -131.381 flat angles P-C4'-P energy: -92.645 tors. eta vs tors. theta energy: -134.834 Dist. restrs. and SS energy: 7.811 (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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1584.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.554745 (E_RNA) where: Base-Base interactions energy: -1043.513 where: short stacking energy: -443.084 Base-Backbone interact. energy: -3.417 local terms energy: -543.624409 where: bonds (distance) C4'-P energy: -111.489 bonds (distance) P-C4' energy: -121.971 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -84.382 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1513.440690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.440690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.294686 (E_RNA) where: Base-Base interactions energy: -988.261 where: short stacking energy: -418.173 Base-Backbone interact. energy: 0.364 local terms energy: -531.397359 where: bonds (distance) C4'-P energy: -127.055 bonds (distance) P-C4' energy: -110.915 flat angles C4'-P-C4' energy: -106.811 flat angles P-C4'-P energy: -79.620 tors. eta vs tors. theta energy: -106.997 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1324.859732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.859732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.828607 (E_RNA) where: Base-Base interactions energy: -849.018 where: short stacking energy: -336.537 Base-Backbone interact. energy: -3.679 local terms energy: -481.131684 where: bonds (distance) C4'-P energy: -100.314 bonds (distance) P-C4' energy: -134.944 flat angles C4'-P-C4' energy: -103.805 flat angles P-C4'-P energy: -73.566 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1204.513512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.513512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.242932 (E_RNA) where: Base-Base interactions energy: -744.527 where: short stacking energy: -318.010 Base-Backbone interact. energy: 3.224 local terms energy: -475.939840 where: bonds (distance) C4'-P energy: -108.130 bonds (distance) P-C4' energy: -130.769 flat angles C4'-P-C4' energy: -124.404 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2329.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.598330 (E_RNA) where: Base-Base interactions energy: -1587.754 where: short stacking energy: -665.941 Base-Backbone interact. energy: 0.965 local terms energy: -743.809623 where: bonds (distance) C4'-P energy: -133.670 bonds (distance) P-C4' energy: -143.908 flat angles C4'-P-C4' energy: -157.697 flat angles P-C4'-P energy: -107.343 tors. eta vs tors. theta energy: -201.192 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2220.923239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.025161 (E_RNA) where: Base-Base interactions energy: -1494.286 where: short stacking energy: -676.415 Base-Backbone interact. energy: -7.258 local terms energy: -722.480776 where: bonds (distance) C4'-P energy: -123.499 bonds (distance) P-C4' energy: -146.702 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -100.671 tors. eta vs tors. theta energy: -196.675 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2096.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.224810 (E_RNA) where: Base-Base interactions energy: -1450.740 where: short stacking energy: -587.658 Base-Backbone interact. energy: 1.754 local terms energy: -657.239511 where: bonds (distance) C4'-P energy: -137.810 bonds (distance) P-C4' energy: -127.889 flat angles C4'-P-C4' energy: -138.840 flat angles P-C4'-P energy: -89.775 tors. eta vs tors. theta energy: -162.926 Dist. restrs. and SS energy: 10.087 (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: 120 Temperature: 1.050000 Total energy: -1990.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.285044 (E_RNA) where: Base-Base interactions energy: -1325.605 where: short stacking energy: -546.701 Base-Backbone interact. energy: -6.115 local terms energy: -661.565033 where: bonds (distance) C4'-P energy: -122.472 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -146.377 flat angles P-C4'-P energy: -86.796 tors. eta vs tors. theta energy: -172.298 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1961.617113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.617113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.307822 (E_RNA) where: Base-Base interactions energy: -1300.712 where: short stacking energy: -564.990 Base-Backbone interact. energy: -3.557 local terms energy: -671.038455 where: bonds (distance) C4'-P energy: -134.539 bonds (distance) P-C4' energy: -129.523 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -91.756 tors. eta vs tors. theta energy: -180.451 Dist. restrs. and SS energy: 13.691 (S_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: 120 Temperature: 1.150000 Total energy: -1646.793499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.762653 (E_RNA) where: Base-Base interactions energy: -1076.842 where: short stacking energy: -472.334 Base-Backbone interact. energy: 4.074 local terms energy: -580.994500 where: bonds (distance) C4'-P energy: -122.759 bonds (distance) P-C4' energy: -122.869 flat angles C4'-P-C4' energy: -113.840 flat angles P-C4'-P energy: -91.867 tors. eta vs tors. theta energy: -129.660 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1573.555918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.555918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.805721 (E_RNA) where: Base-Base interactions energy: -1020.785 where: short stacking energy: -446.499 Base-Backbone interact. energy: -2.043 local terms energy: -561.977889 where: bonds (distance) C4'-P energy: -123.920 bonds (distance) P-C4' energy: -128.435 flat angles C4'-P-C4' energy: -130.287 flat angles P-C4'-P energy: -54.987 tors. eta vs tors. theta energy: -124.349 Dist. restrs. and SS energy: 11.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1509.649654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.649654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.743037 (E_RNA) where: Base-Base interactions energy: -993.857 where: short stacking energy: -426.465 Base-Backbone interact. energy: -1.178 local terms energy: -517.707411 where: bonds (distance) C4'-P energy: -103.422 bonds (distance) P-C4' energy: -117.855 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -110.502 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1285.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.485291 (E_RNA) where: Base-Base interactions energy: -852.728 where: short stacking energy: -383.825 Base-Backbone interact. energy: 6.150 local terms energy: -455.907321 where: bonds (distance) C4'-P energy: -102.304 bonds (distance) P-C4' energy: -126.778 flat angles C4'-P-C4' energy: -86.461 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -89.019 Dist. restrs. and SS energy: 17.314 (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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1273.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.950831 (E_RNA) where: Base-Base interactions energy: -831.053 where: short stacking energy: -360.263 Base-Backbone interact. energy: 0.123 local terms energy: -467.021739 where: bonds (distance) C4'-P energy: -110.951 bonds (distance) P-C4' energy: -119.544 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -53.238 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 24.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2373.713944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.713944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.513031 (E_RNA) where: Base-Base interactions energy: -1619.888 where: short stacking energy: -687.096 Base-Backbone interact. energy: -4.684 local terms energy: -750.940443 where: bonds (distance) C4'-P energy: -141.285 bonds (distance) P-C4' energy: -136.241 flat angles C4'-P-C4' energy: -163.381 flat angles P-C4'-P energy: -107.589 tors. eta vs tors. theta energy: -202.444 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2217.666444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.666444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.455170 (E_RNA) where: Base-Base interactions energy: -1483.917 where: short stacking energy: -662.660 Base-Backbone interact. energy: 4.127 local terms energy: -740.664716 where: bonds (distance) C4'-P energy: -152.065 bonds (distance) P-C4' energy: -132.221 flat angles C4'-P-C4' energy: -156.809 flat angles P-C4'-P energy: -110.147 tors. eta vs tors. theta energy: -189.423 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2081.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.828054 (E_RNA) where: Base-Base interactions energy: -1407.485 where: short stacking energy: -605.384 Base-Backbone interact. energy: -1.150 local terms energy: -683.192282 where: bonds (distance) C4'-P energy: -112.288 bonds (distance) P-C4' energy: -143.978 flat angles C4'-P-C4' energy: -151.726 flat angles P-C4'-P energy: -102.417 tors. eta vs tors. theta energy: -172.783 Dist. restrs. and SS energy: 10.694 (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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1936.739987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.739987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.217499 (E_RNA) where: Base-Base interactions energy: -1295.246 where: short stacking energy: -530.901 Base-Backbone interact. energy: -2.080 local terms energy: -652.891960 where: bonds (distance) C4'-P energy: -126.085 bonds (distance) P-C4' energy: -141.856 flat angles C4'-P-C4' energy: -134.935 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -158.200 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1925.069916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.069916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.664178 (E_RNA) where: Base-Base interactions energy: -1299.326 where: short stacking energy: -567.752 Base-Backbone interact. energy: -2.904 local terms energy: -627.433576 where: bonds (distance) C4'-P energy: -108.428 bonds (distance) P-C4' energy: -119.188 flat angles C4'-P-C4' energy: -153.787 flat angles P-C4'-P energy: -87.332 tors. eta vs tors. theta energy: -158.699 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1649.579001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.579001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.704109 (E_RNA) where: Base-Base interactions energy: -1065.940 where: short stacking energy: -477.375 Base-Backbone interact. energy: -3.440 local terms energy: -586.323128 where: bonds (distance) C4'-P energy: -110.435 bonds (distance) P-C4' energy: -128.522 flat angles C4'-P-C4' energy: -130.190 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -131.892 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1579.447090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.447090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.714247 (E_RNA) where: Base-Base interactions energy: -1029.313 where: short stacking energy: -453.019 Base-Backbone interact. energy: -1.877 local terms energy: -557.524230 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -122.136 flat angles C4'-P-C4' energy: -127.960 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -121.669 Dist. restrs. and SS energy: 9.267 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1508.487325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.258275 (E_RNA) where: Base-Base interactions energy: -948.161 where: short stacking energy: -437.625 Base-Backbone interact. energy: -5.978 local terms energy: -561.119509 where: bonds (distance) C4'-P energy: -119.748 bonds (distance) P-C4' energy: -116.524 flat angles C4'-P-C4' energy: -134.339 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1288.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.099104 (E_RNA) where: Base-Base interactions energy: -826.327 where: short stacking energy: -365.935 Base-Backbone interact. energy: -3.368 local terms energy: -471.404197 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -115.512 flat angles C4'-P-C4' energy: -105.168 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1405.724137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.724137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.569032 (E_RNA) where: Base-Base interactions energy: -935.695 where: short stacking energy: -372.015 Base-Backbone interact. energy: 3.786 local terms energy: -477.659959 where: bonds (distance) C4'-P energy: -85.612 bonds (distance) P-C4' energy: -126.128 flat angles C4'-P-C4' energy: -114.635 flat angles P-C4'-P energy: -76.475 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2306.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.387483 (E_RNA) where: Base-Base interactions energy: -1554.656 where: short stacking energy: -665.211 Base-Backbone interact. energy: -0.556 local terms energy: -753.175237 where: bonds (distance) C4'-P energy: -138.983 bonds (distance) P-C4' energy: -147.847 flat angles C4'-P-C4' energy: -163.926 flat angles P-C4'-P energy: -99.566 tors. eta vs tors. theta energy: -202.854 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2235.961826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.961826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.808841 (E_RNA) where: Base-Base interactions energy: -1498.289 where: short stacking energy: -660.835 Base-Backbone interact. energy: -4.223 local terms energy: -736.296705 where: bonds (distance) C4'-P energy: -130.627 bonds (distance) P-C4' energy: -142.360 flat angles C4'-P-C4' energy: -166.045 flat angles P-C4'-P energy: -95.134 tors. eta vs tors. theta energy: -202.131 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2057.749187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.749187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.160911 (E_RNA) where: Base-Base interactions energy: -1378.396 where: short stacking energy: -597.165 Base-Backbone interact. energy: 0.138 local terms energy: -692.903242 where: bonds (distance) C4'-P energy: -131.556 bonds (distance) P-C4' energy: -142.581 flat angles C4'-P-C4' energy: -156.136 flat angles P-C4'-P energy: -87.932 tors. eta vs tors. theta energy: -174.699 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1924.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.599746 (E_RNA) where: Base-Base interactions energy: -1295.104 where: short stacking energy: -542.408 Base-Backbone interact. energy: -2.566 local terms energy: -633.929712 where: bonds (distance) C4'-P energy: -111.126 bonds (distance) P-C4' energy: -106.796 flat angles C4'-P-C4' energy: -139.182 flat angles P-C4'-P energy: -104.898 tors. eta vs tors. theta energy: -171.927 Dist. restrs. and SS energy: 7.513 (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: 122 Temperature: 1.100000 Total energy: -1895.202804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.202804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.491281 (E_RNA) where: Base-Base interactions energy: -1259.634 where: short stacking energy: -532.671 Base-Backbone interact. energy: -4.860 local terms energy: -635.997893 where: bonds (distance) C4'-P energy: -121.877 bonds (distance) P-C4' energy: -133.433 flat angles C4'-P-C4' energy: -150.160 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -165.408 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1680.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.498913 (E_RNA) where: Base-Base interactions energy: -1106.246 where: short stacking energy: -497.714 Base-Backbone interact. energy: 0.740 local terms energy: -582.993410 where: bonds (distance) C4'-P energy: -114.543 bonds (distance) P-C4' energy: -135.217 flat angles C4'-P-C4' energy: -119.580 flat angles P-C4'-P energy: -84.477 tors. eta vs tors. theta energy: -129.177 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1599.067943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.067943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.906099 (E_RNA) where: Base-Base interactions energy: -1075.272 where: short stacking energy: -449.967 Base-Backbone interact. energy: -0.926 local terms energy: -531.708232 where: bonds (distance) C4'-P energy: -123.674 bonds (distance) P-C4' energy: -127.975 flat angles C4'-P-C4' energy: -118.460 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -108.102 Dist. restrs. and SS energy: 8.838 (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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1489.459694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.459694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.497057 (E_RNA) where: Base-Base interactions energy: -952.970 where: short stacking energy: -420.093 Base-Backbone interact. energy: -1.686 local terms energy: -542.840804 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -103.771 flat angles C4'-P-C4' energy: -125.439 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -119.568 Dist. restrs. and SS energy: 8.037 (S_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: 122 Temperature: 1.300000 Total energy: -1402.529370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.529370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.245624 (E_RNA) where: Base-Base interactions energy: -918.072 where: short stacking energy: -407.120 Base-Backbone interact. energy: 0.068 local terms energy: -497.241506 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -116.423 flat angles C4'-P-C4' energy: -99.900 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1212.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.856040 (E_RNA) where: Base-Base interactions energy: -788.875 where: short stacking energy: -342.756 Base-Backbone interact. energy: -0.216 local terms energy: -447.765167 where: bonds (distance) C4'-P energy: -104.810 bonds (distance) P-C4' energy: -104.291 flat angles C4'-P-C4' energy: -97.466 flat angles P-C4'-P energy: -69.449 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 24.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2316.307728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.307728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.567913 (E_RNA) where: Base-Base interactions energy: -1584.875 where: short stacking energy: -688.466 Base-Backbone interact. energy: -1.810 local terms energy: -730.882976 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -139.580 flat angles C4'-P-C4' energy: -153.603 flat angles P-C4'-P energy: -112.096 tors. eta vs tors. theta energy: -196.871 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2216.696463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.696463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.555611 (E_RNA) where: Base-Base interactions energy: -1513.517 where: short stacking energy: -677.548 Base-Backbone interact. energy: -4.109 local terms energy: -700.929575 where: bonds (distance) C4'-P energy: -122.181 bonds (distance) P-C4' energy: -127.752 flat angles C4'-P-C4' energy: -150.727 flat angles P-C4'-P energy: -102.122 tors. eta vs tors. theta energy: -198.148 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2066.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.092218 (E_RNA) where: Base-Base interactions energy: -1383.061 where: short stacking energy: -621.225 Base-Backbone interact. energy: 6.925 local terms energy: -702.956048 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -146.322 flat angles C4'-P-C4' energy: -156.523 flat angles P-C4'-P energy: -103.027 tors. eta vs tors. theta energy: -171.882 Dist. restrs. and SS energy: 12.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1970.060851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.060851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.211440 (E_RNA) where: Base-Base interactions energy: -1301.321 where: short stacking energy: -540.525 Base-Backbone interact. energy: -2.307 local terms energy: -674.583290 where: bonds (distance) C4'-P energy: -128.397 bonds (distance) P-C4' energy: -130.680 flat angles C4'-P-C4' energy: -138.297 flat angles P-C4'-P energy: -106.877 tors. eta vs tors. theta energy: -170.332 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1899.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.387236 (E_RNA) where: Base-Base interactions energy: -1291.880 where: short stacking energy: -533.917 Base-Backbone interact. energy: 1.381 local terms energy: -611.888571 where: bonds (distance) C4'-P energy: -110.391 bonds (distance) P-C4' energy: -115.951 flat angles C4'-P-C4' energy: -142.513 flat angles P-C4'-P energy: -83.841 tors. eta vs tors. theta energy: -159.193 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1629.473042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.473042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.530748 (E_RNA) where: Base-Base interactions energy: -1057.967 where: short stacking energy: -470.903 Base-Backbone interact. energy: -0.720 local terms energy: -574.844542 where: bonds (distance) C4'-P energy: -134.677 bonds (distance) P-C4' energy: -127.533 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -78.788 tors. eta vs tors. theta energy: -105.179 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1603.651470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.651470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.114756 (E_RNA) where: Base-Base interactions energy: -1075.522 where: short stacking energy: -461.380 Base-Backbone interact. energy: -1.469 local terms energy: -536.123762 where: bonds (distance) C4'-P energy: -105.799 bonds (distance) P-C4' energy: -107.571 flat angles C4'-P-C4' energy: -142.178 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -110.679 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1433.292170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.292170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.727505 (E_RNA) where: Base-Base interactions energy: -945.126 where: short stacking energy: -407.888 Base-Backbone interact. energy: 7.829 local terms energy: -503.429978 where: bonds (distance) C4'-P energy: -119.126 bonds (distance) P-C4' energy: -125.054 flat angles C4'-P-C4' energy: -92.425 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -96.636 Dist. restrs. and SS energy: 7.435 (S_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: 123 Temperature: 1.300000 Total energy: -1372.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.098157 (E_RNA) where: Base-Base interactions energy: -855.361 where: short stacking energy: -360.577 Base-Backbone interact. energy: -0.824 local terms energy: -531.914005 where: bonds (distance) C4'-P energy: -115.587 bonds (distance) P-C4' energy: -131.978 flat angles C4'-P-C4' energy: -131.081 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 16.023 (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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1199.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.162496 (E_RNA) where: Base-Base interactions energy: -760.228 where: short stacking energy: -316.479 Base-Backbone interact. energy: -5.242 local terms energy: -462.692909 where: bonds (distance) C4'-P energy: -102.460 bonds (distance) P-C4' energy: -122.444 flat angles C4'-P-C4' energy: -114.387 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 28.429 (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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2306.732625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.827704 (E_RNA) where: Base-Base interactions energy: -1567.938 where: short stacking energy: -689.214 Base-Backbone interact. energy: -4.033 local terms energy: -735.856569 where: bonds (distance) C4'-P energy: -135.664 bonds (distance) P-C4' energy: -130.994 flat angles C4'-P-C4' energy: -158.990 flat angles P-C4'-P energy: -110.600 tors. eta vs tors. theta energy: -199.608 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2209.327849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.327849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.772135 (E_RNA) where: Base-Base interactions energy: -1489.815 where: short stacking energy: -673.732 Base-Backbone interact. energy: -1.466 local terms energy: -719.491492 where: bonds (distance) C4'-P energy: -134.131 bonds (distance) P-C4' energy: -136.012 flat angles C4'-P-C4' energy: -156.504 flat angles P-C4'-P energy: -98.927 tors. eta vs tors. theta energy: -193.916 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2049.474122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.474122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.996516 (E_RNA) where: Base-Base interactions energy: -1364.773 where: short stacking energy: -611.738 Base-Backbone interact. energy: 5.432 local terms energy: -698.655835 where: bonds (distance) C4'-P energy: -138.505 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -144.687 flat angles P-C4'-P energy: -108.904 tors. eta vs tors. theta energy: -172.399 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1963.603335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.603335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.047996 (E_RNA) where: Base-Base interactions energy: -1321.394 where: short stacking energy: -578.814 Base-Backbone interact. energy: -1.445 local terms energy: -650.209441 where: bonds (distance) C4'-P energy: -133.666 bonds (distance) P-C4' energy: -129.439 flat angles C4'-P-C4' energy: -135.026 flat angles P-C4'-P energy: -82.488 tors. eta vs tors. theta energy: -169.591 Dist. restrs. and SS energy: 9.445 (S_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: 124 Temperature: 1.100000 Total energy: -1909.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.021700 (E_RNA) where: Base-Base interactions energy: -1246.474 where: short stacking energy: -530.155 Base-Backbone interact. energy: -5.791 local terms energy: -661.756339 where: bonds (distance) C4'-P energy: -127.960 bonds (distance) P-C4' energy: -136.286 flat angles C4'-P-C4' energy: -152.893 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -160.392 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1635.543126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.543126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.855052 (E_RNA) where: Base-Base interactions energy: -1049.731 where: short stacking energy: -475.619 Base-Backbone interact. energy: -0.502 local terms energy: -592.621729 where: bonds (distance) C4'-P energy: -123.228 bonds (distance) P-C4' energy: -123.780 flat angles C4'-P-C4' energy: -116.613 flat angles P-C4'-P energy: -94.080 tors. eta vs tors. theta energy: -134.921 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1677.591291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.591291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.800710 (E_RNA) where: Base-Base interactions energy: -1109.414 where: short stacking energy: -477.957 Base-Backbone interact. energy: 0.561 local terms energy: -579.947499 where: bonds (distance) C4'-P energy: -114.374 bonds (distance) P-C4' energy: -114.336 flat angles C4'-P-C4' energy: -138.782 flat angles P-C4'-P energy: -85.960 tors. eta vs tors. theta energy: -126.496 Dist. restrs. and SS energy: 11.209 (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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1435.995925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.995925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.581522 (E_RNA) where: Base-Base interactions energy: -934.873 where: short stacking energy: -407.712 Base-Backbone interact. energy: 1.813 local terms energy: -517.521404 where: bonds (distance) C4'-P energy: -114.345 bonds (distance) P-C4' energy: -106.179 flat angles C4'-P-C4' energy: -120.131 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -107.087 Dist. restrs. and SS energy: 14.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1260.830180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.830180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.635788 (E_RNA) where: Base-Base interactions energy: -828.864 where: short stacking energy: -344.356 Base-Backbone interact. energy: 2.098 local terms energy: -444.869253 where: bonds (distance) C4'-P energy: -103.347 bonds (distance) P-C4' energy: -112.400 flat angles C4'-P-C4' energy: -100.925 flat angles P-C4'-P energy: -59.948 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1197.438429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.438429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.149755 (E_RNA) where: Base-Base interactions energy: -769.992 where: short stacking energy: -344.093 Base-Backbone interact. energy: -2.417 local terms energy: -439.740704 where: bonds (distance) C4'-P energy: -112.045 bonds (distance) P-C4' energy: -110.352 flat angles C4'-P-C4' energy: -87.582 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: 14.711 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2292.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.830381 (E_RNA) where: Base-Base interactions energy: -1544.408 where: short stacking energy: -676.324 Base-Backbone interact. energy: -3.658 local terms energy: -745.764744 where: bonds (distance) C4'-P energy: -141.471 bonds (distance) P-C4' energy: -139.918 flat angles C4'-P-C4' energy: -154.460 flat angles P-C4'-P energy: -102.610 tors. eta vs tors. theta energy: -207.306 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2215.447427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.447427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.078696 (E_RNA) where: Base-Base interactions energy: -1491.813 where: short stacking energy: -646.566 Base-Backbone interact. energy: -4.816 local terms energy: -721.450008 where: bonds (distance) C4'-P energy: -138.541 bonds (distance) P-C4' energy: -134.738 flat angles C4'-P-C4' energy: -154.767 flat angles P-C4'-P energy: -104.397 tors. eta vs tors. theta energy: -189.007 Dist. restrs. and SS energy: 2.631 (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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2057.461241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.461241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.143838 (E_RNA) where: Base-Base interactions energy: -1409.762 where: short stacking energy: -612.067 Base-Backbone interact. energy: 0.296 local terms energy: -659.678264 where: bonds (distance) C4'-P energy: -119.958 bonds (distance) P-C4' energy: -130.862 flat angles C4'-P-C4' energy: -156.097 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -173.151 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1953.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.547353 (E_RNA) where: Base-Base interactions energy: -1283.138 where: short stacking energy: -565.235 Base-Backbone interact. energy: -3.227 local terms energy: -672.182277 where: bonds (distance) C4'-P energy: -138.698 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -158.123 flat angles P-C4'-P energy: -88.070 tors. eta vs tors. theta energy: -163.512 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1936.507761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.507761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.211254 (E_RNA) where: Base-Base interactions energy: -1295.290 where: short stacking energy: -569.742 Base-Backbone interact. energy: -2.122 local terms energy: -650.799050 where: bonds (distance) C4'-P energy: -123.296 bonds (distance) P-C4' energy: -140.354 flat angles C4'-P-C4' energy: -146.148 flat angles P-C4'-P energy: -78.020 tors. eta vs tors. theta energy: -162.981 Dist. restrs. and SS energy: 11.703 (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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1695.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.872677 (E_RNA) where: Base-Base interactions energy: -1100.453 where: short stacking energy: -487.426 Base-Backbone interact. energy: -2.432 local terms energy: -600.987686 where: bonds (distance) C4'-P energy: -123.024 bonds (distance) P-C4' energy: -139.044 flat angles C4'-P-C4' energy: -123.755 flat angles P-C4'-P energy: -71.963 tors. eta vs tors. theta energy: -143.201 Dist. restrs. and SS energy: 8.593 (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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1608.906725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.906725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.046104 (E_RNA) where: Base-Base interactions energy: -1068.542 where: short stacking energy: -467.714 Base-Backbone interact. energy: -3.742 local terms energy: -547.761707 where: bonds (distance) C4'-P energy: -109.376 bonds (distance) P-C4' energy: -118.470 flat angles C4'-P-C4' energy: -127.299 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 11.139 (S_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: 125 Temperature: 1.250000 Total energy: -1389.810376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.810376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.773835 (E_RNA) where: Base-Base interactions energy: -891.764 where: short stacking energy: -403.653 Base-Backbone interact. energy: -1.394 local terms energy: -509.615511 where: bonds (distance) C4'-P energy: -94.077 bonds (distance) P-C4' energy: -121.322 flat angles C4'-P-C4' energy: -119.689 flat angles P-C4'-P energy: -77.357 tors. eta vs tors. theta energy: -97.170 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1301.071489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.281284 (E_RNA) where: Base-Base interactions energy: -837.975 where: short stacking energy: -358.004 Base-Backbone interact. energy: 0.831 local terms energy: -481.137468 where: bonds (distance) C4'-P energy: -103.331 bonds (distance) P-C4' energy: -113.768 flat angles C4'-P-C4' energy: -131.014 flat angles P-C4'-P energy: -60.469 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1252.131977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.131977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.036378 (E_RNA) where: Base-Base interactions energy: -818.139 where: short stacking energy: -372.650 Base-Backbone interact. energy: 0.120 local terms energy: -457.016870 where: bonds (distance) C4'-P energy: -96.190 bonds (distance) P-C4' energy: -118.856 flat angles C4'-P-C4' energy: -109.476 flat angles P-C4'-P energy: -69.462 tors. eta vs tors. theta energy: -63.032 Dist. restrs. and SS energy: 22.904 (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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2297.202048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.202048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.337681 (E_RNA) where: Base-Base interactions energy: -1535.621 where: short stacking energy: -648.625 Base-Backbone interact. energy: -2.062 local terms energy: -760.655253 where: bonds (distance) C4'-P energy: -140.825 bonds (distance) P-C4' energy: -140.782 flat angles C4'-P-C4' energy: -163.286 flat angles P-C4'-P energy: -116.302 tors. eta vs tors. theta energy: -199.460 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2223.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.920856 (E_RNA) where: Base-Base interactions energy: -1504.646 where: short stacking energy: -646.464 Base-Backbone interact. energy: -2.121 local terms energy: -719.153561 where: bonds (distance) C4'-P energy: -138.096 bonds (distance) P-C4' energy: -150.584 flat angles C4'-P-C4' energy: -155.344 flat angles P-C4'-P energy: -101.460 tors. eta vs tors. theta energy: -173.669 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2030.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.052533 (E_RNA) where: Base-Base interactions energy: -1365.080 where: short stacking energy: -608.608 Base-Backbone interact. energy: 0.033 local terms energy: -674.006100 where: bonds (distance) C4'-P energy: -137.033 bonds (distance) P-C4' energy: -133.742 flat angles C4'-P-C4' energy: -135.459 flat angles P-C4'-P energy: -94.322 tors. eta vs tors. theta energy: -173.450 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1972.682502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.682502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.751544 (E_RNA) where: Base-Base interactions energy: -1301.821 where: short stacking energy: -568.167 Base-Backbone interact. energy: -1.547 local terms energy: -674.383684 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -142.975 flat angles C4'-P-C4' energy: -142.726 flat angles P-C4'-P energy: -102.764 tors. eta vs tors. theta energy: -159.976 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1878.207459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.207459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.580096 (E_RNA) where: Base-Base interactions energy: -1237.237 where: short stacking energy: -542.023 Base-Backbone interact. energy: -2.641 local terms energy: -649.701934 where: bonds (distance) C4'-P energy: -129.277 bonds (distance) P-C4' energy: -115.565 flat angles C4'-P-C4' energy: -132.176 flat angles P-C4'-P energy: -100.372 tors. eta vs tors. theta energy: -172.313 Dist. restrs. and SS energy: 11.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1686.474912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.474912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.639107 (E_RNA) where: Base-Base interactions energy: -1110.141 where: short stacking energy: -442.753 Base-Backbone interact. energy: -4.631 local terms energy: -579.866294 where: bonds (distance) C4'-P energy: -132.226 bonds (distance) P-C4' energy: -114.495 flat angles C4'-P-C4' energy: -132.682 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -115.276 Dist. restrs. and SS energy: 8.164 (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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1544.344833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.344833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.341887 (E_RNA) where: Base-Base interactions energy: -977.662 where: short stacking energy: -444.712 Base-Backbone interact. energy: -1.490 local terms energy: -575.190514 where: bonds (distance) C4'-P energy: -111.689 bonds (distance) P-C4' energy: -127.914 flat angles C4'-P-C4' energy: -138.124 flat angles P-C4'-P energy: -87.127 tors. eta vs tors. theta energy: -110.335 Dist. restrs. and SS energy: 9.997 (S_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: 126 Temperature: 1.250000 Total energy: -1430.984121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.984121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.324848 (E_RNA) where: Base-Base interactions energy: -942.629 where: short stacking energy: -399.969 Base-Backbone interact. energy: -2.849 local terms energy: -497.847061 where: bonds (distance) C4'-P energy: -98.542 bonds (distance) P-C4' energy: -125.465 flat angles C4'-P-C4' energy: -105.721 flat angles P-C4'-P energy: -71.762 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: 12.341 (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: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1355.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.851547 (E_RNA) where: Base-Base interactions energy: -873.942 where: short stacking energy: -392.544 Base-Backbone interact. energy: -0.080 local terms energy: -496.829016 where: bonds (distance) C4'-P energy: -115.116 bonds (distance) P-C4' energy: -114.968 flat angles C4'-P-C4' energy: -126.356 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: 15.623 (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: 126 Temperature: 1.350000 Total energy: -1289.575803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.575803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.461390 (E_RNA) where: Base-Base interactions energy: -808.639 where: short stacking energy: -347.946 Base-Backbone interact. energy: 0.671 local terms energy: -498.493602 where: bonds (distance) C4'-P energy: -103.125 bonds (distance) P-C4' energy: -106.879 flat angles C4'-P-C4' energy: -124.491 flat angles P-C4'-P energy: -78.388 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 16.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2319.546414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.546414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.449292 (E_RNA) where: Base-Base interactions energy: -1543.808 where: short stacking energy: -649.091 Base-Backbone interact. energy: -4.033 local terms energy: -773.608189 where: bonds (distance) C4'-P energy: -145.714 bonds (distance) P-C4' energy: -153.363 flat angles C4'-P-C4' energy: -155.783 flat angles P-C4'-P energy: -117.259 tors. eta vs tors. theta energy: -201.489 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2231.139480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.139480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.619431 (E_RNA) where: Base-Base interactions energy: -1476.767 where: short stacking energy: -635.840 Base-Backbone interact. energy: -3.646 local terms energy: -752.206582 where: bonds (distance) C4'-P energy: -138.355 bonds (distance) P-C4' energy: -148.845 flat angles C4'-P-C4' energy: -159.148 flat angles P-C4'-P energy: -105.512 tors. eta vs tors. theta energy: -200.345 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2062.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.145057 (E_RNA) where: Base-Base interactions energy: -1386.968 where: short stacking energy: -601.233 Base-Backbone interact. energy: -4.152 local terms energy: -686.024807 where: bonds (distance) C4'-P energy: -129.045 bonds (distance) P-C4' energy: -141.556 flat angles C4'-P-C4' energy: -153.679 flat angles P-C4'-P energy: -85.618 tors. eta vs tors. theta energy: -176.127 Dist. restrs. and SS energy: 14.464 (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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2012.258482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.258482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.033942 (E_RNA) where: Base-Base interactions energy: -1351.725 where: short stacking energy: -569.176 Base-Backbone interact. energy: -0.116 local terms energy: -665.192577 where: bonds (distance) C4'-P energy: -134.379 bonds (distance) P-C4' energy: -127.945 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -90.901 tors. eta vs tors. theta energy: -175.693 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1951.410953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.410953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.363492 (E_RNA) where: Base-Base interactions energy: -1270.114 where: short stacking energy: -572.807 Base-Backbone interact. energy: -0.497 local terms energy: -686.752145 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -134.350 flat angles C4'-P-C4' energy: -147.229 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -191.584 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1693.888664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.888664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.049066 (E_RNA) where: Base-Base interactions energy: -1102.417 where: short stacking energy: -491.961 Base-Backbone interact. energy: -3.739 local terms energy: -593.892707 where: bonds (distance) C4'-P energy: -105.266 bonds (distance) P-C4' energy: -122.890 flat angles C4'-P-C4' energy: -146.540 flat angles P-C4'-P energy: -89.458 tors. eta vs tors. theta energy: -129.738 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1572.181873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.181873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.707505 (E_RNA) where: Base-Base interactions energy: -1009.513 where: short stacking energy: -434.233 Base-Backbone interact. energy: 3.924 local terms energy: -577.118865 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -122.525 flat angles P-C4'-P energy: -95.530 tors. eta vs tors. theta energy: -109.461 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1407.829880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.829880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.619288 (E_RNA) where: Base-Base interactions energy: -904.057 where: short stacking energy: -401.429 Base-Backbone interact. energy: -2.320 local terms energy: -520.242102 where: bonds (distance) C4'-P energy: -110.159 bonds (distance) P-C4' energy: -136.627 flat angles C4'-P-C4' energy: -104.159 flat angles P-C4'-P energy: -75.092 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: 18.789 (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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1347.400266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.400266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.595033 (E_RNA) where: Base-Base interactions energy: -831.406 where: short stacking energy: -378.468 Base-Backbone interact. energy: -5.674 local terms energy: -520.514250 where: bonds (distance) C4'-P energy: -114.451 bonds (distance) P-C4' energy: -127.862 flat angles C4'-P-C4' energy: -118.940 flat angles P-C4'-P energy: -64.977 tors. eta vs tors. theta energy: -94.284 Dist. restrs. and SS energy: 10.195 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1186.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.734930 (E_RNA) where: Base-Base interactions energy: -740.445 where: short stacking energy: -313.621 Base-Backbone interact. energy: -0.920 local terms energy: -464.370410 where: bonds (distance) C4'-P energy: -102.417 bonds (distance) P-C4' energy: -136.080 flat angles C4'-P-C4' energy: -101.523 flat angles P-C4'-P energy: -63.207 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 18.832 (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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2321.736170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.736170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.554059 (E_RNA) where: Base-Base interactions energy: -1582.460 where: short stacking energy: -662.397 Base-Backbone interact. energy: -1.657 local terms energy: -738.436957 where: bonds (distance) C4'-P energy: -130.245 bonds (distance) P-C4' energy: -136.298 flat angles C4'-P-C4' energy: -167.293 flat angles P-C4'-P energy: -107.795 tors. eta vs tors. theta energy: -196.807 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2239.520276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.520276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.924876 (E_RNA) where: Base-Base interactions energy: -1505.135 where: short stacking energy: -661.515 Base-Backbone interact. energy: 0.777 local terms energy: -736.567225 where: bonds (distance) C4'-P energy: -145.764 bonds (distance) P-C4' energy: -139.891 flat angles C4'-P-C4' energy: -152.057 flat angles P-C4'-P energy: -103.657 tors. eta vs tors. theta energy: -195.198 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2083.950050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.950050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.422907 (E_RNA) where: Base-Base interactions energy: -1413.061 where: short stacking energy: -600.871 Base-Backbone interact. energy: -4.375 local terms energy: -671.986625 where: bonds (distance) C4'-P energy: -119.265 bonds (distance) P-C4' energy: -132.513 flat angles C4'-P-C4' energy: -150.737 flat angles P-C4'-P energy: -94.944 tors. eta vs tors. theta energy: -174.528 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2019.701480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.701480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.526616 (E_RNA) where: Base-Base interactions energy: -1365.765 where: short stacking energy: -593.500 Base-Backbone interact. energy: -1.264 local terms energy: -665.497462 where: bonds (distance) C4'-P energy: -137.124 bonds (distance) P-C4' energy: -131.170 flat angles C4'-P-C4' energy: -130.055 flat angles P-C4'-P energy: -92.782 tors. eta vs tors. theta energy: -174.367 Dist. restrs. and SS energy: 12.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1914.454647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.454647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.128377 (E_RNA) where: Base-Base interactions energy: -1272.977 where: short stacking energy: -570.223 Base-Backbone interact. energy: -2.461 local terms energy: -646.690030 where: bonds (distance) C4'-P energy: -120.627 bonds (distance) P-C4' energy: -140.117 flat angles C4'-P-C4' energy: -127.159 flat angles P-C4'-P energy: -90.387 tors. eta vs tors. theta energy: -168.400 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1712.873944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.873944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.099203 (E_RNA) where: Base-Base interactions energy: -1115.765 where: short stacking energy: -484.025 Base-Backbone interact. energy: -2.275 local terms energy: -604.058860 where: bonds (distance) C4'-P energy: -98.939 bonds (distance) P-C4' energy: -142.461 flat angles C4'-P-C4' energy: -142.250 flat angles P-C4'-P energy: -86.386 tors. eta vs tors. theta energy: -134.023 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1561.807008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.807008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.071529 (E_RNA) where: Base-Base interactions energy: -1037.413 where: short stacking energy: -435.737 Base-Backbone interact. energy: -4.322 local terms energy: -530.336750 where: bonds (distance) C4'-P energy: -120.021 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -112.742 flat angles P-C4'-P energy: -90.608 tors. eta vs tors. theta energy: -111.121 Dist. restrs. and SS energy: 10.265 (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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1367.864788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.864788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.924355 (E_RNA) where: Base-Base interactions energy: -884.767 where: short stacking energy: -359.384 Base-Backbone interact. energy: -2.207 local terms energy: -495.950825 where: bonds (distance) C4'-P energy: -102.807 bonds (distance) P-C4' energy: -108.840 flat angles C4'-P-C4' energy: -132.838 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: 15.060 (S_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: 128 Temperature: 1.300000 Total energy: -1329.558448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.558448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.888474 (E_RNA) where: Base-Base interactions energy: -867.043 where: short stacking energy: -394.595 Base-Backbone interact. energy: -3.583 local terms energy: -476.262251 where: bonds (distance) C4'-P energy: -100.566 bonds (distance) P-C4' energy: -110.334 flat angles C4'-P-C4' energy: -106.254 flat angles P-C4'-P energy: -76.306 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: 17.330 (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: 128 Temperature: 1.350000 Total energy: -1214.604365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.604365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.057098 (E_RNA) where: Base-Base interactions energy: -753.470 where: short stacking energy: -316.227 Base-Backbone interact. energy: -3.038 local terms energy: -467.549186 where: bonds (distance) C4'-P energy: -102.910 bonds (distance) P-C4' energy: -107.235 flat angles C4'-P-C4' energy: -124.322 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 9.453 (S_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: 129 Temperature: 0.900000 Total energy: -2309.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.794384 (E_RNA) where: Base-Base interactions energy: -1584.978 where: short stacking energy: -671.159 Base-Backbone interact. energy: -2.570 local terms energy: -722.246441 where: bonds (distance) C4'-P energy: -123.976 bonds (distance) P-C4' energy: -128.142 flat angles C4'-P-C4' energy: -151.803 flat angles P-C4'-P energy: -120.839 tors. eta vs tors. theta energy: -197.487 Dist. restrs. and SS energy: 0.727 (S_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: 129 Temperature: 0.950000 Total energy: -2278.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.548350 (E_RNA) where: Base-Base interactions energy: -1553.982 where: short stacking energy: -685.954 Base-Backbone interact. energy: -0.701 local terms energy: -724.865442 where: bonds (distance) C4'-P energy: -130.237 bonds (distance) P-C4' energy: -131.241 flat angles C4'-P-C4' energy: -155.163 flat angles P-C4'-P energy: -100.492 tors. eta vs tors. theta energy: -207.732 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2038.590767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.851269 (E_RNA) where: Base-Base interactions energy: -1338.895 where: short stacking energy: -598.369 Base-Backbone interact. energy: -1.702 local terms energy: -704.254817 where: bonds (distance) C4'-P energy: -130.936 bonds (distance) P-C4' energy: -141.450 flat angles C4'-P-C4' energy: -151.307 flat angles P-C4'-P energy: -111.377 tors. eta vs tors. theta energy: -169.185 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2005.160608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.160608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.627476 (E_RNA) where: Base-Base interactions energy: -1346.909 where: short stacking energy: -591.791 Base-Backbone interact. energy: -0.625 local terms energy: -665.094014 where: bonds (distance) C4'-P energy: -114.202 bonds (distance) P-C4' energy: -140.418 flat angles C4'-P-C4' energy: -148.203 flat angles P-C4'-P energy: -85.738 tors. eta vs tors. theta energy: -176.533 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1928.394191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.394191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.135886 (E_RNA) where: Base-Base interactions energy: -1273.190 where: short stacking energy: -576.757 Base-Backbone interact. energy: -5.418 local terms energy: -659.528387 where: bonds (distance) C4'-P energy: -124.753 bonds (distance) P-C4' energy: -137.390 flat angles C4'-P-C4' energy: -135.150 flat angles P-C4'-P energy: -95.218 tors. eta vs tors. theta energy: -167.018 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1576.722635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.722635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.048997 (E_RNA) where: Base-Base interactions energy: -1019.068 where: short stacking energy: -456.862 Base-Backbone interact. energy: -1.034 local terms energy: -564.947770 where: bonds (distance) C4'-P energy: -121.885 bonds (distance) P-C4' energy: -124.874 flat angles C4'-P-C4' energy: -131.940 flat angles P-C4'-P energy: -84.802 tors. eta vs tors. theta energy: -101.446 Dist. restrs. and SS energy: 8.326 (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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1641.182632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.182632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.813190 (E_RNA) where: Base-Base interactions energy: -1058.292 where: short stacking energy: -466.069 Base-Backbone interact. energy: 4.578 local terms energy: -596.099371 where: bonds (distance) C4'-P energy: -118.298 bonds (distance) P-C4' energy: -126.266 flat angles C4'-P-C4' energy: -137.867 flat angles P-C4'-P energy: -91.753 tors. eta vs tors. theta energy: -121.915 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1491.811824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.811824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.875453 (E_RNA) where: Base-Base interactions energy: -952.324 where: short stacking energy: -412.719 Base-Backbone interact. energy: -2.569 local terms energy: -549.982682 where: bonds (distance) C4'-P energy: -116.272 bonds (distance) P-C4' energy: -118.715 flat angles C4'-P-C4' energy: -132.880 flat angles P-C4'-P energy: -82.615 tors. eta vs tors. theta energy: -99.500 Dist. restrs. and SS energy: 13.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1328.939812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.939812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.515303 (E_RNA) where: Base-Base interactions energy: -836.240 where: short stacking energy: -340.419 Base-Backbone interact. energy: -3.443 local terms energy: -504.832108 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -121.798 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 15.575 (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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1263.732978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.732978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.344694 (E_RNA) where: Base-Base interactions energy: -826.685 where: short stacking energy: -351.168 Base-Backbone interact. energy: 2.193 local terms energy: -450.853134 where: bonds (distance) C4'-P energy: -96.987 bonds (distance) P-C4' energy: -115.422 flat angles C4'-P-C4' energy: -119.195 flat angles P-C4'-P energy: -67.228 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2355.302090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.420142 (E_RNA) where: Base-Base interactions energy: -1591.842 where: short stacking energy: -687.227 Base-Backbone interact. energy: -3.581 local terms energy: -760.997107 where: bonds (distance) C4'-P energy: -149.538 bonds (distance) P-C4' energy: -138.118 flat angles C4'-P-C4' energy: -161.992 flat angles P-C4'-P energy: -104.063 tors. eta vs tors. theta energy: -207.285 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2235.706877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.706877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.651975 (E_RNA) where: Base-Base interactions energy: -1508.999 where: short stacking energy: -667.238 Base-Backbone interact. energy: -5.432 local terms energy: -723.221405 where: bonds (distance) C4'-P energy: -130.289 bonds (distance) P-C4' energy: -131.262 flat angles C4'-P-C4' energy: -155.944 flat angles P-C4'-P energy: -104.160 tors. eta vs tors. theta energy: -201.567 Dist. restrs. and SS energy: 1.945 (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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2078.919800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.919800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.544811 (E_RNA) where: Base-Base interactions energy: -1411.459 where: short stacking energy: -605.417 Base-Backbone interact. energy: -2.159 local terms energy: -675.927015 where: bonds (distance) C4'-P energy: -135.990 bonds (distance) P-C4' energy: -130.541 flat angles C4'-P-C4' energy: -142.271 flat angles P-C4'-P energy: -90.864 tors. eta vs tors. theta energy: -176.261 Dist. restrs. and SS energy: 10.625 (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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2026.720340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.720340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.344757 (E_RNA) where: Base-Base interactions energy: -1372.091 where: short stacking energy: -589.529 Base-Backbone interact. energy: -0.594 local terms energy: -659.660603 where: bonds (distance) C4'-P energy: -135.514 bonds (distance) P-C4' energy: -127.633 flat angles C4'-P-C4' energy: -140.773 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -169.002 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1915.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.372483 (E_RNA) where: Base-Base interactions energy: -1278.258 where: short stacking energy: -557.400 Base-Backbone interact. energy: -1.978 local terms energy: -643.136136 where: bonds (distance) C4'-P energy: -128.042 bonds (distance) P-C4' energy: -123.242 flat angles C4'-P-C4' energy: -132.473 flat angles P-C4'-P energy: -98.332 tors. eta vs tors. theta energy: -161.047 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1614.874353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.874353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.626824 (E_RNA) where: Base-Base interactions energy: -1042.089 where: short stacking energy: -439.959 Base-Backbone interact. energy: -2.020 local terms energy: -572.517363 where: bonds (distance) C4'-P energy: -107.384 bonds (distance) P-C4' energy: -128.938 flat angles C4'-P-C4' energy: -150.602 flat angles P-C4'-P energy: -77.752 tors. eta vs tors. theta energy: -107.842 Dist. restrs. and SS energy: 1.752 (S_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: 130 Temperature: 1.200000 Total energy: -1613.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.171908 (E_RNA) where: Base-Base interactions energy: -1055.197 where: short stacking energy: -479.172 Base-Backbone interact. energy: -2.546 local terms energy: -561.429605 where: bonds (distance) C4'-P energy: -114.832 bonds (distance) P-C4' energy: -114.640 flat angles C4'-P-C4' energy: -125.995 flat angles P-C4'-P energy: -83.528 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1442.701014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.701014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.533623 (E_RNA) where: Base-Base interactions energy: -926.505 where: short stacking energy: -397.205 Base-Backbone interact. energy: -2.545 local terms energy: -531.483168 where: bonds (distance) C4'-P energy: -122.052 bonds (distance) P-C4' energy: -133.534 flat angles C4'-P-C4' energy: -110.765 flat angles P-C4'-P energy: -71.342 tors. eta vs tors. theta energy: -93.791 Dist. restrs. and SS energy: 17.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1347.536901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.536901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.401426 (E_RNA) where: Base-Base interactions energy: -874.521 where: short stacking energy: -362.069 Base-Backbone interact. energy: 0.020 local terms energy: -485.901023 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -110.817 flat angles C4'-P-C4' energy: -118.071 flat angles P-C4'-P energy: -82.264 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 12.865 (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: -1214.619052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.619052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.738232 (E_RNA) where: Base-Base interactions energy: -772.074 where: short stacking energy: -322.280 Base-Backbone interact. energy: -0.823 local terms energy: -451.841086 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -96.441 flat angles C4'-P-C4' energy: -115.966 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 10.119 (S_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: 131 Temperature: 0.900000 Total energy: -2303.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.960767 (E_RNA) where: Base-Base interactions energy: -1577.603 where: short stacking energy: -673.954 Base-Backbone interact. energy: -0.094 local terms energy: -727.263355 where: bonds (distance) C4'-P energy: -138.245 bonds (distance) P-C4' energy: -135.914 flat angles C4'-P-C4' energy: -155.320 flat angles P-C4'-P energy: -99.265 tors. eta vs tors. theta energy: -198.518 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2179.608641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.608641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.578676 (E_RNA) where: Base-Base interactions energy: -1480.082 where: short stacking energy: -644.635 Base-Backbone interact. energy: -2.720 local terms energy: -700.776813 where: bonds (distance) C4'-P energy: -127.361 bonds (distance) P-C4' energy: -134.367 flat angles C4'-P-C4' energy: -145.279 flat angles P-C4'-P energy: -97.194 tors. eta vs tors. theta energy: -196.577 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2048.845480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.845480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.128966 (E_RNA) where: Base-Base interactions energy: -1372.430 where: short stacking energy: -573.269 Base-Backbone interact. energy: -2.966 local terms energy: -683.732494 where: bonds (distance) C4'-P energy: -136.631 bonds (distance) P-C4' energy: -140.370 flat angles C4'-P-C4' energy: -146.615 flat angles P-C4'-P energy: -105.740 tors. eta vs tors. theta energy: -154.377 Dist. restrs. and SS energy: 10.283 (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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2029.336477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.336477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.376511 (E_RNA) where: Base-Base interactions energy: -1370.982 where: short stacking energy: -592.811 Base-Backbone interact. energy: -2.316 local terms energy: -661.078248 where: bonds (distance) C4'-P energy: -121.515 bonds (distance) P-C4' energy: -135.920 flat angles C4'-P-C4' energy: -143.991 flat angles P-C4'-P energy: -92.418 tors. eta vs tors. theta energy: -167.235 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1933.556088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.556088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.445804 (E_RNA) where: Base-Base interactions energy: -1300.172 where: short stacking energy: -564.508 Base-Backbone interact. energy: -2.657 local terms energy: -639.616558 where: bonds (distance) C4'-P energy: -110.747 bonds (distance) P-C4' energy: -132.863 flat angles C4'-P-C4' energy: -139.388 flat angles P-C4'-P energy: -94.919 tors. eta vs tors. theta energy: -161.699 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1668.206916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.206916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.767498 (E_RNA) where: Base-Base interactions energy: -1087.074 where: short stacking energy: -500.884 Base-Backbone interact. energy: -0.926 local terms energy: -586.767938 where: bonds (distance) C4'-P energy: -129.379 bonds (distance) P-C4' energy: -113.068 flat angles C4'-P-C4' energy: -118.052 flat angles P-C4'-P energy: -99.258 tors. eta vs tors. theta energy: -127.010 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1552.209421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.209421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.053442 (E_RNA) where: Base-Base interactions energy: -1014.826 where: short stacking energy: -433.510 Base-Backbone interact. energy: -0.135 local terms energy: -544.091746 where: bonds (distance) C4'-P energy: -105.050 bonds (distance) P-C4' energy: -120.171 flat angles C4'-P-C4' energy: -136.937 flat angles P-C4'-P energy: -76.039 tors. eta vs tors. theta energy: -105.895 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1471.975714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.975714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.770951 (E_RNA) where: Base-Base interactions energy: -977.715 where: short stacking energy: -410.228 Base-Backbone interact. energy: -1.482 local terms energy: -504.573340 where: bonds (distance) C4'-P energy: -119.536 bonds (distance) P-C4' energy: -109.827 flat angles C4'-P-C4' energy: -120.467 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -81.113 Dist. restrs. and SS energy: 11.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1309.569223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.569223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.972099 (E_RNA) where: Base-Base interactions energy: -853.358 where: short stacking energy: -342.350 Base-Backbone interact. energy: 5.292 local terms energy: -482.906454 where: bonds (distance) C4'-P energy: -106.138 bonds (distance) P-C4' energy: -121.583 flat angles C4'-P-C4' energy: -111.184 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 21.403 (S_DIST_RNA) chem. 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: -1201.623074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.623074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.494892 (E_RNA) where: Base-Base interactions energy: -750.525 where: short stacking energy: -333.641 Base-Backbone interact. energy: -0.950 local terms energy: -472.020250 where: bonds (distance) C4'-P energy: -94.224 bonds (distance) P-C4' energy: -131.667 flat angles C4'-P-C4' energy: -105.266 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 21.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2293.461345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.214634 (E_RNA) where: Base-Base interactions energy: -1565.268 where: short stacking energy: -671.320 Base-Backbone interact. energy: -5.321 local terms energy: -723.626238 where: bonds (distance) C4'-P energy: -138.324 bonds (distance) P-C4' energy: -137.058 flat angles C4'-P-C4' energy: -153.184 flat angles P-C4'-P energy: -105.252 tors. eta vs tors. theta energy: -189.808 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2206.611738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.611738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.554419 (E_RNA) where: Base-Base interactions energy: -1476.947 where: short stacking energy: -660.206 Base-Backbone interact. energy: -1.031 local terms energy: -733.575870 where: bonds (distance) C4'-P energy: -148.790 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -103.647 tors. eta vs tors. theta energy: -198.994 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2047.743245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.743245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.142362 (E_RNA) where: Base-Base interactions energy: -1382.774 where: short stacking energy: -602.406 Base-Backbone interact. energy: -2.052 local terms energy: -668.316351 where: bonds (distance) C4'-P energy: -128.874 bonds (distance) P-C4' energy: -123.166 flat angles C4'-P-C4' energy: -148.318 flat angles P-C4'-P energy: -98.743 tors. eta vs tors. theta energy: -169.215 Dist. restrs. and SS energy: 5.399 (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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2020.799482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.799482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.289858 (E_RNA) where: Base-Base interactions energy: -1349.806 where: short stacking energy: -595.171 Base-Backbone interact. energy: -2.359 local terms energy: -681.124995 where: bonds (distance) C4'-P energy: -141.418 bonds (distance) P-C4' energy: -125.929 flat angles C4'-P-C4' energy: -155.592 flat angles P-C4'-P energy: -89.756 tors. eta vs tors. theta energy: -168.429 Dist. restrs. and SS energy: 12.490 (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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1918.040498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.116293 (E_RNA) where: Base-Base interactions energy: -1252.153 where: short stacking energy: -545.417 Base-Backbone interact. energy: -1.307 local terms energy: -671.656478 where: bonds (distance) C4'-P energy: -133.541 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -141.573 flat angles P-C4'-P energy: -94.096 tors. eta vs tors. theta energy: -163.775 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1678.323336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.323336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.429914 (E_RNA) where: Base-Base interactions energy: -1084.675 where: short stacking energy: -488.115 Base-Backbone interact. energy: -2.988 local terms energy: -598.766802 where: bonds (distance) C4'-P energy: -119.365 bonds (distance) P-C4' energy: -130.571 flat angles C4'-P-C4' energy: -133.982 flat angles P-C4'-P energy: -75.371 tors. eta vs tors. theta energy: -139.478 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1509.277839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.277839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.547954 (E_RNA) where: Base-Base interactions energy: -960.467 where: short stacking energy: -403.245 Base-Backbone interact. energy: -4.522 local terms energy: -547.558867 where: bonds (distance) C4'-P energy: -127.001 bonds (distance) P-C4' energy: -109.344 flat angles C4'-P-C4' energy: -128.313 flat angles P-C4'-P energy: -69.677 tors. eta vs tors. theta energy: -113.224 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1437.319480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.319480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.210393 (E_RNA) where: Base-Base interactions energy: -909.314 where: short stacking energy: -390.685 Base-Backbone interact. energy: -0.487 local terms energy: -543.409954 where: bonds (distance) C4'-P energy: -117.265 bonds (distance) P-C4' energy: -125.619 flat angles C4'-P-C4' energy: -111.427 flat angles P-C4'-P energy: -85.641 tors. eta vs tors. theta energy: -103.457 Dist. restrs. and SS energy: 15.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1318.726988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.726988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.387689 (E_RNA) where: Base-Base interactions energy: -847.546 where: short stacking energy: -336.662 Base-Backbone interact. energy: 0.279 local terms energy: -486.121341 where: bonds (distance) C4'-P energy: -100.264 bonds (distance) P-C4' energy: -118.570 flat angles C4'-P-C4' energy: -114.419 flat angles P-C4'-P energy: -67.171 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 14.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1226.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.081521 (E_RNA) where: Base-Base interactions energy: -806.488 where: short stacking energy: -336.534 Base-Backbone interact. energy: 3.266 local terms energy: -433.858765 where: bonds (distance) C4'-P energy: -101.856 bonds (distance) P-C4' energy: -113.369 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 11.077 (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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2329.097264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.097264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.075310 (E_RNA) where: Base-Base interactions energy: -1586.314 where: short stacking energy: -663.370 Base-Backbone interact. energy: -2.332 local terms energy: -741.429517 where: bonds (distance) C4'-P energy: -127.244 bonds (distance) P-C4' energy: -145.091 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -109.990 tors. eta vs tors. theta energy: -197.746 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2206.412735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.412735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.029707 (E_RNA) where: Base-Base interactions energy: -1483.929 where: short stacking energy: -657.572 Base-Backbone interact. energy: 2.329 local terms energy: -727.429928 where: bonds (distance) C4'-P energy: -141.265 bonds (distance) P-C4' energy: -135.426 flat angles C4'-P-C4' energy: -153.106 flat angles P-C4'-P energy: -107.431 tors. eta vs tors. theta energy: -190.202 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2087.328200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.328200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.271516 (E_RNA) where: Base-Base interactions energy: -1420.608 where: short stacking energy: -624.118 Base-Backbone interact. energy: 1.190 local terms energy: -672.853174 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -125.716 flat angles C4'-P-C4' energy: -152.443 flat angles P-C4'-P energy: -73.108 tors. eta vs tors. theta energy: -186.034 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1939.903053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.903053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.051569 (E_RNA) where: Base-Base interactions energy: -1255.663 where: short stacking energy: -578.476 Base-Backbone interact. energy: -0.203 local terms energy: -692.185327 where: bonds (distance) C4'-P energy: -142.113 bonds (distance) P-C4' energy: -135.622 flat angles C4'-P-C4' energy: -134.654 flat angles P-C4'-P energy: -102.304 tors. eta vs tors. theta energy: -177.494 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1916.880282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.880282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.165894 (E_RNA) where: Base-Base interactions energy: -1295.572 where: short stacking energy: -573.611 Base-Backbone interact. energy: -2.332 local terms energy: -631.261084 where: bonds (distance) C4'-P energy: -118.459 bonds (distance) P-C4' energy: -114.069 flat angles C4'-P-C4' energy: -144.812 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -172.806 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1688.684865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.684865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.381411 (E_RNA) where: Base-Base interactions energy: -1130.359 where: short stacking energy: -497.212 Base-Backbone interact. energy: -1.518 local terms energy: -564.504737 where: bonds (distance) C4'-P energy: -107.737 bonds (distance) P-C4' energy: -117.620 flat angles C4'-P-C4' energy: -130.109 flat angles P-C4'-P energy: -76.044 tors. eta vs tors. theta energy: -132.994 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1522.811332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.811332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.659136 (E_RNA) where: Base-Base interactions energy: -974.118 where: short stacking energy: -428.070 Base-Backbone interact. energy: -2.797 local terms energy: -548.744120 where: bonds (distance) C4'-P energy: -100.520 bonds (distance) P-C4' energy: -111.002 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -79.036 tors. eta vs tors. theta energy: -116.817 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1407.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.813784 (E_RNA) where: Base-Base interactions energy: -907.441 where: short stacking energy: -376.424 Base-Backbone interact. energy: -4.489 local terms energy: -508.883086 where: bonds (distance) C4'-P energy: -108.656 bonds (distance) P-C4' energy: -134.876 flat angles C4'-P-C4' energy: -114.456 flat angles P-C4'-P energy: -69.147 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 13.042 (S_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: 133 Temperature: 1.300000 Total energy: -1260.697495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.697495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.212607 (E_RNA) where: Base-Base interactions energy: -806.716 where: short stacking energy: -356.811 Base-Backbone interact. energy: 1.683 local terms energy: -471.179389 where: bonds (distance) C4'-P energy: -111.486 bonds (distance) P-C4' energy: -106.629 flat angles C4'-P-C4' energy: -117.774 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1200.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.932919 (E_RNA) where: Base-Base interactions energy: -768.982 where: short stacking energy: -332.045 Base-Backbone interact. energy: -3.438 local terms energy: -455.513059 where: bonds (distance) C4'-P energy: -122.820 bonds (distance) P-C4' energy: -90.349 flat angles C4'-P-C4' energy: -107.516 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -73.402 Dist. restrs. and SS energy: 27.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2306.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.837170 (E_RNA) where: Base-Base interactions energy: -1546.592 where: short stacking energy: -667.189 Base-Backbone interact. energy: -5.744 local terms energy: -755.500449 where: bonds (distance) C4'-P energy: -141.358 bonds (distance) P-C4' energy: -140.772 flat angles C4'-P-C4' energy: -166.728 flat angles P-C4'-P energy: -100.718 tors. eta vs tors. theta energy: -205.925 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2183.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.552214 (E_RNA) where: Base-Base interactions energy: -1468.756 where: short stacking energy: -637.372 Base-Backbone interact. energy: -3.051 local terms energy: -715.744667 where: bonds (distance) C4'-P energy: -140.075 bonds (distance) P-C4' energy: -122.257 flat angles C4'-P-C4' energy: -152.918 flat angles P-C4'-P energy: -105.700 tors. eta vs tors. theta energy: -194.795 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2111.592525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.926134 (E_RNA) where: Base-Base interactions energy: -1429.322 where: short stacking energy: -634.187 Base-Backbone interact. energy: 8.488 local terms energy: -695.091950 where: bonds (distance) C4'-P energy: -116.790 bonds (distance) P-C4' energy: -141.186 flat angles C4'-P-C4' energy: -155.407 flat angles P-C4'-P energy: -103.329 tors. eta vs tors. theta energy: -178.380 Dist. restrs. and SS energy: 4.334 (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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1926.767073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.767073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.109483 (E_RNA) where: Base-Base interactions energy: -1244.661 where: short stacking energy: -571.522 Base-Backbone interact. energy: -4.358 local terms energy: -689.090754 where: bonds (distance) C4'-P energy: -135.026 bonds (distance) P-C4' energy: -136.091 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -179.128 Dist. restrs. and SS energy: 11.342 (S_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: 134 Temperature: 1.100000 Total energy: -1867.444382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.444382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.327715 (E_RNA) where: Base-Base interactions energy: -1217.221 where: short stacking energy: -537.027 Base-Backbone interact. energy: 4.515 local terms energy: -662.621713 where: bonds (distance) C4'-P energy: -128.499 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -146.361 flat angles P-C4'-P energy: -99.719 tors. eta vs tors. theta energy: -163.179 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1643.194020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.194020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.779400 (E_RNA) where: Base-Base interactions energy: -1078.805 where: short stacking energy: -487.192 Base-Backbone interact. energy: -0.937 local terms energy: -575.037147 where: bonds (distance) C4'-P energy: -101.337 bonds (distance) P-C4' energy: -125.377 flat angles C4'-P-C4' energy: -137.040 flat angles P-C4'-P energy: -76.116 tors. eta vs tors. theta energy: -135.166 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1545.507656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.507656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.785524 (E_RNA) where: Base-Base interactions energy: -993.689 where: short stacking energy: -441.003 Base-Backbone interact. energy: 2.523 local terms energy: -556.619741 where: bonds (distance) C4'-P energy: -112.021 bonds (distance) P-C4' energy: -122.957 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -72.497 tors. eta vs tors. theta energy: -114.681 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1473.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.298203 (E_RNA) where: Base-Base interactions energy: -964.857 where: short stacking energy: -418.882 Base-Backbone interact. energy: 7.188 local terms energy: -531.630019 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -127.931 flat angles C4'-P-C4' energy: -125.107 flat angles P-C4'-P energy: -67.889 tors. eta vs tors. theta energy: -95.135 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1260.389779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.389779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.773926 (E_RNA) where: Base-Base interactions energy: -819.525 where: short stacking energy: -341.604 Base-Backbone interact. energy: -6.191 local terms energy: -452.058536 where: bonds (distance) C4'-P energy: -98.091 bonds (distance) P-C4' energy: -130.816 flat angles C4'-P-C4' energy: -78.610 flat angles P-C4'-P energy: -79.503 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 17.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1248.655916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.655916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.765732 (E_RNA) where: Base-Base interactions energy: -822.751 where: short stacking energy: -323.439 Base-Backbone interact. energy: 3.285 local terms energy: -443.299827 where: bonds (distance) C4'-P energy: -93.842 bonds (distance) P-C4' energy: -114.096 flat angles C4'-P-C4' energy: -93.418 flat angles P-C4'-P energy: -76.619 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 14.110 (S_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: 135 Temperature: 0.900000 Total energy: -2316.463817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.463817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.083503 (E_RNA) where: Base-Base interactions energy: -1574.832 where: short stacking energy: -660.326 Base-Backbone interact. energy: -5.061 local terms energy: -738.190136 where: bonds (distance) C4'-P energy: -141.102 bonds (distance) P-C4' energy: -146.253 flat angles C4'-P-C4' energy: -159.808 flat angles P-C4'-P energy: -108.763 tors. eta vs tors. theta energy: -182.264 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2194.496065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.496065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.572835 (E_RNA) where: Base-Base interactions energy: -1470.610 where: short stacking energy: -628.358 Base-Backbone interact. energy: -4.753 local terms energy: -721.209844 where: bonds (distance) C4'-P energy: -138.043 bonds (distance) P-C4' energy: -143.146 flat angles C4'-P-C4' energy: -150.121 flat angles P-C4'-P energy: -95.975 tors. eta vs tors. theta energy: -193.924 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2059.507444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.507444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.927190 (E_RNA) where: Base-Base interactions energy: -1381.109 where: short stacking energy: -606.680 Base-Backbone interact. energy: -1.461 local terms energy: -682.356482 where: bonds (distance) C4'-P energy: -123.833 bonds (distance) P-C4' energy: -132.774 flat angles C4'-P-C4' energy: -155.370 flat angles P-C4'-P energy: -94.412 tors. eta vs tors. theta energy: -175.968 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1957.617044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.617044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.723240 (E_RNA) where: Base-Base interactions energy: -1308.030 where: short stacking energy: -582.774 Base-Backbone interact. energy: -0.028 local terms energy: -654.665293 where: bonds (distance) C4'-P energy: -135.978 bonds (distance) P-C4' energy: -133.564 flat angles C4'-P-C4' energy: -135.557 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -158.205 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1851.998412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.112826 (E_RNA) where: Base-Base interactions energy: -1237.042 where: short stacking energy: -536.114 Base-Backbone interact. energy: 2.468 local terms energy: -631.538580 where: bonds (distance) C4'-P energy: -121.060 bonds (distance) P-C4' energy: -131.010 flat angles C4'-P-C4' energy: -141.651 flat angles P-C4'-P energy: -93.694 tors. eta vs tors. theta energy: -144.124 Dist. restrs. and SS energy: 14.114 (S_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: 135 Temperature: 1.150000 Total energy: -1677.926402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.926402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.741209 (E_RNA) where: Base-Base interactions energy: -1102.347 where: short stacking energy: -501.826 Base-Backbone interact. energy: -0.265 local terms energy: -586.129290 where: bonds (distance) C4'-P energy: -118.629 bonds (distance) P-C4' energy: -113.486 flat angles C4'-P-C4' energy: -129.612 flat angles P-C4'-P energy: -81.460 tors. eta vs tors. theta energy: -142.942 Dist. restrs. and SS energy: 10.815 (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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1566.520160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.520160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.946262 (E_RNA) where: Base-Base interactions energy: -994.635 where: short stacking energy: -446.886 Base-Backbone interact. energy: 3.640 local terms energy: -579.951882 where: bonds (distance) C4'-P energy: -124.327 bonds (distance) P-C4' energy: -133.799 flat angles C4'-P-C4' energy: -126.977 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -100.058 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1535.046122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.046122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.662484 (E_RNA) where: Base-Base interactions energy: -1016.013 where: short stacking energy: -457.282 Base-Backbone interact. energy: 0.666 local terms energy: -526.315393 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -105.183 flat angles C4'-P-C4' energy: -120.499 flat angles P-C4'-P energy: -71.476 tors. eta vs tors. theta energy: -118.964 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1260.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.498469 (E_RNA) where: Base-Base interactions energy: -805.310 where: short stacking energy: -338.956 Base-Backbone interact. energy: 1.463 local terms energy: -475.651782 where: bonds (distance) C4'-P energy: -105.426 bonds (distance) P-C4' energy: -108.573 flat angles C4'-P-C4' energy: -124.241 flat angles P-C4'-P energy: -65.646 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 19.330 (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: 135 Temperature: 1.350000 Total energy: -1173.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.317377 (E_RNA) where: Base-Base interactions energy: -747.688 where: short stacking energy: -325.376 Base-Backbone interact. energy: -0.121 local terms energy: -449.508546 where: bonds (distance) C4'-P energy: -107.220 bonds (distance) P-C4' energy: -117.204 flat angles C4'-P-C4' energy: -119.070 flat angles P-C4'-P energy: -71.561 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 23.914 (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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2321.957985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.957985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.557747 (E_RNA) where: Base-Base interactions energy: -1575.018 where: short stacking energy: -662.516 Base-Backbone interact. energy: -3.877 local terms energy: -744.662910 where: bonds (distance) C4'-P energy: -144.180 bonds (distance) P-C4' energy: -147.861 flat angles C4'-P-C4' energy: -144.787 flat angles P-C4'-P energy: -103.831 tors. eta vs tors. theta energy: -204.004 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2210.712010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.712010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.221310 (E_RNA) where: Base-Base interactions energy: -1508.431 where: short stacking energy: -669.023 Base-Backbone interact. energy: -2.380 local terms energy: -702.410377 where: bonds (distance) C4'-P energy: -134.728 bonds (distance) P-C4' energy: -118.568 flat angles C4'-P-C4' energy: -149.300 flat angles P-C4'-P energy: -107.405 tors. eta vs tors. theta energy: -192.410 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2084.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.209848 (E_RNA) where: Base-Base interactions energy: -1386.158 where: short stacking energy: -648.598 Base-Backbone interact. energy: -2.746 local terms energy: -702.305599 where: bonds (distance) C4'-P energy: -132.687 bonds (distance) P-C4' energy: -123.418 flat angles C4'-P-C4' energy: -150.863 flat angles P-C4'-P energy: -106.284 tors. eta vs tors. theta energy: -189.054 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1951.346558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.346558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.813777 (E_RNA) where: Base-Base interactions energy: -1295.657 where: short stacking energy: -587.271 Base-Backbone interact. energy: -2.574 local terms energy: -658.583408 where: bonds (distance) C4'-P energy: -119.940 bonds (distance) P-C4' energy: -118.691 flat angles C4'-P-C4' energy: -151.841 flat angles P-C4'-P energy: -94.310 tors. eta vs tors. theta energy: -173.800 Dist. restrs. and SS energy: 5.467 (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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1839.207750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.207750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.140615 (E_RNA) where: Base-Base interactions energy: -1234.910 where: short stacking energy: -530.880 Base-Backbone interact. energy: -4.808 local terms energy: -612.423203 where: bonds (distance) C4'-P energy: -125.676 bonds (distance) P-C4' energy: -125.239 flat angles C4'-P-C4' energy: -130.884 flat angles P-C4'-P energy: -87.635 tors. eta vs tors. theta energy: -142.989 Dist. restrs. and SS energy: 12.933 (S_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: 136 Temperature: 1.150000 Total energy: -1652.381072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.381072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.263272 (E_RNA) where: Base-Base interactions energy: -1088.710 where: short stacking energy: -496.804 Base-Backbone interact. energy: 2.173 local terms energy: -573.726137 where: bonds (distance) C4'-P energy: -102.962 bonds (distance) P-C4' energy: -120.035 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -87.667 tors. eta vs tors. theta energy: -136.748 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1610.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.912137 (E_RNA) where: Base-Base interactions energy: -1035.195 where: short stacking energy: -439.572 Base-Backbone interact. energy: -1.539 local terms energy: -579.178057 where: bonds (distance) C4'-P energy: -120.556 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -127.059 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -117.206 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1520.194950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.194950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.821524 (E_RNA) where: Base-Base interactions energy: -996.428 where: short stacking energy: -430.257 Base-Backbone interact. energy: 0.809 local terms energy: -526.202287 where: bonds (distance) C4'-P energy: -114.757 bonds (distance) P-C4' energy: -98.914 flat angles C4'-P-C4' energy: -128.700 flat angles P-C4'-P energy: -66.598 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1248.515913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.624734 (E_RNA) where: Base-Base interactions energy: -819.126 where: short stacking energy: -334.145 Base-Backbone interact. energy: 5.422 local terms energy: -453.920210 where: bonds (distance) C4'-P energy: -101.952 bonds (distance) P-C4' energy: -126.795 flat angles C4'-P-C4' energy: -110.956 flat angles P-C4'-P energy: -57.057 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 19.109 (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: 136 Temperature: 1.350000 Total energy: -1173.017250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.017250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.816565 (E_RNA) where: Base-Base interactions energy: -770.489 where: short stacking energy: -321.021 Base-Backbone interact. energy: 3.949 local terms energy: -434.275838 where: bonds (distance) C4'-P energy: -92.956 bonds (distance) P-C4' energy: -112.617 flat angles C4'-P-C4' energy: -104.785 flat angles P-C4'-P energy: -58.610 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 27.799 (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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2323.663756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.663756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.453325 (E_RNA) where: Base-Base interactions energy: -1544.366 where: short stacking energy: -655.679 Base-Backbone interact. energy: -6.720 local terms energy: -774.366492 where: bonds (distance) C4'-P energy: -135.887 bonds (distance) P-C4' energy: -136.950 flat angles C4'-P-C4' energy: -168.378 flat angles P-C4'-P energy: -125.448 tors. eta vs tors. theta energy: -207.704 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2234.321894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.321894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.141540 (E_RNA) where: Base-Base interactions energy: -1489.894 where: short stacking energy: -668.714 Base-Backbone interact. energy: -3.917 local terms energy: -742.330970 where: bonds (distance) C4'-P energy: -136.498 bonds (distance) P-C4' energy: -137.299 flat angles C4'-P-C4' energy: -160.599 flat angles P-C4'-P energy: -96.396 tors. eta vs tors. theta energy: -211.539 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2050.725859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.725859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.236863 (E_RNA) where: Base-Base interactions energy: -1365.306 where: short stacking energy: -627.228 Base-Backbone interact. energy: -4.178 local terms energy: -686.753254 where: bonds (distance) C4'-P energy: -101.088 bonds (distance) P-C4' energy: -135.978 flat angles C4'-P-C4' energy: -156.199 flat angles P-C4'-P energy: -99.158 tors. eta vs tors. theta energy: -194.330 Dist. restrs. and SS energy: 5.511 (S_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: 137 Temperature: 1.050000 Total energy: -1925.686530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.686530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.275008 (E_RNA) where: Base-Base interactions energy: -1276.548 where: short stacking energy: -543.955 Base-Backbone interact. energy: -4.584 local terms energy: -658.143092 where: bonds (distance) C4'-P energy: -130.673 bonds (distance) P-C4' energy: -127.363 flat angles C4'-P-C4' energy: -143.945 flat angles P-C4'-P energy: -95.058 tors. eta vs tors. theta energy: -161.104 Dist. restrs. and SS energy: 13.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1951.345020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.345020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.730255 (E_RNA) where: Base-Base interactions energy: -1285.930 where: short stacking energy: -556.344 Base-Backbone interact. energy: -1.349 local terms energy: -669.451778 where: bonds (distance) C4'-P energy: -115.792 bonds (distance) P-C4' energy: -132.151 flat angles C4'-P-C4' energy: -140.900 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -182.997 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1670.648556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.916094 (E_RNA) where: Base-Base interactions energy: -1090.806 where: short stacking energy: -468.368 Base-Backbone interact. energy: -2.206 local terms energy: -582.904138 where: bonds (distance) C4'-P energy: -104.892 bonds (distance) P-C4' energy: -122.175 flat angles C4'-P-C4' energy: -141.353 flat angles P-C4'-P energy: -101.487 tors. eta vs tors. theta energy: -112.997 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1584.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.245094 (E_RNA) where: Base-Base interactions energy: -1026.394 where: short stacking energy: -475.775 Base-Backbone interact. energy: 0.859 local terms energy: -566.710449 where: bonds (distance) C4'-P energy: -109.331 bonds (distance) P-C4' energy: -113.251 flat angles C4'-P-C4' energy: -136.272 flat angles P-C4'-P energy: -75.681 tors. eta vs tors. theta energy: -132.177 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1490.746313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.746313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.784470 (E_RNA) where: Base-Base interactions energy: -966.950 where: short stacking energy: -422.727 Base-Backbone interact. energy: -2.336 local terms energy: -526.498581 where: bonds (distance) C4'-P energy: -124.316 bonds (distance) P-C4' energy: -109.410 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -81.015 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1315.287483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.287483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.827108 (E_RNA) where: Base-Base interactions energy: -848.201 where: short stacking energy: -343.995 Base-Backbone interact. energy: 2.541 local terms energy: -482.167370 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -126.082 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -73.030 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 12.540 (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: 137 Temperature: 1.350000 Total energy: -1222.464914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.464914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.447350 (E_RNA) where: Base-Base interactions energy: -771.089 where: short stacking energy: -343.082 Base-Backbone interact. energy: 3.125 local terms energy: -469.482919 where: bonds (distance) C4'-P energy: -101.596 bonds (distance) P-C4' energy: -118.989 flat angles C4'-P-C4' energy: -101.739 flat angles P-C4'-P energy: -69.770 tors. eta vs tors. theta energy: -77.390 Dist. restrs. and SS energy: 14.982 (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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2327.079523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.079523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.925716 (E_RNA) where: Base-Base interactions energy: -1582.391 where: short stacking energy: -675.915 Base-Backbone interact. energy: -4.271 local terms energy: -741.263583 where: bonds (distance) C4'-P energy: -145.544 bonds (distance) P-C4' energy: -144.591 flat angles C4'-P-C4' energy: -153.472 flat angles P-C4'-P energy: -94.446 tors. eta vs tors. theta energy: -203.210 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2189.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.169237 (E_RNA) where: Base-Base interactions energy: -1476.065 where: short stacking energy: -646.904 Base-Backbone interact. energy: -3.335 local terms energy: -717.768936 where: bonds (distance) C4'-P energy: -151.142 bonds (distance) P-C4' energy: -123.270 flat angles C4'-P-C4' energy: -146.875 flat angles P-C4'-P energy: -89.297 tors. eta vs tors. theta energy: -207.185 Dist. restrs. and SS energy: 7.656 (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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2087.691812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.691812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.439061 (E_RNA) where: Base-Base interactions energy: -1408.112 where: short stacking energy: -610.279 Base-Backbone interact. energy: -4.151 local terms energy: -681.176343 where: bonds (distance) C4'-P energy: -126.016 bonds (distance) P-C4' energy: -141.295 flat angles C4'-P-C4' energy: -145.695 flat angles P-C4'-P energy: -96.237 tors. eta vs tors. theta energy: -171.933 Dist. restrs. and SS energy: 5.747 (S_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: 138 Temperature: 1.050000 Total energy: -1944.966831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.966831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.136130 (E_RNA) where: Base-Base interactions energy: -1328.479 where: short stacking energy: -559.491 Base-Backbone interact. energy: -3.338 local terms energy: -627.319859 where: bonds (distance) C4'-P energy: -120.980 bonds (distance) P-C4' energy: -116.504 flat angles C4'-P-C4' energy: -146.522 flat angles P-C4'-P energy: -88.635 tors. eta vs tors. theta energy: -154.679 Dist. restrs. and SS energy: 14.169 (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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1964.461107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.461107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.041929 (E_RNA) where: Base-Base interactions energy: -1292.847 where: short stacking energy: -588.257 Base-Backbone interact. energy: -1.503 local terms energy: -677.691102 where: bonds (distance) C4'-P energy: -143.423 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -150.244 flat angles P-C4'-P energy: -80.368 tors. eta vs tors. theta energy: -188.515 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1652.882452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.882452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.918976 (E_RNA) where: Base-Base interactions energy: -1076.645 where: short stacking energy: -471.725 Base-Backbone interact. energy: 2.360 local terms energy: -585.634190 where: bonds (distance) C4'-P energy: -133.499 bonds (distance) P-C4' energy: -119.332 flat angles C4'-P-C4' energy: -123.747 flat angles P-C4'-P energy: -79.592 tors. eta vs tors. theta energy: -129.463 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1601.298683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.298683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.643262 (E_RNA) where: Base-Base interactions energy: -1016.188 where: short stacking energy: -445.816 Base-Backbone interact. energy: -2.283 local terms energy: -590.172612 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -137.704 flat angles C4'-P-C4' energy: -145.386 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -120.048 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1538.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.080240 (E_RNA) where: Base-Base interactions energy: -1002.772 where: short stacking energy: -439.735 Base-Backbone interact. energy: -0.838 local terms energy: -546.469959 where: bonds (distance) C4'-P energy: -112.563 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -124.797 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1276.055289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.055289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.638311 (E_RNA) where: Base-Base interactions energy: -866.911 where: short stacking energy: -366.331 Base-Backbone interact. energy: -0.908 local terms energy: -426.819419 where: bonds (distance) C4'-P energy: -87.886 bonds (distance) P-C4' energy: -119.135 flat angles C4'-P-C4' energy: -102.622 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 18.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1185.898429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.898429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.620620 (E_RNA) where: Base-Base interactions energy: -762.109 where: short stacking energy: -320.311 Base-Backbone interact. energy: -4.594 local terms energy: -442.917265 where: bonds (distance) C4'-P energy: -106.997 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -109.612 flat angles P-C4'-P energy: -73.031 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 23.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2334.681737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.681737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.344126 (E_RNA) where: Base-Base interactions energy: -1597.673 where: short stacking energy: -679.552 Base-Backbone interact. energy: -0.244 local terms energy: -738.426919 where: bonds (distance) C4'-P energy: -126.698 bonds (distance) P-C4' energy: -146.964 flat angles C4'-P-C4' energy: -159.539 flat angles P-C4'-P energy: -96.494 tors. eta vs tors. theta energy: -208.732 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2241.622492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.622492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.178132 (E_RNA) where: Base-Base interactions energy: -1529.157 where: short stacking energy: -666.154 Base-Backbone interact. energy: -3.063 local terms energy: -711.958413 where: bonds (distance) C4'-P energy: -124.464 bonds (distance) P-C4' energy: -127.056 flat angles C4'-P-C4' energy: -157.253 flat angles P-C4'-P energy: -101.731 tors. eta vs tors. theta energy: -201.455 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2122.382109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.382109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.830808 (E_RNA) where: Base-Base interactions energy: -1418.088 where: short stacking energy: -643.211 Base-Backbone interact. energy: -2.581 local terms energy: -706.162443 where: bonds (distance) C4'-P energy: -129.415 bonds (distance) P-C4' energy: -135.140 flat angles C4'-P-C4' energy: -154.678 flat angles P-C4'-P energy: -89.501 tors. eta vs tors. theta energy: -197.430 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1948.211963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.211963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.967251 (E_RNA) where: Base-Base interactions energy: -1294.393 where: short stacking energy: -570.455 Base-Backbone interact. energy: -3.883 local terms energy: -660.691273 where: bonds (distance) C4'-P energy: -136.965 bonds (distance) P-C4' energy: -117.597 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -90.188 tors. eta vs tors. theta energy: -178.041 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1883.610249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.610249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.274686 (E_RNA) where: Base-Base interactions energy: -1280.007 where: short stacking energy: -562.630 Base-Backbone interact. energy: 0.187 local terms energy: -615.454578 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -128.272 flat angles C4'-P-C4' energy: -142.125 flat angles P-C4'-P energy: -81.531 tors. eta vs tors. theta energy: -153.118 Dist. restrs. and SS energy: 11.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1685.866480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.866480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.762470 (E_RNA) where: Base-Base interactions energy: -1127.783 where: short stacking energy: -472.825 Base-Backbone interact. energy: -1.003 local terms energy: -564.977234 where: bonds (distance) C4'-P energy: -115.476 bonds (distance) P-C4' energy: -130.277 flat angles C4'-P-C4' energy: -121.450 flat angles P-C4'-P energy: -74.643 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1598.141968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.141968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.531834 (E_RNA) where: Base-Base interactions energy: -1038.781 where: short stacking energy: -462.301 Base-Backbone interact. energy: -1.972 local terms energy: -564.779145 where: bonds (distance) C4'-P energy: -110.471 bonds (distance) P-C4' energy: -125.873 flat angles C4'-P-C4' energy: -135.065 flat angles P-C4'-P energy: -73.325 tors. eta vs tors. theta energy: -120.045 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1527.790493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.790493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.090677 (E_RNA) where: Base-Base interactions energy: -987.521 where: short stacking energy: -426.864 Base-Backbone interact. energy: 2.043 local terms energy: -550.612446 where: bonds (distance) C4'-P energy: -104.099 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -130.323 flat angles P-C4'-P energy: -95.114 tors. eta vs tors. theta energy: -109.666 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1326.786419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.242174 (E_RNA) where: Base-Base interactions energy: -854.246 where: short stacking energy: -362.790 Base-Backbone interact. energy: -0.757 local terms energy: -490.240055 where: bonds (distance) C4'-P energy: -101.619 bonds (distance) P-C4' energy: -124.177 flat angles C4'-P-C4' energy: -121.033 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -82.080 Dist. restrs. and SS energy: 18.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1216.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.896787 (E_RNA) where: Base-Base interactions energy: -769.660 where: short stacking energy: -324.563 Base-Backbone interact. energy: -0.999 local terms energy: -463.237990 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -124.048 flat angles C4'-P-C4' energy: -111.425 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 17.273 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2342.601898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.601898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.497205 (E_RNA) where: Base-Base interactions energy: -1586.429 where: short stacking energy: -690.163 Base-Backbone interact. energy: -7.382 local terms energy: -749.686314 where: bonds (distance) C4'-P energy: -129.389 bonds (distance) P-C4' energy: -140.506 flat angles C4'-P-C4' energy: -156.648 flat angles P-C4'-P energy: -112.112 tors. eta vs tors. theta energy: -211.030 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2252.405485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.405485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.846960 (E_RNA) where: Base-Base interactions energy: -1511.403 where: short stacking energy: -669.900 Base-Backbone interact. energy: 1.033 local terms energy: -743.477405 where: bonds (distance) C4'-P energy: -134.305 bonds (distance) P-C4' energy: -143.535 flat angles C4'-P-C4' energy: -159.623 flat angles P-C4'-P energy: -105.934 tors. eta vs tors. theta energy: -200.080 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2077.545329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.545329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.942753 (E_RNA) where: Base-Base interactions energy: -1416.803 where: short stacking energy: -590.710 Base-Backbone interact. energy: -2.589 local terms energy: -662.550322 where: bonds (distance) C4'-P energy: -120.017 bonds (distance) P-C4' energy: -136.179 flat angles C4'-P-C4' energy: -137.381 flat angles P-C4'-P energy: -99.992 tors. eta vs tors. theta energy: -168.981 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1929.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.670256 (E_RNA) where: Base-Base interactions energy: -1279.558 where: short stacking energy: -575.253 Base-Backbone interact. energy: -1.822 local terms energy: -660.289984 where: bonds (distance) C4'-P energy: -122.897 bonds (distance) P-C4' energy: -124.001 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -91.753 tors. eta vs tors. theta energy: -181.991 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1845.443114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.443114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.225852 (E_RNA) where: Base-Base interactions energy: -1243.539 where: short stacking energy: -506.462 Base-Backbone interact. energy: -1.339 local terms energy: -613.347737 where: bonds (distance) C4'-P energy: -124.726 bonds (distance) P-C4' energy: -107.456 flat angles C4'-P-C4' energy: -138.546 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -153.079 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1731.502270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.502270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.366106 (E_RNA) where: Base-Base interactions energy: -1147.524 where: short stacking energy: -508.343 Base-Backbone interact. energy: -0.080 local terms energy: -595.762502 where: bonds (distance) C4'-P energy: -111.635 bonds (distance) P-C4' energy: -116.494 flat angles C4'-P-C4' energy: -145.311 flat angles P-C4'-P energy: -79.927 tors. eta vs tors. theta energy: -142.396 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1576.425702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.425702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.056871 (E_RNA) where: Base-Base interactions energy: -1007.454 where: short stacking energy: -423.416 Base-Backbone interact. energy: 3.168 local terms energy: -583.770889 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -136.212 flat angles C4'-P-C4' energy: -132.208 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -119.920 Dist. restrs. and SS energy: 11.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1505.346722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.346722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.408195 (E_RNA) where: Base-Base interactions energy: -987.377 where: short stacking energy: -407.553 Base-Backbone interact. energy: 2.375 local terms energy: -532.406395 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -126.477 flat angles C4'-P-C4' energy: -115.421 flat angles P-C4'-P energy: -81.804 tors. eta vs tors. theta energy: -102.646 Dist. restrs. and SS energy: 12.061 (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: 140 Temperature: 1.300000 Total energy: -1271.573480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.573480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.050373 (E_RNA) where: Base-Base interactions energy: -796.042 where: short stacking energy: -356.338 Base-Backbone interact. energy: 0.032 local terms energy: -492.040106 where: bonds (distance) C4'-P energy: -101.352 bonds (distance) P-C4' energy: -107.215 flat angles C4'-P-C4' energy: -117.459 flat angles P-C4'-P energy: -72.162 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1180.219259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.219259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.144086 (E_RNA) where: Base-Base interactions energy: -744.215 where: short stacking energy: -325.484 Base-Backbone interact. energy: 3.913 local terms energy: -458.841734 where: bonds (distance) C4'-P energy: -113.050 bonds (distance) P-C4' energy: -125.340 flat angles C4'-P-C4' energy: -101.457 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 18.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2298.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.131061 (E_RNA) where: Base-Base interactions energy: -1557.961 where: short stacking energy: -683.441 Base-Backbone interact. energy: 0.331 local terms energy: -741.500546 where: bonds (distance) C4'-P energy: -135.817 bonds (distance) P-C4' energy: -140.295 flat angles C4'-P-C4' energy: -148.255 flat angles P-C4'-P energy: -107.513 tors. eta vs tors. theta energy: -209.620 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2235.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.627130 (E_RNA) where: Base-Base interactions energy: -1510.834 where: short stacking energy: -661.460 Base-Backbone interact. energy: -3.253 local terms energy: -722.539422 where: bonds (distance) C4'-P energy: -136.727 bonds (distance) P-C4' energy: -143.443 flat angles C4'-P-C4' energy: -144.599 flat angles P-C4'-P energy: -96.646 tors. eta vs tors. theta energy: -201.124 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2029.702468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.702468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.072057 (E_RNA) where: Base-Base interactions energy: -1347.326 where: short stacking energy: -592.570 Base-Backbone interact. energy: -0.927 local terms energy: -684.819193 where: bonds (distance) C4'-P energy: -141.794 bonds (distance) P-C4' energy: -140.490 flat angles C4'-P-C4' energy: -131.623 flat angles P-C4'-P energy: -106.123 tors. eta vs tors. theta energy: -164.789 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1960.567779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.567779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.448399 (E_RNA) where: Base-Base interactions energy: -1309.724 where: short stacking energy: -568.505 Base-Backbone interact. energy: -1.395 local terms energy: -659.330078 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -132.316 flat angles C4'-P-C4' energy: -141.106 flat angles P-C4'-P energy: -97.144 tors. eta vs tors. theta energy: -168.211 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1855.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.960281 (E_RNA) where: Base-Base interactions energy: -1250.757 where: short stacking energy: -551.377 Base-Backbone interact. energy: -1.821 local terms energy: -614.382332 where: bonds (distance) C4'-P energy: -123.671 bonds (distance) P-C4' energy: -125.182 flat angles C4'-P-C4' energy: -145.031 flat angles P-C4'-P energy: -74.549 tors. eta vs tors. theta energy: -145.949 Dist. restrs. and SS energy: 11.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1655.042245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.777181 (E_RNA) where: Base-Base interactions energy: -1083.218 where: short stacking energy: -489.307 Base-Backbone interact. energy: 0.937 local terms energy: -586.496683 where: bonds (distance) C4'-P energy: -135.287 bonds (distance) P-C4' energy: -99.360 flat angles C4'-P-C4' energy: -136.195 flat angles P-C4'-P energy: -79.268 tors. eta vs tors. theta energy: -136.387 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1571.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.845767 (E_RNA) where: Base-Base interactions energy: -1009.119 where: short stacking energy: -447.003 Base-Backbone interact. energy: -1.382 local terms energy: -574.344405 where: bonds (distance) C4'-P energy: -132.214 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -127.124 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -117.542 Dist. restrs. and SS energy: 12.965 (S_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: 141 Temperature: 1.250000 Total energy: -1475.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.753007 (E_RNA) where: Base-Base interactions energy: -950.446 where: short stacking energy: -401.109 Base-Backbone interact. energy: -2.198 local terms energy: -530.108512 where: bonds (distance) C4'-P energy: -119.638 bonds (distance) P-C4' energy: -113.730 flat angles C4'-P-C4' energy: -117.145 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -120.683 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1344.432163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.432163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.715064 (E_RNA) where: Base-Base interactions energy: -883.426 where: short stacking energy: -375.220 Base-Backbone interact. energy: -0.169 local terms energy: -474.120681 where: bonds (distance) C4'-P energy: -111.721 bonds (distance) P-C4' energy: -95.014 flat angles C4'-P-C4' energy: -116.313 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -84.223 Dist. restrs. and SS energy: 13.283 (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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1117.324110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.324110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.371965 (E_RNA) where: Base-Base interactions energy: -708.938 where: short stacking energy: -281.387 Base-Backbone interact. energy: 2.495 local terms energy: -421.928795 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -121.279 flat angles P-C4'-P energy: -67.337 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2327.430275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.430275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.720204 (E_RNA) where: Base-Base interactions energy: -1575.797 where: short stacking energy: -691.363 Base-Backbone interact. energy: -2.974 local terms energy: -751.949492 where: bonds (distance) C4'-P energy: -138.532 bonds (distance) P-C4' energy: -146.798 flat angles C4'-P-C4' energy: -150.309 flat angles P-C4'-P energy: -100.149 tors. eta vs tors. theta energy: -216.162 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2198.584124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.584124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.637924 (E_RNA) where: Base-Base interactions energy: -1490.100 where: short stacking energy: -636.605 Base-Backbone interact. energy: -0.677 local terms energy: -709.860746 where: bonds (distance) C4'-P energy: -129.604 bonds (distance) P-C4' energy: -148.683 flat angles C4'-P-C4' energy: -143.960 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -182.938 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2055.062943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.062943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.722371 (E_RNA) where: Base-Base interactions energy: -1358.532 where: short stacking energy: -590.546 Base-Backbone interact. energy: -2.022 local terms energy: -698.168277 where: bonds (distance) C4'-P energy: -143.459 bonds (distance) P-C4' energy: -149.256 flat angles C4'-P-C4' energy: -146.130 flat angles P-C4'-P energy: -86.257 tors. eta vs tors. theta energy: -173.067 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1961.458855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.458855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.116136 (E_RNA) where: Base-Base interactions energy: -1309.478 where: short stacking energy: -588.859 Base-Backbone interact. energy: -3.684 local terms energy: -656.954394 where: bonds (distance) C4'-P energy: -137.337 bonds (distance) P-C4' energy: -115.183 flat angles C4'-P-C4' energy: -125.747 flat angles P-C4'-P energy: -99.095 tors. eta vs tors. theta energy: -179.592 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1826.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.469136 (E_RNA) where: Base-Base interactions energy: -1220.406 where: short stacking energy: -511.794 Base-Backbone interact. energy: 0.947 local terms energy: -618.009616 where: bonds (distance) C4'-P energy: -141.030 bonds (distance) P-C4' energy: -112.657 flat angles C4'-P-C4' energy: -138.904 flat angles P-C4'-P energy: -85.394 tors. eta vs tors. theta energy: -140.025 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1687.847310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.847310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.154084 (E_RNA) where: Base-Base interactions energy: -1107.382 where: short stacking energy: -484.662 Base-Backbone interact. energy: -1.752 local terms energy: -596.019503 where: bonds (distance) C4'-P energy: -116.935 bonds (distance) P-C4' energy: -118.043 flat angles C4'-P-C4' energy: -138.335 flat angles P-C4'-P energy: -95.276 tors. eta vs tors. theta energy: -127.430 Dist. restrs. and SS energy: 17.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1620.748723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.748723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.229748 (E_RNA) where: Base-Base interactions energy: -1036.796 where: short stacking energy: -433.168 Base-Backbone interact. energy: -2.337 local terms energy: -590.096829 where: bonds (distance) C4'-P energy: -120.549 bonds (distance) P-C4' energy: -129.580 flat angles C4'-P-C4' energy: -124.059 flat angles P-C4'-P energy: -80.199 tors. eta vs tors. theta energy: -135.710 Dist. restrs. and SS energy: 8.481 (S_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: 142 Temperature: 1.250000 Total energy: -1506.080475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.080475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.346922 (E_RNA) where: Base-Base interactions energy: -960.393 where: short stacking energy: -425.524 Base-Backbone interact. energy: 1.322 local terms energy: -554.275724 where: bonds (distance) C4'-P energy: -116.063 bonds (distance) P-C4' energy: -124.461 flat angles C4'-P-C4' energy: -119.190 flat angles P-C4'-P energy: -89.857 tors. eta vs tors. theta energy: -104.705 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1322.939974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.939974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.447341 (E_RNA) where: Base-Base interactions energy: -845.675 where: short stacking energy: -332.243 Base-Backbone interact. energy: -1.468 local terms energy: -488.304486 where: bonds (distance) C4'-P energy: -117.955 bonds (distance) P-C4' energy: -110.009 flat angles C4'-P-C4' energy: -111.756 flat angles P-C4'-P energy: -57.199 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1172.216188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.216188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.605091 (E_RNA) where: Base-Base interactions energy: -736.736 where: short stacking energy: -302.865 Base-Backbone interact. energy: -1.381 local terms energy: -453.488215 where: bonds (distance) C4'-P energy: -109.856 bonds (distance) P-C4' energy: -111.417 flat angles C4'-P-C4' energy: -113.381 flat angles P-C4'-P energy: -70.328 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 19.389 (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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2330.939602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.939602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.251082 (E_RNA) where: Base-Base interactions energy: -1609.560 where: short stacking energy: -695.718 Base-Backbone interact. energy: 0.470 local terms energy: -725.161579 where: bonds (distance) C4'-P energy: -132.888 bonds (distance) P-C4' energy: -136.598 flat angles C4'-P-C4' energy: -143.405 flat angles P-C4'-P energy: -111.065 tors. eta vs tors. theta energy: -201.206 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2215.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.568166 (E_RNA) where: Base-Base interactions energy: -1470.233 where: short stacking energy: -664.982 Base-Backbone interact. energy: -6.754 local terms energy: -741.580845 where: bonds (distance) C4'-P energy: -138.443 bonds (distance) P-C4' energy: -136.815 flat angles C4'-P-C4' energy: -150.410 flat angles P-C4'-P energy: -117.810 tors. eta vs tors. theta energy: -198.103 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2030.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.644165 (E_RNA) where: Base-Base interactions energy: -1376.116 where: short stacking energy: -570.381 Base-Backbone interact. energy: -4.008 local terms energy: -653.520540 where: bonds (distance) C4'-P energy: -122.318 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -141.060 flat angles P-C4'-P energy: -94.768 tors. eta vs tors. theta energy: -163.687 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1971.364310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.364310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.141864 (E_RNA) where: Base-Base interactions energy: -1306.391 where: short stacking energy: -582.058 Base-Backbone interact. energy: -3.663 local terms energy: -673.088242 where: bonds (distance) C4'-P energy: -132.741 bonds (distance) P-C4' energy: -146.087 flat angles C4'-P-C4' energy: -146.086 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -177.764 Dist. restrs. and SS energy: 11.778 (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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1763.905813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.905813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.330370 (E_RNA) where: Base-Base interactions energy: -1170.302 where: short stacking energy: -490.182 Base-Backbone interact. energy: -5.003 local terms energy: -605.025371 where: bonds (distance) C4'-P energy: -128.672 bonds (distance) P-C4' energy: -123.967 flat angles C4'-P-C4' energy: -128.215 flat angles P-C4'-P energy: -94.949 tors. eta vs tors. theta energy: -129.222 Dist. restrs. and SS energy: 16.425 (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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1760.085050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.085050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.578686 (E_RNA) where: Base-Base interactions energy: -1187.369 where: short stacking energy: -505.989 Base-Backbone interact. energy: -1.765 local terms energy: -584.444821 where: bonds (distance) C4'-P energy: -115.998 bonds (distance) P-C4' energy: -119.626 flat angles C4'-P-C4' energy: -138.946 flat angles P-C4'-P energy: -75.285 tors. eta vs tors. theta energy: -134.590 Dist. restrs. and SS energy: 13.494 (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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1679.241794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.241794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.098929 (E_RNA) where: Base-Base interactions energy: -1093.309 where: short stacking energy: -493.688 Base-Backbone interact. energy: -3.375 local terms energy: -594.414976 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -144.076 flat angles P-C4'-P energy: -79.585 tors. eta vs tors. theta energy: -128.510 Dist. restrs. and SS energy: 11.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1528.772084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.059378 (E_RNA) where: Base-Base interactions energy: -989.001 where: short stacking energy: -415.873 Base-Backbone interact. energy: 1.487 local terms energy: -546.545337 where: bonds (distance) C4'-P energy: -123.381 bonds (distance) P-C4' energy: -125.410 flat angles C4'-P-C4' energy: -122.274 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -104.842 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1373.600494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.600494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.364267 (E_RNA) where: Base-Base interactions energy: -914.206 where: short stacking energy: -381.968 Base-Backbone interact. energy: -0.095 local terms energy: -467.063371 where: bonds (distance) C4'-P energy: -97.332 bonds (distance) P-C4' energy: -124.868 flat angles C4'-P-C4' energy: -101.766 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1237.094295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.094295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.739264 (E_RNA) where: Base-Base interactions energy: -825.904 where: short stacking energy: -328.141 Base-Backbone interact. energy: 4.310 local terms energy: -427.144749 where: bonds (distance) C4'-P energy: -86.575 bonds (distance) P-C4' energy: -124.182 flat angles C4'-P-C4' energy: -93.666 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2321.441337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.441337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.482971 (E_RNA) where: Base-Base interactions energy: -1588.136 where: short stacking energy: -665.122 Base-Backbone interact. energy: -0.351 local terms energy: -735.996052 where: bonds (distance) C4'-P energy: -131.505 bonds (distance) P-C4' energy: -137.841 flat angles C4'-P-C4' energy: -149.360 flat angles P-C4'-P energy: -110.229 tors. eta vs tors. theta energy: -207.061 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2260.853484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.436315 (E_RNA) where: Base-Base interactions energy: -1545.420 where: short stacking energy: -686.221 Base-Backbone interact. energy: -1.351 local terms energy: -716.665402 where: bonds (distance) C4'-P energy: -130.361 bonds (distance) P-C4' energy: -132.737 flat angles C4'-P-C4' energy: -158.628 flat angles P-C4'-P energy: -88.817 tors. eta vs tors. theta energy: -206.121 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2056.000957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.000957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.490123 (E_RNA) where: Base-Base interactions energy: -1365.433 where: short stacking energy: -606.460 Base-Backbone interact. energy: -5.040 local terms energy: -689.016875 where: bonds (distance) C4'-P energy: -131.700 bonds (distance) P-C4' energy: -137.327 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -107.617 tors. eta vs tors. theta energy: -169.762 Dist. restrs. and SS energy: 3.489 (S_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: -1997.339852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.339852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.579007 (E_RNA) where: Base-Base interactions energy: -1355.974 where: short stacking energy: -585.795 Base-Backbone interact. energy: -0.880 local terms energy: -649.725453 where: bonds (distance) C4'-P energy: -131.104 bonds (distance) P-C4' energy: -124.983 flat angles C4'-P-C4' energy: -131.635 flat angles P-C4'-P energy: -94.635 tors. eta vs tors. theta energy: -167.368 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1796.202481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.202481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.928915 (E_RNA) where: Base-Base interactions energy: -1211.481 where: short stacking energy: -493.237 Base-Backbone interact. energy: -3.805 local terms energy: -595.643643 where: bonds (distance) C4'-P energy: -117.397 bonds (distance) P-C4' energy: -140.945 flat angles C4'-P-C4' energy: -133.805 flat angles P-C4'-P energy: -86.859 tors. eta vs tors. theta energy: -116.637 Dist. restrs. and SS energy: 14.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1751.421275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.421275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.467369 (E_RNA) where: Base-Base interactions energy: -1176.540 where: short stacking energy: -495.862 Base-Backbone interact. energy: -1.087 local terms energy: -587.840629 where: bonds (distance) C4'-P energy: -123.795 bonds (distance) P-C4' energy: -123.226 flat angles C4'-P-C4' energy: -134.738 flat angles P-C4'-P energy: -79.789 tors. eta vs tors. theta energy: -126.292 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1594.779140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.779140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.609733 (E_RNA) where: Base-Base interactions energy: -1036.594 where: short stacking energy: -471.044 Base-Backbone interact. energy: 5.310 local terms energy: -572.326142 where: bonds (distance) C4'-P energy: -122.445 bonds (distance) P-C4' energy: -124.180 flat angles C4'-P-C4' energy: -127.917 flat angles P-C4'-P energy: -72.887 tors. eta vs tors. theta energy: -124.896 Dist. restrs. and SS energy: 8.831 (S_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: 144 Temperature: 1.250000 Total energy: -1513.082697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.082697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.132229 (E_RNA) where: Base-Base interactions energy: -983.404 where: short stacking energy: -435.025 Base-Backbone interact. energy: -3.011 local terms energy: -532.717495 where: bonds (distance) C4'-P energy: -116.265 bonds (distance) P-C4' energy: -103.835 flat angles C4'-P-C4' energy: -119.341 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -121.339 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1433.413683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.413683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.460736 (E_RNA) where: Base-Base interactions energy: -945.803 where: short stacking energy: -389.107 Base-Backbone interact. energy: -6.503 local terms energy: -488.154887 where: bonds (distance) C4'-P energy: -127.123 bonds (distance) P-C4' energy: -105.442 flat angles C4'-P-C4' energy: -106.532 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -93.177 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1212.093243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.093243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.485137 (E_RNA) where: Base-Base interactions energy: -787.156 where: short stacking energy: -325.049 Base-Backbone interact. energy: -3.597 local terms energy: -434.731925 where: bonds (distance) C4'-P energy: -103.660 bonds (distance) P-C4' energy: -107.507 flat angles C4'-P-C4' energy: -112.085 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2300.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.459613 (E_RNA) where: Base-Base interactions energy: -1569.125 where: short stacking energy: -671.540 Base-Backbone interact. energy: 1.708 local terms energy: -737.042993 where: bonds (distance) C4'-P energy: -114.714 bonds (distance) P-C4' energy: -151.910 flat angles C4'-P-C4' energy: -155.912 flat angles P-C4'-P energy: -114.984 tors. eta vs tors. theta energy: -199.523 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2199.026143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.695468 (E_RNA) where: Base-Base interactions energy: -1474.173 where: short stacking energy: -624.355 Base-Backbone interact. energy: -3.918 local terms energy: -722.604226 where: bonds (distance) C4'-P energy: -145.490 bonds (distance) P-C4' energy: -142.939 flat angles C4'-P-C4' energy: -155.554 flat angles P-C4'-P energy: -87.176 tors. eta vs tors. theta energy: -191.444 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2072.855055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.855055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.064510 (E_RNA) where: Base-Base interactions energy: -1393.380 where: short stacking energy: -612.688 Base-Backbone interact. energy: 0.760 local terms energy: -682.444238 where: bonds (distance) C4'-P energy: -131.101 bonds (distance) P-C4' energy: -142.998 flat angles C4'-P-C4' energy: -144.406 flat angles P-C4'-P energy: -83.233 tors. eta vs tors. theta energy: -180.706 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1989.635720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.635720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.868864 (E_RNA) where: Base-Base interactions energy: -1331.091 where: short stacking energy: -591.660 Base-Backbone interact. energy: 0.589 local terms energy: -663.367029 where: bonds (distance) C4'-P energy: -133.172 bonds (distance) P-C4' energy: -122.637 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -83.085 tors. eta vs tors. theta energy: -184.587 Dist. restrs. and SS energy: 4.233 (S_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: 145 Temperature: 1.100000 Total energy: -1774.134617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.134617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.400702 (E_RNA) where: Base-Base interactions energy: -1152.005 where: short stacking energy: -477.277 Base-Backbone interact. energy: -2.157 local terms energy: -633.238704 where: bonds (distance) C4'-P energy: -126.948 bonds (distance) P-C4' energy: -144.460 flat angles C4'-P-C4' energy: -138.552 flat angles P-C4'-P energy: -82.557 tors. eta vs tors. theta energy: -140.723 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1732.890227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.890227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.022615 (E_RNA) where: Base-Base interactions energy: -1161.932 where: short stacking energy: -477.888 Base-Backbone interact. energy: -4.813 local terms energy: -578.277788 where: bonds (distance) C4'-P energy: -124.152 bonds (distance) P-C4' energy: -106.574 flat angles C4'-P-C4' energy: -140.436 flat angles P-C4'-P energy: -81.046 tors. eta vs tors. theta energy: -126.070 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1649.936460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.936460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.828029 (E_RNA) where: Base-Base interactions energy: -1097.262 where: short stacking energy: -484.571 Base-Backbone interact. energy: -0.733 local terms energy: -560.832633 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -95.194 flat angles C4'-P-C4' energy: -122.089 flat angles P-C4'-P energy: -82.259 tors. eta vs tors. theta energy: -143.637 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1543.347493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.347493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.238965 (E_RNA) where: Base-Base interactions energy: -993.643 where: short stacking energy: -409.726 Base-Backbone interact. energy: 0.809 local terms energy: -559.404637 where: bonds (distance) C4'-P energy: -117.019 bonds (distance) P-C4' energy: -118.436 flat angles C4'-P-C4' energy: -118.487 flat angles P-C4'-P energy: -88.852 tors. eta vs tors. theta energy: -116.610 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1376.130517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.130517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.024870 (E_RNA) where: Base-Base interactions energy: -892.348 where: short stacking energy: -361.152 Base-Backbone interact. energy: -1.815 local terms energy: -496.861738 where: bonds (distance) C4'-P energy: -117.448 bonds (distance) P-C4' energy: -115.930 flat angles C4'-P-C4' energy: -111.877 flat angles P-C4'-P energy: -82.766 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. 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: -1202.535071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.535071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.673263 (E_RNA) where: Base-Base interactions energy: -798.478 where: short stacking energy: -322.204 Base-Backbone interact. energy: -2.076 local terms energy: -433.119347 where: bonds (distance) C4'-P energy: -96.467 bonds (distance) P-C4' energy: -124.794 flat angles C4'-P-C4' energy: -108.798 flat angles P-C4'-P energy: -54.558 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 31.138 (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: 146 Temperature: 0.900000 Total energy: -2337.517787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.517787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.189137 (E_RNA) where: Base-Base interactions energy: -1632.726 where: short stacking energy: -681.696 Base-Backbone interact. energy: -4.466 local terms energy: -703.997483 where: bonds (distance) C4'-P energy: -135.618 bonds (distance) P-C4' energy: -132.034 flat angles C4'-P-C4' energy: -133.872 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -205.216 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2262.341295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.341295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.458855 (E_RNA) where: Base-Base interactions energy: -1547.449 where: short stacking energy: -677.234 Base-Backbone interact. energy: 1.971 local terms energy: -718.980790 where: bonds (distance) C4'-P energy: -143.914 bonds (distance) P-C4' energy: -129.576 flat angles C4'-P-C4' energy: -149.964 flat angles P-C4'-P energy: -88.952 tors. eta vs tors. theta energy: -206.574 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2066.237321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.237321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.687003 (E_RNA) where: Base-Base interactions energy: -1387.783 where: short stacking energy: -607.538 Base-Backbone interact. energy: -2.626 local terms energy: -680.277679 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -121.260 flat angles C4'-P-C4' energy: -142.678 flat angles P-C4'-P energy: -103.980 tors. eta vs tors. theta energy: -182.693 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2026.439366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.439366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.629791 (E_RNA) where: Base-Base interactions energy: -1356.113 where: short stacking energy: -599.046 Base-Backbone interact. energy: -2.038 local terms energy: -673.479106 where: bonds (distance) C4'-P energy: -119.599 bonds (distance) P-C4' energy: -125.817 flat angles C4'-P-C4' energy: -146.239 flat angles P-C4'-P energy: -104.241 tors. eta vs tors. theta energy: -177.583 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1810.537688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.537688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.388891 (E_RNA) where: Base-Base interactions energy: -1218.554 where: short stacking energy: -522.247 Base-Backbone interact. energy: -4.121 local terms energy: -600.714075 where: bonds (distance) C4'-P energy: -116.015 bonds (distance) P-C4' energy: -118.534 flat angles C4'-P-C4' energy: -141.463 flat angles P-C4'-P energy: -79.667 tors. eta vs tors. theta energy: -145.034 Dist. restrs. and SS energy: 12.851 (S_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: 146 Temperature: 1.150000 Total energy: -1674.120908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.120908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.039274 (E_RNA) where: Base-Base interactions energy: -1138.901 where: short stacking energy: -467.251 Base-Backbone interact. energy: 1.238 local terms energy: -552.376073 where: bonds (distance) C4'-P energy: -119.300 bonds (distance) P-C4' energy: -117.841 flat angles C4'-P-C4' energy: -125.323 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -113.608 Dist. restrs. and SS energy: 15.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1643.616256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.616256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.549363 (E_RNA) where: Base-Base interactions energy: -1067.292 where: short stacking energy: -466.877 Base-Backbone interact. energy: -2.701 local terms energy: -584.556211 where: bonds (distance) C4'-P energy: -123.613 bonds (distance) P-C4' energy: -126.864 flat angles C4'-P-C4' energy: -136.353 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -141.972 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1545.722317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.722317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.128037 (E_RNA) where: Base-Base interactions energy: -1011.361 where: short stacking energy: -407.174 Base-Backbone interact. energy: 1.028 local terms energy: -542.794600 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -128.745 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -85.560 tors. eta vs tors. theta energy: -89.189 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1393.212432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.212432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.925528 (E_RNA) where: Base-Base interactions energy: -881.221 where: short stacking energy: -372.229 Base-Backbone interact. energy: 2.174 local terms energy: -523.878070 where: bonds (distance) C4'-P energy: -120.781 bonds (distance) P-C4' energy: -114.774 flat angles C4'-P-C4' energy: -108.566 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -94.913 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1155.477222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.477222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.873917 (E_RNA) where: Base-Base interactions energy: -726.032 where: short stacking energy: -314.467 Base-Backbone interact. energy: -1.915 local terms energy: -446.926675 where: bonds (distance) C4'-P energy: -114.438 bonds (distance) P-C4' energy: -111.293 flat angles C4'-P-C4' energy: -103.654 flat angles P-C4'-P energy: -65.697 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 19.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2332.869984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.869984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.574922 (E_RNA) where: Base-Base interactions energy: -1589.839 where: short stacking energy: -679.753 Base-Backbone interact. energy: -2.685 local terms energy: -744.050718 where: bonds (distance) C4'-P energy: -147.206 bonds (distance) P-C4' energy: -136.796 flat angles C4'-P-C4' energy: -161.598 flat angles P-C4'-P energy: -97.896 tors. eta vs tors. theta energy: -200.556 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2267.297978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.297978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.008952 (E_RNA) where: Base-Base interactions energy: -1537.003 where: short stacking energy: -674.177 Base-Backbone interact. energy: -0.177 local terms energy: -732.829030 where: bonds (distance) C4'-P energy: -140.885 bonds (distance) P-C4' energy: -146.350 flat angles C4'-P-C4' energy: -151.470 flat angles P-C4'-P energy: -91.213 tors. eta vs tors. theta energy: -202.911 Dist. restrs. and SS energy: 2.711 (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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2103.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.257095 (E_RNA) where: Base-Base interactions energy: -1433.487 where: short stacking energy: -623.828 Base-Backbone interact. energy: -1.931 local terms energy: -671.839197 where: bonds (distance) C4'-P energy: -122.866 bonds (distance) P-C4' energy: -129.044 flat angles C4'-P-C4' energy: -144.043 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -188.266 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1997.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.822855 (E_RNA) where: Base-Base interactions energy: -1325.873 where: short stacking energy: -581.039 Base-Backbone interact. energy: -1.940 local terms energy: -672.010575 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -121.078 flat angles C4'-P-C4' energy: -142.425 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -178.865 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1872.639886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.639886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.149769 (E_RNA) where: Base-Base interactions energy: -1271.970 where: short stacking energy: -530.725 Base-Backbone interact. energy: -1.522 local terms energy: -610.657957 where: bonds (distance) C4'-P energy: -110.714 bonds (distance) P-C4' energy: -133.673 flat angles C4'-P-C4' energy: -135.545 flat angles P-C4'-P energy: -84.741 tors. eta vs tors. theta energy: -145.985 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1648.526838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.526838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.647898 (E_RNA) where: Base-Base interactions energy: -1101.113 where: short stacking energy: -460.702 Base-Backbone interact. energy: -4.890 local terms energy: -554.644552 where: bonds (distance) C4'-P energy: -105.571 bonds (distance) P-C4' energy: -128.410 flat angles C4'-P-C4' energy: -144.495 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1615.760494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.760494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.871472 (E_RNA) where: Base-Base interactions energy: -1065.215 where: short stacking energy: -472.121 Base-Backbone interact. energy: -0.694 local terms energy: -564.962477 where: bonds (distance) C4'-P energy: -108.477 bonds (distance) P-C4' energy: -132.872 flat angles C4'-P-C4' energy: -125.625 flat angles P-C4'-P energy: -76.448 tors. eta vs tors. theta energy: -121.541 Dist. restrs. and SS energy: 15.111 (S_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: 147 Temperature: 1.250000 Total energy: -1516.690320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.690320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.136841 (E_RNA) where: Base-Base interactions energy: -1032.904 where: short stacking energy: -435.079 Base-Backbone interact. energy: -0.742 local terms energy: -492.491034 where: bonds (distance) C4'-P energy: -99.932 bonds (distance) P-C4' energy: -117.258 flat angles C4'-P-C4' energy: -110.259 flat angles P-C4'-P energy: -68.244 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: 9.447 (S_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: 147 Temperature: 1.300000 Total energy: -1335.254281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.254281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.323769 (E_RNA) where: Base-Base interactions energy: -866.782 where: short stacking energy: -373.514 Base-Backbone interact. energy: 6.439 local terms energy: -488.980666 where: bonds (distance) C4'-P energy: -112.225 bonds (distance) P-C4' energy: -88.804 flat angles C4'-P-C4' energy: -127.683 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -86.828 Dist. restrs. and SS energy: 14.069 (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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1198.057671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.057671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.942950 (E_RNA) where: Base-Base interactions energy: -752.390 where: short stacking energy: -327.015 Base-Backbone interact. energy: -0.700 local terms energy: -460.852628 where: bonds (distance) C4'-P energy: -107.038 bonds (distance) P-C4' energy: -108.876 flat angles C4'-P-C4' energy: -114.362 flat angles P-C4'-P energy: -64.856 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 15.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2296.354394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.354394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.280944 (E_RNA) where: Base-Base interactions energy: -1574.991 where: short stacking energy: -676.116 Base-Backbone interact. energy: -6.278 local terms energy: -718.012306 where: bonds (distance) C4'-P energy: -132.358 bonds (distance) P-C4' energy: -136.538 flat angles C4'-P-C4' energy: -145.911 flat angles P-C4'-P energy: -101.263 tors. eta vs tors. theta energy: -201.942 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2231.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.996944 (E_RNA) where: Base-Base interactions energy: -1515.408 where: short stacking energy: -652.008 Base-Backbone interact. energy: -2.091 local terms energy: -716.498552 where: bonds (distance) C4'-P energy: -130.004 bonds (distance) P-C4' energy: -136.040 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -107.320 tors. eta vs tors. theta energy: -191.308 Dist. restrs. and SS energy: 2.403 (S_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: 148 Temperature: 1.000000 Total energy: -2107.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.042168 (E_RNA) where: Base-Base interactions energy: -1432.108 where: short stacking energy: -590.438 Base-Backbone interact. energy: 0.132 local terms energy: -679.065980 where: bonds (distance) C4'-P energy: -125.973 bonds (distance) P-C4' energy: -138.094 flat angles C4'-P-C4' energy: -149.289 flat angles P-C4'-P energy: -86.702 tors. eta vs tors. theta energy: -179.007 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2088.840593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.840593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.863649 (E_RNA) where: Base-Base interactions energy: -1422.039 where: short stacking energy: -603.140 Base-Backbone interact. energy: -3.768 local terms energy: -667.056700 where: bonds (distance) C4'-P energy: -111.080 bonds (distance) P-C4' energy: -132.522 flat angles C4'-P-C4' energy: -141.779 flat angles P-C4'-P energy: -100.196 tors. eta vs tors. theta energy: -181.480 Dist. restrs. and SS energy: 4.023 (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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1835.015984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.015984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.973243 (E_RNA) where: Base-Base interactions energy: -1257.409 where: short stacking energy: -516.904 Base-Backbone interact. energy: -3.193 local terms energy: -584.371637 where: bonds (distance) C4'-P energy: -128.798 bonds (distance) P-C4' energy: -111.634 flat angles C4'-P-C4' energy: -148.016 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -120.741 Dist. restrs. and SS energy: 9.957 (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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1654.684946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.218214 (E_RNA) where: Base-Base interactions energy: -1079.538 where: short stacking energy: -444.494 Base-Backbone interact. energy: 2.590 local terms energy: -588.270108 where: bonds (distance) C4'-P energy: -126.615 bonds (distance) P-C4' energy: -132.881 flat angles C4'-P-C4' energy: -137.084 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -112.004 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1646.153126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.294578 (E_RNA) where: Base-Base interactions energy: -1078.297 where: short stacking energy: -463.224 Base-Backbone interact. energy: -1.416 local terms energy: -577.582030 where: bonds (distance) C4'-P energy: -112.407 bonds (distance) P-C4' energy: -106.393 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -100.697 tors. eta vs tors. theta energy: -133.940 Dist. restrs. and SS energy: 11.141 (S_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: 148 Temperature: 1.250000 Total energy: -1532.141746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.088616 (E_RNA) where: Base-Base interactions energy: -1012.568 where: short stacking energy: -413.759 Base-Backbone interact. energy: -0.575 local terms energy: -528.945136 where: bonds (distance) C4'-P energy: -120.894 bonds (distance) P-C4' energy: -122.675 flat angles C4'-P-C4' energy: -113.369 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -101.610 Dist. restrs. and SS energy: 9.947 (S_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: 148 Temperature: 1.300000 Total energy: -1330.969801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.969801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.599712 (E_RNA) where: Base-Base interactions energy: -854.768 where: short stacking energy: -355.038 Base-Backbone interact. energy: -0.056 local terms energy: -491.775641 where: bonds (distance) C4'-P energy: -114.115 bonds (distance) P-C4' energy: -121.457 flat angles C4'-P-C4' energy: -110.498 flat angles P-C4'-P energy: -79.304 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1136.668834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.668834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.513889 (E_RNA) where: Base-Base interactions energy: -734.527 where: short stacking energy: -313.515 Base-Backbone interact. energy: -0.147 local terms energy: -419.840606 where: bonds (distance) C4'-P energy: -106.898 bonds (distance) P-C4' energy: -113.163 flat angles C4'-P-C4' energy: -115.182 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 17.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2299.972597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.972597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.737310 (E_RNA) where: Base-Base interactions energy: -1560.912 where: short stacking energy: -662.100 Base-Backbone interact. energy: -4.177 local terms energy: -738.648028 where: bonds (distance) C4'-P energy: -130.718 bonds (distance) P-C4' energy: -143.183 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -108.395 tors. eta vs tors. theta energy: -199.559 Dist. restrs. and SS energy: 3.765 (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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2216.103258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.103258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.407031 (E_RNA) where: Base-Base interactions energy: -1504.959 where: short stacking energy: -643.387 Base-Backbone interact. energy: -4.849 local terms energy: -712.598849 where: bonds (distance) C4'-P energy: -134.661 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -153.005 flat angles P-C4'-P energy: -103.148 tors. eta vs tors. theta energy: -191.178 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2115.191010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.191010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.478278 (E_RNA) where: Base-Base interactions energy: -1408.590 where: short stacking energy: -630.023 Base-Backbone interact. energy: 5.307 local terms energy: -716.194626 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -145.553 flat angles C4'-P-C4' energy: -160.081 flat angles P-C4'-P energy: -98.740 tors. eta vs tors. theta energy: -183.132 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2054.931054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.931054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.736206 (E_RNA) where: Base-Base interactions energy: -1387.628 where: short stacking energy: -605.427 Base-Backbone interact. energy: -1.041 local terms energy: -676.067072 where: bonds (distance) C4'-P energy: -117.527 bonds (distance) P-C4' energy: -120.298 flat angles C4'-P-C4' energy: -148.122 flat angles P-C4'-P energy: -113.430 tors. eta vs tors. theta energy: -176.690 Dist. restrs. and SS energy: 9.805 (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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1840.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.247607 (E_RNA) where: Base-Base interactions energy: -1245.420 where: short stacking energy: -506.758 Base-Backbone interact. energy: -2.720 local terms energy: -606.107414 where: bonds (distance) C4'-P energy: -115.701 bonds (distance) P-C4' energy: -133.477 flat angles C4'-P-C4' energy: -129.831 flat angles P-C4'-P energy: -87.353 tors. eta vs tors. theta energy: -139.746 Dist. restrs. and SS energy: 13.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1704.192763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.192763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.352133 (E_RNA) where: Base-Base interactions energy: -1100.446 where: short stacking energy: -494.645 Base-Backbone interact. energy: -2.196 local terms energy: -614.710170 where: bonds (distance) C4'-P energy: -133.162 bonds (distance) P-C4' energy: -109.205 flat angles C4'-P-C4' energy: -131.878 flat angles P-C4'-P energy: -86.827 tors. eta vs tors. theta energy: -153.639 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1607.561970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.561970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.493507 (E_RNA) where: Base-Base interactions energy: -1052.158 where: short stacking energy: -440.522 Base-Backbone interact. energy: -0.965 local terms energy: -568.370435 where: bonds (distance) C4'-P energy: -120.565 bonds (distance) P-C4' energy: -131.675 flat angles C4'-P-C4' energy: -135.553 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 13.932 (S_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: 149 Temperature: 1.250000 Total energy: -1600.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.559721 (E_RNA) where: Base-Base interactions energy: -1041.924 where: short stacking energy: -448.632 Base-Backbone interact. energy: -4.719 local terms energy: -561.916240 where: bonds (distance) C4'-P energy: -132.774 bonds (distance) P-C4' energy: -122.263 flat angles C4'-P-C4' energy: -117.881 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -107.508 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1305.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.209323 (E_RNA) where: Base-Base interactions energy: -847.871 where: short stacking energy: -352.091 Base-Backbone interact. energy: -1.802 local terms energy: -470.536497 where: bonds (distance) C4'-P energy: -99.407 bonds (distance) P-C4' energy: -118.888 flat angles C4'-P-C4' energy: -111.024 flat angles P-C4'-P energy: -76.962 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1209.553951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.553951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.588149 (E_RNA) where: Base-Base interactions energy: -767.720 where: short stacking energy: -337.325 Base-Backbone interact. energy: -2.378 local terms energy: -465.490653 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -90.766 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 26.034 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2333.796570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.796570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.994511 (E_RNA) where: Base-Base interactions energy: -1591.274 where: short stacking energy: -693.869 Base-Backbone interact. energy: -4.426 local terms energy: -742.293803 where: bonds (distance) C4'-P energy: -133.040 bonds (distance) P-C4' energy: -138.139 flat angles C4'-P-C4' energy: -153.694 flat angles P-C4'-P energy: -114.667 tors. eta vs tors. theta energy: -202.753 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2181.084062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.084062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.226667 (E_RNA) where: Base-Base interactions energy: -1482.872 where: short stacking energy: -658.334 Base-Backbone interact. energy: 6.587 local terms energy: -714.941134 where: bonds (distance) C4'-P energy: -126.769 bonds (distance) P-C4' energy: -134.788 flat angles C4'-P-C4' energy: -146.616 flat angles P-C4'-P energy: -108.951 tors. eta vs tors. theta energy: -197.817 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2121.478328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.478328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.137086 (E_RNA) where: Base-Base interactions energy: -1419.574 where: short stacking energy: -645.425 Base-Backbone interact. energy: -3.492 local terms energy: -702.070648 where: bonds (distance) C4'-P energy: -138.858 bonds (distance) P-C4' energy: -134.337 flat angles C4'-P-C4' energy: -148.438 flat angles P-C4'-P energy: -88.837 tors. eta vs tors. theta energy: -191.602 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1992.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.297380 (E_RNA) where: Base-Base interactions energy: -1344.564 where: short stacking energy: -605.258 Base-Backbone interact. energy: -4.159 local terms energy: -650.574559 where: bonds (distance) C4'-P energy: -105.212 bonds (distance) P-C4' energy: -136.414 flat angles C4'-P-C4' energy: -143.895 flat angles P-C4'-P energy: -83.070 tors. eta vs tors. theta energy: -181.983 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1853.782011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.782011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.750273 (E_RNA) where: Base-Base interactions energy: -1236.770 where: short stacking energy: -529.605 Base-Backbone interact. energy: -2.256 local terms energy: -624.724215 where: bonds (distance) C4'-P energy: -128.594 bonds (distance) P-C4' energy: -121.201 flat angles C4'-P-C4' energy: -147.237 flat angles P-C4'-P energy: -80.219 tors. eta vs tors. theta energy: -147.473 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1743.650884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.650884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.809734 (E_RNA) where: Base-Base interactions energy: -1154.989 where: short stacking energy: -510.411 Base-Backbone interact. energy: -3.011 local terms energy: -597.809412 where: bonds (distance) C4'-P energy: -114.918 bonds (distance) P-C4' energy: -121.561 flat angles C4'-P-C4' energy: -130.576 flat angles P-C4'-P energy: -83.780 tors. eta vs tors. theta energy: -146.973 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1631.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.775956 (E_RNA) where: Base-Base interactions energy: -1081.426 where: short stacking energy: -461.331 Base-Backbone interact. energy: -1.683 local terms energy: -559.666927 where: bonds (distance) C4'-P energy: -123.220 bonds (distance) P-C4' energy: -120.862 flat angles C4'-P-C4' energy: -120.731 flat angles P-C4'-P energy: -82.705 tors. eta vs tors. theta energy: -112.149 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1485.511468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.511468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.746230 (E_RNA) where: Base-Base interactions energy: -982.991 where: short stacking energy: -401.934 Base-Backbone interact. energy: 0.456 local terms energy: -518.211128 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -126.373 flat angles C4'-P-C4' energy: -119.608 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -98.824 Dist. restrs. and SS energy: 15.235 (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: 150 Temperature: 1.300000 Total energy: -1310.474405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.474405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.010309 (E_RNA) where: Base-Base interactions energy: -857.361 where: short stacking energy: -353.959 Base-Backbone interact. energy: 5.085 local terms energy: -466.734178 where: bonds (distance) C4'-P energy: -113.064 bonds (distance) P-C4' energy: -98.894 flat angles C4'-P-C4' energy: -115.608 flat angles P-C4'-P energy: -73.431 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1141.890707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.890707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.610806 (E_RNA) where: Base-Base interactions energy: -732.305 where: short stacking energy: -299.735 Base-Backbone interact. energy: 11.616 local terms energy: -436.921500 where: bonds (distance) C4'-P energy: -112.672 bonds (distance) P-C4' energy: -118.270 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2315.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.959393 (E_RNA) where: Base-Base interactions energy: -1586.200 where: short stacking energy: -672.784 Base-Backbone interact. energy: -6.403 local terms energy: -726.356166 where: bonds (distance) C4'-P energy: -138.012 bonds (distance) P-C4' energy: -140.021 flat angles C4'-P-C4' energy: -160.247 flat angles P-C4'-P energy: -89.903 tors. eta vs tors. theta energy: -198.173 Dist. restrs. and SS energy: 3.537 (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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2163.963557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.963557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.123239 (E_RNA) where: Base-Base interactions energy: -1455.984 where: short stacking energy: -639.775 Base-Backbone interact. energy: -3.114 local terms energy: -713.025031 where: bonds (distance) C4'-P energy: -135.537 bonds (distance) P-C4' energy: -153.011 flat angles C4'-P-C4' energy: -150.233 flat angles P-C4'-P energy: -86.229 tors. eta vs tors. theta energy: -188.015 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2122.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.715542 (E_RNA) where: Base-Base interactions energy: -1418.013 where: short stacking energy: -624.396 Base-Backbone interact. energy: -0.210 local terms energy: -708.492393 where: bonds (distance) C4'-P energy: -145.496 bonds (distance) P-C4' energy: -124.415 flat angles C4'-P-C4' energy: -157.530 flat angles P-C4'-P energy: -101.731 tors. eta vs tors. theta energy: -179.320 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2044.525914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.525914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.067380 (E_RNA) where: Base-Base interactions energy: -1385.141 where: short stacking energy: -586.006 Base-Backbone interact. energy: -1.922 local terms energy: -659.004041 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -146.211 flat angles C4'-P-C4' energy: -136.030 flat angles P-C4'-P energy: -80.686 tors. eta vs tors. theta energy: -174.434 Dist. restrs. and SS energy: 1.541 (S_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: 151 Temperature: 1.100000 Total energy: -1933.686790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.686790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.619782 (E_RNA) where: Base-Base interactions energy: -1291.478 where: short stacking energy: -567.384 Base-Backbone interact. energy: 0.881 local terms energy: -654.023210 where: bonds (distance) C4'-P energy: -124.643 bonds (distance) P-C4' energy: -135.267 flat angles C4'-P-C4' energy: -142.896 flat angles P-C4'-P energy: -100.158 tors. eta vs tors. theta energy: -151.060 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1725.175049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.175049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.399295 (E_RNA) where: Base-Base interactions energy: -1153.727 where: short stacking energy: -506.446 Base-Backbone interact. energy: 0.500 local terms energy: -583.172851 where: bonds (distance) C4'-P energy: -111.946 bonds (distance) P-C4' energy: -122.037 flat angles C4'-P-C4' energy: -137.113 flat angles P-C4'-P energy: -79.896 tors. eta vs tors. theta energy: -132.181 Dist. restrs. and SS energy: 11.224 (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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1630.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.458922 (E_RNA) where: Base-Base interactions energy: -1082.675 where: short stacking energy: -453.778 Base-Backbone interact. energy: -1.319 local terms energy: -556.465617 where: bonds (distance) C4'-P energy: -113.527 bonds (distance) P-C4' energy: -127.933 flat angles C4'-P-C4' energy: -129.877 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -110.865 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1379.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.300608 (E_RNA) where: Base-Base interactions energy: -889.156 where: short stacking energy: -389.760 Base-Backbone interact. energy: -4.409 local terms energy: -501.735228 where: bonds (distance) C4'-P energy: -120.977 bonds (distance) P-C4' energy: -119.531 flat angles C4'-P-C4' energy: -110.411 flat angles P-C4'-P energy: -66.202 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 16.034 (S_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: 151 Temperature: 1.300000 Total energy: -1348.378831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.378831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.390849 (E_RNA) where: Base-Base interactions energy: -866.003 where: short stacking energy: -359.860 Base-Backbone interact. energy: 1.309 local terms energy: -496.696797 where: bonds (distance) C4'-P energy: -111.035 bonds (distance) P-C4' energy: -97.917 flat angles C4'-P-C4' energy: -124.949 flat angles P-C4'-P energy: -80.388 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 13.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1187.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.928574 (E_RNA) where: Base-Base interactions energy: -754.969 where: short stacking energy: -313.419 Base-Backbone interact. energy: -2.813 local terms energy: -449.146491 where: bonds (distance) C4'-P energy: -97.655 bonds (distance) P-C4' energy: -124.531 flat angles C4'-P-C4' energy: -96.844 flat angles P-C4'-P energy: -60.365 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 19.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2292.612300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.612300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.252484 (E_RNA) where: Base-Base interactions energy: -1555.055 where: short stacking energy: -652.699 Base-Backbone interact. energy: -4.355 local terms energy: -740.842793 where: bonds (distance) C4'-P energy: -147.707 bonds (distance) P-C4' energy: -123.643 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -113.902 tors. eta vs tors. theta energy: -204.084 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2218.595267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.595267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.579043 (E_RNA) where: Base-Base interactions energy: -1500.329 where: short stacking energy: -658.382 Base-Backbone interact. energy: -3.736 local terms energy: -722.514156 where: bonds (distance) C4'-P energy: -129.098 bonds (distance) P-C4' energy: -145.137 flat angles C4'-P-C4' energy: -151.447 flat angles P-C4'-P energy: -93.824 tors. eta vs tors. theta energy: -203.008 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2151.735638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.735638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.436993 (E_RNA) where: Base-Base interactions energy: -1431.948 where: short stacking energy: -632.261 Base-Backbone interact. energy: -2.606 local terms energy: -721.882619 where: bonds (distance) C4'-P energy: -128.752 bonds (distance) P-C4' energy: -149.110 flat angles C4'-P-C4' energy: -156.756 flat angles P-C4'-P energy: -89.386 tors. eta vs tors. theta energy: -197.878 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1993.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.186275 (E_RNA) where: Base-Base interactions energy: -1342.733 where: short stacking energy: -594.588 Base-Backbone interact. energy: -3.548 local terms energy: -649.905647 where: bonds (distance) C4'-P energy: -130.448 bonds (distance) P-C4' energy: -113.604 flat angles C4'-P-C4' energy: -141.839 flat angles P-C4'-P energy: -97.724 tors. eta vs tors. theta energy: -166.291 Dist. restrs. and SS energy: 3.171 (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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1921.026264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.026264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.318493 (E_RNA) where: Base-Base interactions energy: -1327.009 where: short stacking energy: -555.059 Base-Backbone interact. energy: -0.629 local terms energy: -604.679847 where: bonds (distance) C4'-P energy: -103.812 bonds (distance) P-C4' energy: -114.851 flat angles C4'-P-C4' energy: -140.239 flat angles P-C4'-P energy: -95.934 tors. eta vs tors. theta energy: -149.843 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1656.147313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.935990 (E_RNA) where: Base-Base interactions energy: -1074.732 where: short stacking energy: -468.938 Base-Backbone interact. energy: 6.285 local terms energy: -596.488710 where: bonds (distance) C4'-P energy: -118.450 bonds (distance) P-C4' energy: -122.129 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -94.092 tors. eta vs tors. theta energy: -130.545 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1605.967396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.967396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.131150 (E_RNA) where: Base-Base interactions energy: -1068.227 where: short stacking energy: -448.180 Base-Backbone interact. energy: 0.568 local terms energy: -542.471910 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -110.593 flat angles P-C4'-P energy: -76.822 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1415.766400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.766400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.815737 (E_RNA) where: Base-Base interactions energy: -934.480 where: short stacking energy: -411.929 Base-Backbone interact. energy: -1.996 local terms energy: -494.339694 where: bonds (distance) C4'-P energy: -131.950 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -112.085 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: 15.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1264.341195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.341195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.316251 (E_RNA) where: Base-Base interactions energy: -827.769 where: short stacking energy: -360.291 Base-Backbone interact. energy: -1.140 local terms energy: -442.407204 where: bonds (distance) C4'-P energy: -115.651 bonds (distance) P-C4' energy: -114.107 flat angles C4'-P-C4' energy: -90.642 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1345.991439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.991439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.929469 (E_RNA) where: Base-Base interactions energy: -872.885 where: short stacking energy: -369.257 Base-Backbone interact. energy: -3.773 local terms energy: -481.271116 where: bonds (distance) C4'-P energy: -105.370 bonds (distance) P-C4' energy: -102.135 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -73.370 tors. eta vs tors. theta energy: -82.186 Dist. restrs. and SS energy: 11.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2295.307100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.307100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.188050 (E_RNA) where: Base-Base interactions energy: -1566.694 where: short stacking energy: -678.660 Base-Backbone interact. energy: -3.497 local terms energy: -728.997246 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -135.227 flat angles C4'-P-C4' energy: -156.914 flat angles P-C4'-P energy: -102.024 tors. eta vs tors. theta energy: -210.961 Dist. restrs. and SS energy: 3.881 (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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2234.023093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.023093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.119691 (E_RNA) where: Base-Base interactions energy: -1512.996 where: short stacking energy: -680.379 Base-Backbone interact. energy: -0.165 local terms energy: -726.958922 where: bonds (distance) C4'-P energy: -129.183 bonds (distance) P-C4' energy: -149.686 flat angles C4'-P-C4' energy: -164.717 flat angles P-C4'-P energy: -87.400 tors. eta vs tors. theta energy: -195.973 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2136.829253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.829253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.741173 (E_RNA) where: Base-Base interactions energy: -1408.067 where: short stacking energy: -637.805 Base-Backbone interact. energy: -1.432 local terms energy: -731.242722 where: bonds (distance) C4'-P energy: -137.192 bonds (distance) P-C4' energy: -138.885 flat angles C4'-P-C4' energy: -158.276 flat angles P-C4'-P energy: -98.830 tors. eta vs tors. theta energy: -198.060 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2039.924281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.924281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.259329 (E_RNA) where: Base-Base interactions energy: -1373.143 where: short stacking energy: -589.711 Base-Backbone interact. energy: 1.953 local terms energy: -670.069496 where: bonds (distance) C4'-P energy: -125.313 bonds (distance) P-C4' energy: -138.681 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -87.836 tors. eta vs tors. theta energy: -168.571 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1942.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.364743 (E_RNA) where: Base-Base interactions energy: -1333.868 where: short stacking energy: -553.124 Base-Backbone interact. energy: 1.020 local terms energy: -619.517423 where: bonds (distance) C4'-P energy: -105.860 bonds (distance) P-C4' energy: -136.831 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -159.240 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1718.591982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.591982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.133723 (E_RNA) where: Base-Base interactions energy: -1131.699 where: short stacking energy: -482.418 Base-Backbone interact. energy: -2.255 local terms energy: -594.179147 where: bonds (distance) C4'-P energy: -132.348 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -128.701 flat angles P-C4'-P energy: -83.225 tors. eta vs tors. theta energy: -128.864 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1625.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.244738 (E_RNA) where: Base-Base interactions energy: -1083.045 where: short stacking energy: -458.813 Base-Backbone interact. energy: -2.239 local terms energy: -547.960415 where: bonds (distance) C4'-P energy: -109.470 bonds (distance) P-C4' energy: -122.588 flat angles C4'-P-C4' energy: -131.616 flat angles P-C4'-P energy: -73.552 tors. eta vs tors. theta energy: -110.733 Dist. restrs. and SS energy: 8.140 (S_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: 153 Temperature: 1.250000 Total energy: -1355.361711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.361711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.965309 (E_RNA) where: Base-Base interactions energy: -838.354 where: short stacking energy: -350.322 Base-Backbone interact. energy: 2.273 local terms energy: -532.884396 where: bonds (distance) C4'-P energy: -120.548 bonds (distance) P-C4' energy: -133.416 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 13.604 (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: 153 Temperature: 1.300000 Total energy: -1203.186917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.186917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.333783 (E_RNA) where: Base-Base interactions energy: -788.265 where: short stacking energy: -333.714 Base-Backbone interact. energy: -4.253 local terms energy: -425.815830 where: bonds (distance) C4'-P energy: -106.895 bonds (distance) P-C4' energy: -103.836 flat angles C4'-P-C4' energy: -105.912 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1289.627439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.627439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.253464 (E_RNA) where: Base-Base interactions energy: -851.653 where: short stacking energy: -369.517 Base-Backbone interact. energy: 0.483 local terms energy: -454.083100 where: bonds (distance) C4'-P energy: -96.676 bonds (distance) P-C4' energy: -106.122 flat angles C4'-P-C4' energy: -106.435 flat angles P-C4'-P energy: -75.338 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2349.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.402847 (E_RNA) where: Base-Base interactions energy: -1593.698 where: short stacking energy: -684.039 Base-Backbone interact. energy: -4.947 local terms energy: -757.757890 where: bonds (distance) C4'-P energy: -140.741 bonds (distance) P-C4' energy: -121.930 flat angles C4'-P-C4' energy: -164.978 flat angles P-C4'-P energy: -123.660 tors. eta vs tors. theta energy: -206.449 Dist. restrs. and SS energy: 7.369 (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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2215.726687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.726687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.692766 (E_RNA) where: Base-Base interactions energy: -1512.368 where: short stacking energy: -666.704 Base-Backbone interact. energy: 5.657 local terms energy: -716.981801 where: bonds (distance) C4'-P energy: -130.326 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -158.415 flat angles P-C4'-P energy: -99.687 tors. eta vs tors. theta energy: -194.215 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2119.210354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.524675 (E_RNA) where: Base-Base interactions energy: -1423.483 where: short stacking energy: -630.556 Base-Backbone interact. energy: -0.494 local terms energy: -700.547734 where: bonds (distance) C4'-P energy: -131.173 bonds (distance) P-C4' energy: -123.467 flat angles C4'-P-C4' energy: -151.940 flat angles P-C4'-P energy: -101.027 tors. eta vs tors. theta energy: -192.940 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2035.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.454540 (E_RNA) where: Base-Base interactions energy: -1381.480 where: short stacking energy: -598.025 Base-Backbone interact. energy: -2.762 local terms energy: -653.212391 where: bonds (distance) C4'-P energy: -136.250 bonds (distance) P-C4' energy: -114.343 flat angles C4'-P-C4' energy: -147.236 flat angles P-C4'-P energy: -94.849 tors. eta vs tors. theta energy: -160.535 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2008.715283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.715283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.683356 (E_RNA) where: Base-Base interactions energy: -1383.646 where: short stacking energy: -547.795 Base-Backbone interact. energy: 1.240 local terms energy: -638.277077 where: bonds (distance) C4'-P energy: -114.404 bonds (distance) P-C4' energy: -122.363 flat angles C4'-P-C4' energy: -156.170 flat angles P-C4'-P energy: -84.115 tors. eta vs tors. theta energy: -161.225 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1764.527514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.527514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.097195 (E_RNA) where: Base-Base interactions energy: -1169.454 where: short stacking energy: -509.703 Base-Backbone interact. energy: -4.067 local terms energy: -599.576967 where: bonds (distance) C4'-P energy: -127.098 bonds (distance) P-C4' energy: -109.155 flat angles C4'-P-C4' energy: -130.277 flat angles P-C4'-P energy: -86.915 tors. eta vs tors. theta energy: -146.131 Dist. restrs. and SS energy: 8.570 (S_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: 154 Temperature: 1.200000 Total energy: -1619.702958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.702958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.420265 (E_RNA) where: Base-Base interactions energy: -1054.179 where: short stacking energy: -453.756 Base-Backbone interact. energy: -2.674 local terms energy: -572.567662 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -125.687 flat angles C4'-P-C4' energy: -126.082 flat angles P-C4'-P energy: -81.881 tors. eta vs tors. theta energy: -127.751 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1368.008986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.008986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.673011 (E_RNA) where: Base-Base interactions energy: -876.343 where: short stacking energy: -386.325 Base-Backbone interact. energy: 0.379 local terms energy: -506.708406 where: bonds (distance) C4'-P energy: -97.941 bonds (distance) P-C4' energy: -135.558 flat angles C4'-P-C4' energy: -119.597 flat angles P-C4'-P energy: -76.907 tors. eta vs tors. theta energy: -76.704 Dist. restrs. and SS energy: 14.664 (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: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1380.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.737912 (E_RNA) where: Base-Base interactions energy: -896.101 where: short stacking energy: -408.315 Base-Backbone interact. energy: -3.182 local terms energy: -501.455041 where: bonds (distance) C4'-P energy: -110.917 bonds (distance) P-C4' energy: -105.347 flat angles C4'-P-C4' energy: -115.755 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -92.637 Dist. restrs. and SS energy: 19.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1187.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.561384 (E_RNA) where: Base-Base interactions energy: -748.328 where: short stacking energy: -307.306 Base-Backbone interact. energy: -5.062 local terms energy: -462.171448 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -134.593 flat angles C4'-P-C4' energy: -105.823 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 28.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2344.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.714478 (E_RNA) where: Base-Base interactions energy: -1592.738 where: short stacking energy: -688.790 Base-Backbone interact. energy: -1.866 local terms energy: -754.110264 where: bonds (distance) C4'-P energy: -148.552 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -157.577 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -212.210 Dist. restrs. and SS energy: 3.888 (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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2215.372281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.372281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.375762 (E_RNA) where: Base-Base interactions energy: -1490.960 where: short stacking energy: -650.685 Base-Backbone interact. energy: -1.622 local terms energy: -728.793221 where: bonds (distance) C4'-P energy: -137.984 bonds (distance) P-C4' energy: -142.473 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -100.263 tors. eta vs tors. theta energy: -193.911 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2101.633482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.633482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.451479 (E_RNA) where: Base-Base interactions energy: -1423.636 where: short stacking energy: -580.546 Base-Backbone interact. energy: 1.954 local terms energy: -681.769326 where: bonds (distance) C4'-P energy: -127.484 bonds (distance) P-C4' energy: -142.587 flat angles C4'-P-C4' energy: -139.484 flat angles P-C4'-P energy: -94.103 tors. eta vs tors. theta energy: -178.111 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2045.874056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.874056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.615146 (E_RNA) where: Base-Base interactions energy: -1380.433 where: short stacking energy: -579.206 Base-Backbone interact. energy: 2.614 local terms energy: -670.796103 where: bonds (distance) C4'-P energy: -126.809 bonds (distance) P-C4' energy: -129.741 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -98.359 tors. eta vs tors. theta energy: -169.077 Dist. restrs. and SS energy: 2.741 (S_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: 155 Temperature: 1.100000 Total energy: -2003.017324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.017324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.554466 (E_RNA) where: Base-Base interactions energy: -1360.736 where: short stacking energy: -563.462 Base-Backbone interact. energy: -2.448 local terms energy: -648.370410 where: bonds (distance) C4'-P energy: -130.584 bonds (distance) P-C4' energy: -118.433 flat angles C4'-P-C4' energy: -141.568 flat angles P-C4'-P energy: -96.549 tors. eta vs tors. theta energy: -161.237 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1791.111001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.111001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.498878 (E_RNA) where: Base-Base interactions energy: -1205.549 where: short stacking energy: -517.051 Base-Backbone interact. energy: -4.266 local terms energy: -591.684516 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -127.893 flat angles C4'-P-C4' energy: -115.871 flat angles P-C4'-P energy: -90.683 tors. eta vs tors. theta energy: -128.243 Dist. restrs. and SS energy: 10.388 (S_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: 155 Temperature: 1.200000 Total energy: -1623.724620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.724620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.539222 (E_RNA) where: Base-Base interactions energy: -1067.188 where: short stacking energy: -441.215 Base-Backbone interact. energy: 0.771 local terms energy: -563.122081 where: bonds (distance) C4'-P energy: -106.833 bonds (distance) P-C4' energy: -128.706 flat angles C4'-P-C4' energy: -116.862 flat angles P-C4'-P energy: -93.318 tors. eta vs tors. theta energy: -117.404 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1536.709837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.709837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.908188 (E_RNA) where: Base-Base interactions energy: -976.736 where: short stacking energy: -431.607 Base-Backbone interact. energy: -1.930 local terms energy: -567.241728 where: bonds (distance) C4'-P energy: -112.578 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -143.560 flat angles P-C4'-P energy: -74.268 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1253.515340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.515340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.168284 (E_RNA) where: Base-Base interactions energy: -783.843 where: short stacking energy: -352.865 Base-Backbone interact. energy: -4.088 local terms energy: -482.236524 where: bonds (distance) C4'-P energy: -105.916 bonds (distance) P-C4' energy: -105.596 flat angles C4'-P-C4' energy: -131.464 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 16.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1178.423151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.423151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.714960 (E_RNA) where: Base-Base interactions energy: -745.118 where: short stacking energy: -311.041 Base-Backbone interact. energy: 9.953 local terms energy: -460.550015 where: bonds (distance) C4'-P energy: -109.112 bonds (distance) P-C4' energy: -101.122 flat angles C4'-P-C4' energy: -114.844 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 17.292 (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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2309.183955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.183955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.025366 (E_RNA) where: Base-Base interactions energy: -1556.772 where: short stacking energy: -701.085 Base-Backbone interact. energy: -5.000 local terms energy: -751.252860 where: bonds (distance) C4'-P energy: -121.171 bonds (distance) P-C4' energy: -144.639 flat angles C4'-P-C4' energy: -157.201 flat angles P-C4'-P energy: -116.803 tors. eta vs tors. theta energy: -211.439 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2208.565013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.565013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.698214 (E_RNA) where: Base-Base interactions energy: -1482.272 where: short stacking energy: -639.409 Base-Backbone interact. energy: -1.802 local terms energy: -729.624076 where: bonds (distance) C4'-P energy: -142.285 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -162.370 flat angles P-C4'-P energy: -106.845 tors. eta vs tors. theta energy: -188.637 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2195.331211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.331211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.184543 (E_RNA) where: Base-Base interactions energy: -1501.304 where: short stacking energy: -666.301 Base-Backbone interact. energy: -2.912 local terms energy: -692.968541 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -116.788 flat angles C4'-P-C4' energy: -148.310 flat angles P-C4'-P energy: -92.132 tors. eta vs tors. theta energy: -207.006 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2042.998607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.998607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.667457 (E_RNA) where: Base-Base interactions energy: -1379.434 where: short stacking energy: -569.375 Base-Backbone interact. energy: -1.488 local terms energy: -666.745898 where: bonds (distance) C4'-P energy: -123.384 bonds (distance) P-C4' energy: -126.071 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -94.853 tors. eta vs tors. theta energy: -169.299 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1913.358532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.358532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.748962 (E_RNA) where: Base-Base interactions energy: -1291.025 where: short stacking energy: -539.830 Base-Backbone interact. energy: -2.089 local terms energy: -627.634220 where: bonds (distance) C4'-P energy: -137.760 bonds (distance) P-C4' energy: -121.110 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -150.434 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1791.867262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.867262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.116010 (E_RNA) where: Base-Base interactions energy: -1202.351 where: short stacking energy: -513.106 Base-Backbone interact. energy: -3.323 local terms energy: -598.442101 where: bonds (distance) C4'-P energy: -118.021 bonds (distance) P-C4' energy: -117.071 flat angles C4'-P-C4' energy: -130.198 flat angles P-C4'-P energy: -84.986 tors. eta vs tors. theta energy: -148.165 Dist. restrs. and SS energy: 12.249 (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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1611.447567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.447567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.892592 (E_RNA) where: Base-Base interactions energy: -1075.488 where: short stacking energy: -470.761 Base-Backbone interact. energy: 1.774 local terms energy: -545.178641 where: bonds (distance) C4'-P energy: -107.112 bonds (distance) P-C4' energy: -121.919 flat angles C4'-P-C4' energy: -132.401 flat angles P-C4'-P energy: -74.014 tors. eta vs tors. theta energy: -109.732 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1431.604027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.604027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.242875 (E_RNA) where: Base-Base interactions energy: -915.317 where: short stacking energy: -395.521 Base-Backbone interact. energy: -0.726 local terms energy: -524.199905 where: bonds (distance) C4'-P energy: -108.671 bonds (distance) P-C4' energy: -119.219 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -94.317 Dist. restrs. and SS energy: 8.639 (S_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: 156 Temperature: 1.300000 Total energy: -1264.360956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.360956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.522044 (E_RNA) where: Base-Base interactions energy: -810.990 where: short stacking energy: -342.034 Base-Backbone interact. energy: -1.164 local terms energy: -479.367754 where: bonds (distance) C4'-P energy: -101.107 bonds (distance) P-C4' energy: -111.486 flat angles C4'-P-C4' energy: -110.541 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: 27.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1192.824521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.824521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.498586 (E_RNA) where: Base-Base interactions energy: -760.015 where: short stacking energy: -310.566 Base-Backbone interact. energy: 2.875 local terms energy: -450.359027 where: bonds (distance) C4'-P energy: -96.175 bonds (distance) P-C4' energy: -100.666 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 14.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2319.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.678098 (E_RNA) where: Base-Base interactions energy: -1570.681 where: short stacking energy: -687.229 Base-Backbone interact. energy: 0.428 local terms energy: -753.425033 where: bonds (distance) C4'-P energy: -150.885 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -160.929 flat angles P-C4'-P energy: -100.732 tors. eta vs tors. theta energy: -205.224 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2261.686776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.559903 (E_RNA) where: Base-Base interactions energy: -1535.600 where: short stacking energy: -667.191 Base-Backbone interact. energy: -3.465 local terms energy: -728.495263 where: bonds (distance) C4'-P energy: -135.729 bonds (distance) P-C4' energy: -141.381 flat angles C4'-P-C4' energy: -155.703 flat angles P-C4'-P energy: -105.299 tors. eta vs tors. theta energy: -190.383 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2160.598859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.598859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.849634 (E_RNA) where: Base-Base interactions energy: -1438.207 where: short stacking energy: -652.470 Base-Backbone interact. energy: -2.267 local terms energy: -722.376228 where: bonds (distance) C4'-P energy: -133.131 bonds (distance) P-C4' energy: -134.077 flat angles C4'-P-C4' energy: -156.878 flat angles P-C4'-P energy: -102.754 tors. eta vs tors. theta energy: -195.536 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2023.488401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.488401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.562900 (E_RNA) where: Base-Base interactions energy: -1390.922 where: short stacking energy: -607.675 Base-Backbone interact. energy: -3.329 local terms energy: -631.312747 where: bonds (distance) C4'-P energy: -121.683 bonds (distance) P-C4' energy: -110.423 flat angles C4'-P-C4' energy: -137.209 flat angles P-C4'-P energy: -91.908 tors. eta vs tors. theta energy: -170.091 Dist. restrs. and SS energy: 2.074 (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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1909.062293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.062293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.221794 (E_RNA) where: Base-Base interactions energy: -1271.331 where: short stacking energy: -530.291 Base-Backbone interact. energy: -1.048 local terms energy: -643.842782 where: bonds (distance) C4'-P energy: -120.286 bonds (distance) P-C4' energy: -126.778 flat angles C4'-P-C4' energy: -134.724 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -173.447 Dist. restrs. and SS energy: 7.160 (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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1789.843037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.843037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.270883 (E_RNA) where: Base-Base interactions energy: -1187.902 where: short stacking energy: -510.535 Base-Backbone interact. energy: -4.591 local terms energy: -609.778320 where: bonds (distance) C4'-P energy: -98.837 bonds (distance) P-C4' energy: -134.530 flat angles C4'-P-C4' energy: -144.963 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -150.702 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1603.827437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.827437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.915707 (E_RNA) where: Base-Base interactions energy: -1050.561 where: short stacking energy: -464.113 Base-Backbone interact. energy: 2.753 local terms energy: -564.107919 where: bonds (distance) C4'-P energy: -123.837 bonds (distance) P-C4' energy: -131.007 flat angles C4'-P-C4' energy: -115.670 flat angles P-C4'-P energy: -80.451 tors. eta vs tors. theta energy: -113.143 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1445.250937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.250937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.044895 (E_RNA) where: Base-Base interactions energy: -923.848 where: short stacking energy: -396.471 Base-Backbone interact. energy: -4.747 local terms energy: -539.450379 where: bonds (distance) C4'-P energy: -121.855 bonds (distance) P-C4' energy: -127.888 flat angles C4'-P-C4' energy: -127.642 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -107.325 Dist. restrs. and SS energy: 22.794 (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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1289.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.890230 (E_RNA) where: Base-Base interactions energy: -836.091 where: short stacking energy: -360.193 Base-Backbone interact. energy: 4.285 local terms energy: -490.083952 where: bonds (distance) C4'-P energy: -111.328 bonds (distance) P-C4' energy: -120.178 flat angles C4'-P-C4' energy: -127.170 flat angles P-C4'-P energy: -61.832 tors. eta vs tors. theta energy: -69.575 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1237.278992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.278992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.879595 (E_RNA) where: Base-Base interactions energy: -797.554 where: short stacking energy: -337.300 Base-Backbone interact. energy: 3.681 local terms energy: -453.006820 where: bonds (distance) C4'-P energy: -115.870 bonds (distance) P-C4' energy: -112.939 flat angles C4'-P-C4' energy: -106.617 flat angles P-C4'-P energy: -53.906 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2305.598474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.598474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.321372 (E_RNA) where: Base-Base interactions energy: -1536.271 where: short stacking energy: -685.365 Base-Backbone interact. energy: -6.443 local terms energy: -769.607699 where: bonds (distance) C4'-P energy: -149.236 bonds (distance) P-C4' energy: -148.970 flat angles C4'-P-C4' energy: -160.260 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -203.237 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2225.667130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.667130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.506537 (E_RNA) where: Base-Base interactions energy: -1504.745 where: short stacking energy: -643.850 Base-Backbone interact. energy: -0.953 local terms energy: -725.808546 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -146.209 flat angles C4'-P-C4' energy: -161.305 flat angles P-C4'-P energy: -103.340 tors. eta vs tors. theta energy: -176.165 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2150.457133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.457133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.733043 (E_RNA) where: Base-Base interactions energy: -1444.560 where: short stacking energy: -628.559 Base-Backbone interact. energy: -1.833 local terms energy: -705.339296 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -134.751 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -186.685 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2030.929458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.929458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.814333 (E_RNA) where: Base-Base interactions energy: -1350.764 where: short stacking energy: -572.154 Base-Backbone interact. energy: -5.560 local terms energy: -679.490645 where: bonds (distance) C4'-P energy: -120.872 bonds (distance) P-C4' energy: -140.931 flat angles C4'-P-C4' energy: -142.461 flat angles P-C4'-P energy: -105.161 tors. eta vs tors. theta energy: -170.065 Dist. restrs. and SS energy: 4.885 (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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1901.910727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.910727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.240894 (E_RNA) where: Base-Base interactions energy: -1287.163 where: short stacking energy: -536.875 Base-Backbone interact. energy: -0.903 local terms energy: -617.175328 where: bonds (distance) C4'-P energy: -129.948 bonds (distance) P-C4' energy: -118.902 flat angles C4'-P-C4' energy: -137.786 flat angles P-C4'-P energy: -82.584 tors. eta vs tors. theta energy: -147.955 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1759.062267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.062267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.394469 (E_RNA) where: Base-Base interactions energy: -1170.707 where: short stacking energy: -501.204 Base-Backbone interact. energy: 0.272 local terms energy: -597.959217 where: bonds (distance) C4'-P energy: -121.867 bonds (distance) P-C4' energy: -112.701 flat angles C4'-P-C4' energy: -136.875 flat angles P-C4'-P energy: -88.922 tors. eta vs tors. theta energy: -137.594 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1635.683297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.683297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.020622 (E_RNA) where: Base-Base interactions energy: -1076.298 where: short stacking energy: -477.958 Base-Backbone interact. energy: 5.337 local terms energy: -573.058854 where: bonds (distance) C4'-P energy: -125.980 bonds (distance) P-C4' energy: -131.321 flat angles C4'-P-C4' energy: -126.324 flat angles P-C4'-P energy: -59.020 tors. eta vs tors. theta energy: -130.414 Dist. restrs. and SS energy: 8.337 (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: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1441.484184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.484184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.762145 (E_RNA) where: Base-Base interactions energy: -964.824 where: short stacking energy: -422.437 Base-Backbone interact. energy: -1.760 local terms energy: -485.177700 where: bonds (distance) C4'-P energy: -115.184 bonds (distance) P-C4' energy: -118.618 flat angles C4'-P-C4' energy: -105.769 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1231.829398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.829398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.318398 (E_RNA) where: Base-Base interactions energy: -813.718 where: short stacking energy: -324.045 Base-Backbone interact. energy: -2.534 local terms energy: -437.066055 where: bonds (distance) C4'-P energy: -95.502 bonds (distance) P-C4' energy: -101.710 flat angles C4'-P-C4' energy: -95.576 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -69.981 Dist. restrs. and SS energy: 21.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1207.532665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.532665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.034927 (E_RNA) where: Base-Base interactions energy: -780.208 where: short stacking energy: -306.109 Base-Backbone interact. energy: 0.593 local terms energy: -442.419799 where: bonds (distance) C4'-P energy: -95.341 bonds (distance) P-C4' energy: -95.147 flat angles C4'-P-C4' energy: -118.342 flat angles P-C4'-P energy: -58.373 tors. eta vs tors. theta energy: -75.217 Dist. restrs. and SS energy: 14.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2315.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.180195 (E_RNA) where: Base-Base interactions energy: -1548.820 where: short stacking energy: -659.558 Base-Backbone interact. energy: -9.639 local terms energy: -763.721130 where: bonds (distance) C4'-P energy: -144.831 bonds (distance) P-C4' energy: -128.371 flat angles C4'-P-C4' energy: -166.192 flat angles P-C4'-P energy: -115.337 tors. eta vs tors. theta energy: -208.989 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2253.611627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.611627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.888731 (E_RNA) where: Base-Base interactions energy: -1519.629 where: short stacking energy: -640.882 Base-Backbone interact. energy: -5.816 local terms energy: -733.443712 where: bonds (distance) C4'-P energy: -138.535 bonds (distance) P-C4' energy: -136.868 flat angles C4'-P-C4' energy: -146.434 flat angles P-C4'-P energy: -114.673 tors. eta vs tors. theta energy: -196.933 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2203.304340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.304340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.777185 (E_RNA) where: Base-Base interactions energy: -1476.998 where: short stacking energy: -649.857 Base-Backbone interact. energy: -0.772 local terms energy: -727.007435 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -132.044 flat angles C4'-P-C4' energy: -156.594 flat angles P-C4'-P energy: -106.040 tors. eta vs tors. theta energy: -206.254 Dist. restrs. and SS energy: 1.473 (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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2008.463227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.463227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.515232 (E_RNA) where: Base-Base interactions energy: -1356.505 where: short stacking energy: -574.880 Base-Backbone interact. energy: -0.186 local terms energy: -655.824099 where: bonds (distance) C4'-P energy: -138.954 bonds (distance) P-C4' energy: -130.696 flat angles C4'-P-C4' energy: -141.802 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -163.179 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1915.253679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.357402 (E_RNA) where: Base-Base interactions energy: -1280.513 where: short stacking energy: -537.087 Base-Backbone interact. energy: -1.130 local terms energy: -638.713723 where: bonds (distance) C4'-P energy: -122.673 bonds (distance) P-C4' energy: -138.211 flat angles C4'-P-C4' energy: -140.556 flat angles P-C4'-P energy: -90.478 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1756.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.441882 (E_RNA) where: Base-Base interactions energy: -1147.096 where: short stacking energy: -499.398 Base-Backbone interact. energy: 0.672 local terms energy: -620.017925 where: bonds (distance) C4'-P energy: -119.969 bonds (distance) P-C4' energy: -134.147 flat angles C4'-P-C4' energy: -146.659 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -136.796 Dist. restrs. and SS energy: 10.241 (S_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: 159 Temperature: 1.200000 Total energy: -1605.218658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.218658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.287360 (E_RNA) where: Base-Base interactions energy: -1042.417 where: short stacking energy: -457.120 Base-Backbone interact. energy: -2.994 local terms energy: -566.876034 where: bonds (distance) C4'-P energy: -108.639 bonds (distance) P-C4' energy: -132.356 flat angles C4'-P-C4' energy: -118.935 flat angles P-C4'-P energy: -79.082 tors. eta vs tors. theta energy: -127.863 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1488.273664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.186083 (E_RNA) where: Base-Base interactions energy: -973.982 where: short stacking energy: -401.696 Base-Backbone interact. energy: -1.236 local terms energy: -520.968626 where: bonds (distance) C4'-P energy: -98.840 bonds (distance) P-C4' energy: -128.671 flat angles C4'-P-C4' energy: -129.951 flat angles P-C4'-P energy: -64.138 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: 7.912 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1259.754583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.754583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.823938 (E_RNA) where: Base-Base interactions energy: -794.956 where: short stacking energy: -328.578 Base-Backbone interact. energy: -4.494 local terms energy: -489.373931 where: bonds (distance) C4'-P energy: -127.414 bonds (distance) P-C4' energy: -110.874 flat angles C4'-P-C4' energy: -131.830 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 29.069 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1203.938834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.938834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.170326 (E_RNA) where: Base-Base interactions energy: -751.277 where: short stacking energy: -331.749 Base-Backbone interact. energy: -0.655 local terms energy: -463.238095 where: bonds (distance) C4'-P energy: -113.838 bonds (distance) P-C4' energy: -124.676 flat angles C4'-P-C4' energy: -102.369 flat angles P-C4'-P energy: -55.723 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 11.231 (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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2308.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.810487 (E_RNA) where: Base-Base interactions energy: -1542.486 where: short stacking energy: -680.652 Base-Backbone interact. energy: -5.219 local terms energy: -765.105374 where: bonds (distance) C4'-P energy: -138.922 bonds (distance) P-C4' energy: -142.364 flat angles C4'-P-C4' energy: -154.077 flat angles P-C4'-P energy: -123.973 tors. eta vs tors. theta energy: -205.769 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2250.914645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.745026 (E_RNA) where: Base-Base interactions energy: -1511.652 where: short stacking energy: -643.252 Base-Backbone interact. energy: -1.110 local terms energy: -740.982594 where: bonds (distance) C4'-P energy: -133.954 bonds (distance) P-C4' energy: -150.106 flat angles C4'-P-C4' energy: -154.828 flat angles P-C4'-P energy: -107.021 tors. eta vs tors. theta energy: -195.074 Dist. restrs. and SS energy: 2.830 (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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2167.763573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.763573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.586804 (E_RNA) where: Base-Base interactions energy: -1440.823 where: short stacking energy: -646.026 Base-Backbone interact. energy: -0.863 local terms energy: -727.900998 where: bonds (distance) C4'-P energy: -124.500 bonds (distance) P-C4' energy: -143.392 flat angles C4'-P-C4' energy: -154.802 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -209.173 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2053.031114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.031114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.339087 (E_RNA) where: Base-Base interactions energy: -1406.816 where: short stacking energy: -618.144 Base-Backbone interact. energy: -0.891 local terms energy: -646.632540 where: bonds (distance) C4'-P energy: -121.750 bonds (distance) P-C4' energy: -117.680 flat angles C4'-P-C4' energy: -135.118 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -182.930 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1887.312590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.312590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.014839 (E_RNA) where: Base-Base interactions energy: -1249.740 where: short stacking energy: -542.712 Base-Backbone interact. energy: -4.055 local terms energy: -639.219596 where: bonds (distance) C4'-P energy: -133.806 bonds (distance) P-C4' energy: -132.657 flat angles C4'-P-C4' energy: -137.590 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -148.504 Dist. restrs. and SS energy: 5.702 (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: 160 Temperature: 1.150000 Total energy: -1747.186947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.186947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.343049 (E_RNA) where: Base-Base interactions energy: -1170.548 where: short stacking energy: -491.561 Base-Backbone interact. energy: 4.556 local terms energy: -602.350798 where: bonds (distance) C4'-P energy: -130.741 bonds (distance) P-C4' energy: -128.077 flat angles C4'-P-C4' energy: -129.429 flat angles P-C4'-P energy: -76.351 tors. eta vs tors. theta energy: -137.752 Dist. restrs. and SS energy: 21.156 (S_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: 160 Temperature: 1.200000 Total energy: -1613.920857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.920857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.176914 (E_RNA) where: Base-Base interactions energy: -1057.063 where: short stacking energy: -438.702 Base-Backbone interact. energy: -2.627 local terms energy: -558.487471 where: bonds (distance) C4'-P energy: -133.646 bonds (distance) P-C4' energy: -121.656 flat angles C4'-P-C4' energy: -116.182 flat angles P-C4'-P energy: -70.120 tors. eta vs tors. theta energy: -116.884 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1465.158063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.158063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.296856 (E_RNA) where: Base-Base interactions energy: -951.511 where: short stacking energy: -389.037 Base-Backbone interact. energy: 0.994 local terms energy: -521.780603 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -132.581 flat angles C4'-P-C4' energy: -131.085 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -94.772 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1274.704426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.704426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.236576 (E_RNA) where: Base-Base interactions energy: -844.294 where: short stacking energy: -347.788 Base-Backbone interact. energy: 7.340 local terms energy: -452.283022 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -114.929 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: 14.532 (S_DIST_RNA) chem. 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: -1267.819838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.819838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.026933 (E_RNA) where: Base-Base interactions energy: -795.095 where: short stacking energy: -337.934 Base-Backbone interact. energy: -2.050 local terms energy: -487.881832 where: bonds (distance) C4'-P energy: -106.916 bonds (distance) P-C4' energy: -117.116 flat angles C4'-P-C4' energy: -113.863 flat angles P-C4'-P energy: -67.342 tors. eta vs tors. theta energy: -82.645 Dist. restrs. and SS energy: 17.207 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2281.059954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.059954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.273397 (E_RNA) where: Base-Base interactions energy: -1514.340 where: short stacking energy: -659.062 Base-Backbone interact. energy: -5.629 local terms energy: -764.303919 where: bonds (distance) C4'-P energy: -147.292 bonds (distance) P-C4' energy: -136.587 flat angles C4'-P-C4' energy: -166.733 flat angles P-C4'-P energy: -101.702 tors. eta vs tors. theta energy: -211.990 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2245.434003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.434003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.300679 (E_RNA) where: Base-Base interactions energy: -1523.524 where: short stacking energy: -649.183 Base-Backbone interact. energy: -2.692 local terms energy: -724.084134 where: bonds (distance) C4'-P energy: -138.820 bonds (distance) P-C4' energy: -130.941 flat angles C4'-P-C4' energy: -163.095 flat angles P-C4'-P energy: -97.230 tors. eta vs tors. theta energy: -193.998 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2184.567067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.206571 (E_RNA) where: Base-Base interactions energy: -1473.050 where: short stacking energy: -634.149 Base-Backbone interact. energy: 3.777 local terms energy: -715.933264 where: bonds (distance) C4'-P energy: -141.747 bonds (distance) P-C4' energy: -132.166 flat angles C4'-P-C4' energy: -146.908 flat angles P-C4'-P energy: -106.337 tors. eta vs tors. theta energy: -188.775 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2017.049220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.049220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.983520 (E_RNA) where: Base-Base interactions energy: -1339.141 where: short stacking energy: -569.869 Base-Backbone interact. energy: -2.047 local terms energy: -680.795420 where: bonds (distance) C4'-P energy: -132.923 bonds (distance) P-C4' energy: -135.209 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -99.938 tors. eta vs tors. theta energy: -168.164 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1859.527455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.527455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.632931 (E_RNA) where: Base-Base interactions energy: -1267.348 where: short stacking energy: -528.880 Base-Backbone interact. energy: -2.283 local terms energy: -597.001667 where: bonds (distance) C4'-P energy: -122.721 bonds (distance) P-C4' energy: -117.180 flat angles C4'-P-C4' energy: -126.352 flat angles P-C4'-P energy: -89.772 tors. eta vs tors. theta energy: -140.977 Dist. restrs. and SS energy: 7.105 (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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1789.106436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.106436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.438009 (E_RNA) where: Base-Base interactions energy: -1188.627 where: short stacking energy: -513.134 Base-Backbone interact. energy: -4.136 local terms energy: -601.675317 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -121.600 flat angles C4'-P-C4' energy: -131.097 flat angles P-C4'-P energy: -86.702 tors. eta vs tors. theta energy: -147.400 Dist. restrs. and SS energy: 5.332 (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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1598.459970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.459970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.333024 (E_RNA) where: Base-Base interactions energy: -1027.157 where: short stacking energy: -407.092 Base-Backbone interact. energy: -5.085 local terms energy: -574.090304 where: bonds (distance) C4'-P energy: -125.379 bonds (distance) P-C4' energy: -143.719 flat angles C4'-P-C4' energy: -126.244 flat angles P-C4'-P energy: -80.781 tors. eta vs tors. theta energy: -97.967 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1340.235204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.235204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.976801 (E_RNA) where: Base-Base interactions energy: -842.193 where: short stacking energy: -377.802 Base-Backbone interact. energy: 0.395 local terms energy: -517.179311 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -117.140 flat angles C4'-P-C4' energy: -133.254 flat angles P-C4'-P energy: -80.810 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 18.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1291.567575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.425129 (E_RNA) where: Base-Base interactions energy: -838.842 where: short stacking energy: -356.668 Base-Backbone interact. energy: -0.763 local terms energy: -464.819826 where: bonds (distance) C4'-P energy: -118.135 bonds (distance) P-C4' energy: -99.371 flat angles C4'-P-C4' energy: -123.113 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1285.382407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.382407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.495476 (E_RNA) where: Base-Base interactions energy: -824.030 where: short stacking energy: -351.468 Base-Backbone interact. energy: 5.269 local terms energy: -479.734892 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -108.169 flat angles C4'-P-C4' energy: -90.624 flat angles P-C4'-P energy: -88.560 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: 13.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2302.521865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.521865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.186865 (E_RNA) where: Base-Base interactions energy: -1544.548 where: short stacking energy: -665.791 Base-Backbone interact. energy: -1.271 local terms energy: -760.368321 where: bonds (distance) C4'-P energy: -139.871 bonds (distance) P-C4' energy: -146.578 flat angles C4'-P-C4' energy: -154.229 flat angles P-C4'-P energy: -113.694 tors. eta vs tors. theta energy: -205.997 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2213.149038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.149038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.641183 (E_RNA) where: Base-Base interactions energy: -1497.154 where: short stacking energy: -622.348 Base-Backbone interact. energy: -3.242 local terms energy: -714.245142 where: bonds (distance) C4'-P energy: -132.794 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -154.893 flat angles P-C4'-P energy: -102.297 tors. eta vs tors. theta energy: -180.816 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2170.288577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.288577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.816603 (E_RNA) where: Base-Base interactions energy: -1424.245 where: short stacking energy: -632.139 Base-Backbone interact. energy: -2.766 local terms energy: -744.805632 where: bonds (distance) C4'-P energy: -134.907 bonds (distance) P-C4' energy: -141.728 flat angles C4'-P-C4' energy: -161.518 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -205.180 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2024.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.943346 (E_RNA) where: Base-Base interactions energy: -1371.807 where: short stacking energy: -592.306 Base-Backbone interact. energy: -0.678 local terms energy: -654.458758 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -131.194 flat angles C4'-P-C4' energy: -145.142 flat angles P-C4'-P energy: -87.762 tors. eta vs tors. theta energy: -170.591 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1861.328992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.328992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.856850 (E_RNA) where: Base-Base interactions energy: -1240.794 where: short stacking energy: -529.764 Base-Backbone interact. energy: 0.678 local terms energy: -626.741629 where: bonds (distance) C4'-P energy: -123.679 bonds (distance) P-C4' energy: -124.418 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -97.411 tors. eta vs tors. theta energy: -143.134 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1789.825288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.825288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.949614 (E_RNA) where: Base-Base interactions energy: -1189.614 where: short stacking energy: -503.874 Base-Backbone interact. energy: 1.050 local terms energy: -614.385682 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -120.313 flat angles C4'-P-C4' energy: -147.748 flat angles P-C4'-P energy: -99.606 tors. eta vs tors. theta energy: -137.649 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1599.902339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.902339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.125858 (E_RNA) where: Base-Base interactions energy: -1070.123 where: short stacking energy: -454.281 Base-Backbone interact. energy: 1.502 local terms energy: -535.505440 where: bonds (distance) C4'-P energy: -100.243 bonds (distance) P-C4' energy: -116.405 flat angles C4'-P-C4' energy: -125.594 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -118.482 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1364.300092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.300092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.956960 (E_RNA) where: Base-Base interactions energy: -910.139 where: short stacking energy: -387.247 Base-Backbone interact. energy: -3.642 local terms energy: -463.176316 where: bonds (distance) C4'-P energy: -89.806 bonds (distance) P-C4' energy: -104.144 flat angles C4'-P-C4' energy: -111.997 flat angles P-C4'-P energy: -78.604 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 12.657 (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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1324.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.763038 (E_RNA) where: Base-Base interactions energy: -824.284 where: short stacking energy: -354.167 Base-Backbone interact. energy: 3.745 local terms energy: -514.224063 where: bonds (distance) C4'-P energy: -126.336 bonds (distance) P-C4' energy: -117.181 flat angles C4'-P-C4' energy: -103.475 flat angles P-C4'-P energy: -77.706 tors. eta vs tors. theta energy: -89.526 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1274.775692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.775692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.825830 (E_RNA) where: Base-Base interactions energy: -797.504 where: short stacking energy: -346.738 Base-Backbone interact. energy: 3.311 local terms energy: -504.632971 where: bonds (distance) C4'-P energy: -120.074 bonds (distance) P-C4' energy: -118.178 flat angles C4'-P-C4' energy: -110.036 flat angles P-C4'-P energy: -79.492 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 24.050 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2279.365312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.365312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.790812 (E_RNA) where: Base-Base interactions energy: -1548.984 where: short stacking energy: -660.594 Base-Backbone interact. energy: -4.630 local terms energy: -730.177580 where: bonds (distance) C4'-P energy: -136.210 bonds (distance) P-C4' energy: -137.200 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -93.164 tors. eta vs tors. theta energy: -208.505 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2221.214178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.214178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.023172 (E_RNA) where: Base-Base interactions energy: -1490.050 where: short stacking energy: -664.462 Base-Backbone interact. energy: -2.433 local terms energy: -730.541136 where: bonds (distance) C4'-P energy: -131.447 bonds (distance) P-C4' energy: -133.995 flat angles C4'-P-C4' energy: -149.060 flat angles P-C4'-P energy: -101.960 tors. eta vs tors. theta energy: -214.079 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2164.794095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.460737 (E_RNA) where: Base-Base interactions energy: -1479.511 where: short stacking energy: -632.694 Base-Backbone interact. energy: 4.274 local terms energy: -692.223523 where: bonds (distance) C4'-P energy: -137.657 bonds (distance) P-C4' energy: -134.394 flat angles C4'-P-C4' energy: -144.219 flat angles P-C4'-P energy: -93.895 tors. eta vs tors. theta energy: -182.059 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2064.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.126185 (E_RNA) where: Base-Base interactions energy: -1416.487 where: short stacking energy: -590.421 Base-Backbone interact. energy: 0.752 local terms energy: -650.391176 where: bonds (distance) C4'-P energy: -121.186 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -92.111 tors. eta vs tors. theta energy: -163.684 Dist. restrs. and SS energy: 1.255 (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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1850.332640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.332640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.506881 (E_RNA) where: Base-Base interactions energy: -1236.753 where: short stacking energy: -533.263 Base-Backbone interact. energy: -0.990 local terms energy: -621.763133 where: bonds (distance) C4'-P energy: -107.346 bonds (distance) P-C4' energy: -129.862 flat angles C4'-P-C4' energy: -138.081 flat angles P-C4'-P energy: -87.823 tors. eta vs tors. theta energy: -158.651 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1821.425503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.425503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.915118 (E_RNA) where: Base-Base interactions energy: -1226.947 where: short stacking energy: -514.067 Base-Backbone interact. energy: 2.269 local terms energy: -600.237676 where: bonds (distance) C4'-P energy: -112.199 bonds (distance) P-C4' energy: -128.925 flat angles C4'-P-C4' energy: -139.067 flat angles P-C4'-P energy: -65.653 tors. eta vs tors. theta energy: -154.394 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1600.183454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.183454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.262308 (E_RNA) where: Base-Base interactions energy: -1068.192 where: short stacking energy: -452.698 Base-Backbone interact. energy: 1.249 local terms energy: -538.319838 where: bonds (distance) C4'-P energy: -95.880 bonds (distance) P-C4' energy: -117.299 flat angles C4'-P-C4' energy: -139.962 flat angles P-C4'-P energy: -77.469 tors. eta vs tors. theta energy: -107.710 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1446.651976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.829325 (E_RNA) where: Base-Base interactions energy: -941.411 where: short stacking energy: -407.428 Base-Backbone interact. energy: 0.239 local terms energy: -515.656759 where: bonds (distance) C4'-P energy: -101.457 bonds (distance) P-C4' energy: -112.163 flat angles C4'-P-C4' energy: -111.649 flat angles P-C4'-P energy: -73.332 tors. eta vs tors. theta energy: -117.056 Dist. restrs. and SS energy: 10.177 (S_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: 163 Temperature: 1.300000 Total energy: -1223.273043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.252351 (E_RNA) where: Base-Base interactions energy: -779.855 where: short stacking energy: -315.053 Base-Backbone interact. energy: 2.977 local terms energy: -470.375007 where: bonds (distance) C4'-P energy: -103.483 bonds (distance) P-C4' energy: -114.051 flat angles C4'-P-C4' energy: -122.500 flat angles P-C4'-P energy: -70.629 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 23.979 (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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1347.551882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.551882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.893719 (E_RNA) where: Base-Base interactions energy: -866.289 where: short stacking energy: -375.501 Base-Backbone interact. energy: 3.570 local terms energy: -493.174339 where: bonds (distance) C4'-P energy: -103.402 bonds (distance) P-C4' energy: -131.837 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -75.101 tors. eta vs tors. theta energy: -84.639 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2296.419452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.419452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.036529 (E_RNA) where: Base-Base interactions energy: -1547.145 where: short stacking energy: -674.859 Base-Backbone interact. energy: -5.674 local terms energy: -748.217871 where: bonds (distance) C4'-P energy: -139.379 bonds (distance) P-C4' energy: -126.831 flat angles C4'-P-C4' energy: -158.316 flat angles P-C4'-P energy: -116.948 tors. eta vs tors. theta energy: -206.744 Dist. restrs. and SS energy: 4.617 (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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2242.072672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.072672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.905457 (E_RNA) where: Base-Base interactions energy: -1511.957 where: short stacking energy: -684.527 Base-Backbone interact. energy: 0.299 local terms energy: -732.247423 where: bonds (distance) C4'-P energy: -126.747 bonds (distance) P-C4' energy: -119.719 flat angles C4'-P-C4' energy: -157.082 flat angles P-C4'-P energy: -110.615 tors. eta vs tors. theta energy: -218.084 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2214.815826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.815826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.948422 (E_RNA) where: Base-Base interactions energy: -1519.238 where: short stacking energy: -627.759 Base-Backbone interact. energy: -0.751 local terms energy: -696.959518 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -141.762 flat angles C4'-P-C4' energy: -153.440 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -175.055 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2082.808724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.808724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.849678 (E_RNA) where: Base-Base interactions energy: -1414.656 where: short stacking energy: -631.059 Base-Backbone interact. energy: -2.089 local terms energy: -670.104427 where: bonds (distance) C4'-P energy: -125.956 bonds (distance) P-C4' energy: -139.985 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -87.692 tors. eta vs tors. theta energy: -179.437 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1871.941753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.941753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.063487 (E_RNA) where: Base-Base interactions energy: -1241.762 where: short stacking energy: -567.726 Base-Backbone interact. energy: -0.051 local terms energy: -634.251108 where: bonds (distance) C4'-P energy: -133.304 bonds (distance) P-C4' energy: -120.193 flat angles C4'-P-C4' energy: -145.459 flat angles P-C4'-P energy: -77.818 tors. eta vs tors. theta energy: -157.477 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1816.603512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.958862 (E_RNA) where: Base-Base interactions energy: -1220.780 where: short stacking energy: -543.028 Base-Backbone interact. energy: 0.227 local terms energy: -600.405858 where: bonds (distance) C4'-P energy: -119.155 bonds (distance) P-C4' energy: -115.437 flat angles C4'-P-C4' energy: -124.980 flat angles P-C4'-P energy: -99.968 tors. eta vs tors. theta energy: -140.865 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1596.950101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.356848 (E_RNA) where: Base-Base interactions energy: -1064.302 where: short stacking energy: -449.996 Base-Backbone interact. energy: -4.365 local terms energy: -534.690407 where: bonds (distance) C4'-P energy: -105.126 bonds (distance) P-C4' energy: -119.338 flat angles C4'-P-C4' energy: -124.856 flat angles P-C4'-P energy: -73.599 tors. eta vs tors. theta energy: -111.772 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1449.822842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.822842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.102105 (E_RNA) where: Base-Base interactions energy: -943.465 where: short stacking energy: -406.783 Base-Backbone interact. energy: -1.630 local terms energy: -514.006596 where: bonds (distance) C4'-P energy: -105.601 bonds (distance) P-C4' energy: -127.524 flat angles C4'-P-C4' energy: -113.087 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -100.193 Dist. restrs. and SS energy: 9.279 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1329.583300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.583300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.987037 (E_RNA) where: Base-Base interactions energy: -845.420 where: short stacking energy: -358.004 Base-Backbone interact. energy: -2.162 local terms energy: -497.404614 where: bonds (distance) C4'-P energy: -131.518 bonds (distance) P-C4' energy: -128.294 flat angles C4'-P-C4' energy: -100.019 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: 15.404 (S_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: 164 Temperature: 1.350000 Total energy: -1195.958306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.727115 (E_RNA) where: Base-Base interactions energy: -757.139 where: short stacking energy: -333.637 Base-Backbone interact. energy: -6.353 local terms energy: -446.235105 where: bonds (distance) C4'-P energy: -91.203 bonds (distance) P-C4' energy: -107.854 flat angles C4'-P-C4' energy: -112.667 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 13.769 (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: 165 Temperature: 0.900000 Total energy: -2298.223395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.223395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.418364 (E_RNA) where: Base-Base interactions energy: -1557.601 where: short stacking energy: -670.669 Base-Backbone interact. energy: -0.272 local terms energy: -743.544534 where: bonds (distance) C4'-P energy: -136.734 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -164.366 flat angles P-C4'-P energy: -116.053 tors. eta vs tors. theta energy: -194.539 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2225.113636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.113636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.474596 (E_RNA) where: Base-Base interactions energy: -1502.868 where: short stacking energy: -674.390 Base-Backbone interact. energy: -2.131 local terms energy: -722.475443 where: bonds (distance) C4'-P energy: -119.359 bonds (distance) P-C4' energy: -133.643 flat angles C4'-P-C4' energy: -154.322 flat angles P-C4'-P energy: -110.792 tors. eta vs tors. theta energy: -204.360 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2202.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.192900 (E_RNA) where: Base-Base interactions energy: -1488.000 where: short stacking energy: -649.457 Base-Backbone interact. energy: -2.865 local terms energy: -714.328503 where: bonds (distance) C4'-P energy: -127.191 bonds (distance) P-C4' energy: -144.667 flat angles C4'-P-C4' energy: -154.016 flat angles P-C4'-P energy: -112.024 tors. eta vs tors. theta energy: -176.430 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2067.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.716063 (E_RNA) where: Base-Base interactions energy: -1426.107 where: short stacking energy: -602.617 Base-Backbone interact. energy: -3.260 local terms energy: -641.348572 where: bonds (distance) C4'-P energy: -115.002 bonds (distance) P-C4' energy: -127.599 flat angles C4'-P-C4' energy: -146.884 flat angles P-C4'-P energy: -87.135 tors. eta vs tors. theta energy: -164.728 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1896.441135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.441135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.053136 (E_RNA) where: Base-Base interactions energy: -1240.221 where: short stacking energy: -554.941 Base-Backbone interact. energy: -5.665 local terms energy: -657.167705 where: bonds (distance) C4'-P energy: -121.248 bonds (distance) P-C4' energy: -138.925 flat angles C4'-P-C4' energy: -134.252 flat angles P-C4'-P energy: -96.852 tors. eta vs tors. theta energy: -165.890 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1755.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.817805 (E_RNA) where: Base-Base interactions energy: -1173.903 where: short stacking energy: -489.488 Base-Backbone interact. energy: -1.899 local terms energy: -595.016269 where: bonds (distance) C4'-P energy: -118.780 bonds (distance) P-C4' energy: -125.970 flat angles C4'-P-C4' energy: -139.450 flat angles P-C4'-P energy: -82.134 tors. eta vs tors. theta energy: -128.682 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1663.780323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.780323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.085798 (E_RNA) where: Base-Base interactions energy: -1144.500 where: short stacking energy: -464.185 Base-Backbone interact. energy: -1.830 local terms energy: -523.755175 where: bonds (distance) C4'-P energy: -100.559 bonds (distance) P-C4' energy: -112.302 flat angles C4'-P-C4' energy: -122.118 flat angles P-C4'-P energy: -73.047 tors. eta vs tors. theta energy: -115.729 Dist. restrs. and SS energy: 6.305 (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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1419.524766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.524766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.914776 (E_RNA) where: Base-Base interactions energy: -933.821 where: short stacking energy: -406.432 Base-Backbone interact. energy: -2.352 local terms energy: -495.741357 where: bonds (distance) C4'-P energy: -89.842 bonds (distance) P-C4' energy: -122.706 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -65.974 tors. eta vs tors. theta energy: -101.497 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1332.318487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.318487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.518929 (E_RNA) where: Base-Base interactions energy: -844.170 where: short stacking energy: -367.053 Base-Backbone interact. energy: 4.067 local terms energy: -509.415887 where: bonds (distance) C4'-P energy: -96.223 bonds (distance) P-C4' energy: -125.258 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -66.998 tors. eta vs tors. theta energy: -86.299 Dist. restrs. and SS energy: 17.200 (S_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: 165 Temperature: 1.350000 Total energy: -1199.105185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.105185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.533310 (E_RNA) where: Base-Base interactions energy: -765.217 where: short stacking energy: -281.391 Base-Backbone interact. energy: 3.646 local terms energy: -446.961760 where: bonds (distance) C4'-P energy: -113.855 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -105.281 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 9.428 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2287.583719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.583719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.086400 (E_RNA) where: Base-Base interactions energy: -1546.656 where: short stacking energy: -636.283 Base-Backbone interact. energy: -2.499 local terms energy: -741.931231 where: bonds (distance) C4'-P energy: -145.249 bonds (distance) P-C4' energy: -132.030 flat angles C4'-P-C4' energy: -155.726 flat angles P-C4'-P energy: -111.059 tors. eta vs tors. theta energy: -197.867 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2257.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.444939 (E_RNA) where: Base-Base interactions energy: -1518.337 where: short stacking energy: -668.505 Base-Backbone interact. energy: -0.116 local terms energy: -740.991852 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -129.375 flat angles C4'-P-C4' energy: -157.071 flat angles P-C4'-P energy: -100.523 tors. eta vs tors. theta energy: -215.546 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2173.560123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.560123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.924618 (E_RNA) where: Base-Base interactions energy: -1478.445 where: short stacking energy: -609.743 Base-Backbone interact. energy: -4.551 local terms energy: -692.928436 where: bonds (distance) C4'-P energy: -122.597 bonds (distance) P-C4' energy: -138.433 flat angles C4'-P-C4' energy: -143.660 flat angles P-C4'-P energy: -107.644 tors. eta vs tors. theta energy: -180.595 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2075.072839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.072839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.894557 (E_RNA) where: Base-Base interactions energy: -1411.119 where: short stacking energy: -598.686 Base-Backbone interact. energy: -2.632 local terms energy: -664.144451 where: bonds (distance) C4'-P energy: -119.949 bonds (distance) P-C4' energy: -120.932 flat angles C4'-P-C4' energy: -136.978 flat angles P-C4'-P energy: -99.652 tors. eta vs tors. theta energy: -186.634 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1858.113297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.113297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.211405 (E_RNA) where: Base-Base interactions energy: -1236.866 where: short stacking energy: -522.703 Base-Backbone interact. energy: -0.240 local terms energy: -625.105192 where: bonds (distance) C4'-P energy: -117.702 bonds (distance) P-C4' energy: -130.161 flat angles C4'-P-C4' energy: -129.878 flat angles P-C4'-P energy: -102.495 tors. eta vs tors. theta energy: -144.869 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1809.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.657875 (E_RNA) where: Base-Base interactions energy: -1200.202 where: short stacking energy: -525.816 Base-Backbone interact. energy: -3.621 local terms energy: -613.834094 where: bonds (distance) C4'-P energy: -124.776 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -132.527 flat angles P-C4'-P energy: -91.186 tors. eta vs tors. theta energy: -150.025 Dist. restrs. and SS energy: 8.418 (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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1668.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.507545 (E_RNA) where: Base-Base interactions energy: -1088.521 where: short stacking energy: -444.802 Base-Backbone interact. energy: -2.795 local terms energy: -583.192060 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -126.357 flat angles C4'-P-C4' energy: -126.942 flat angles P-C4'-P energy: -92.367 tors. eta vs tors. theta energy: -121.330 Dist. restrs. and SS energy: 6.321 (S_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: 166 Temperature: 1.250000 Total energy: -1427.554190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.554190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.294814 (E_RNA) where: Base-Base interactions energy: -918.009 where: short stacking energy: -386.207 Base-Backbone interact. energy: -4.299 local terms energy: -512.987136 where: bonds (distance) C4'-P energy: -102.322 bonds (distance) P-C4' energy: -122.619 flat angles C4'-P-C4' energy: -120.532 flat angles P-C4'-P energy: -76.934 tors. eta vs tors. theta energy: -90.580 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1296.081797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.081797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.461663 (E_RNA) where: Base-Base interactions energy: -879.103 where: short stacking energy: -377.817 Base-Backbone interact. energy: -3.305 local terms energy: -425.053042 where: bonds (distance) C4'-P energy: -110.446 bonds (distance) P-C4' energy: -81.844 flat angles C4'-P-C4' energy: -95.125 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1287.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.302101 (E_RNA) where: Base-Base interactions energy: -823.375 where: short stacking energy: -371.942 Base-Backbone interact. energy: 1.656 local terms energy: -477.582776 where: bonds (distance) C4'-P energy: -87.129 bonds (distance) P-C4' energy: -124.315 flat angles C4'-P-C4' energy: -111.360 flat angles P-C4'-P energy: -80.164 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2281.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.561450 (E_RNA) where: Base-Base interactions energy: -1537.796 where: short stacking energy: -657.942 Base-Backbone interact. energy: -2.594 local terms energy: -744.171837 where: bonds (distance) C4'-P energy: -125.753 bonds (distance) P-C4' energy: -147.040 flat angles C4'-P-C4' energy: -163.196 flat angles P-C4'-P energy: -100.834 tors. eta vs tors. theta energy: -207.349 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2262.605213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.605213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.324768 (E_RNA) where: Base-Base interactions energy: -1507.873 where: short stacking energy: -662.600 Base-Backbone interact. energy: -1.845 local terms energy: -754.607551 where: bonds (distance) C4'-P energy: -136.672 bonds (distance) P-C4' energy: -126.412 flat angles C4'-P-C4' energy: -156.985 flat angles P-C4'-P energy: -111.472 tors. eta vs tors. theta energy: -223.067 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2184.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.114997 (E_RNA) where: Base-Base interactions energy: -1467.655 where: short stacking energy: -632.166 Base-Backbone interact. energy: -4.602 local terms energy: -714.858717 where: bonds (distance) C4'-P energy: -153.814 bonds (distance) P-C4' energy: -141.964 flat angles C4'-P-C4' energy: -129.038 flat angles P-C4'-P energy: -98.725 tors. eta vs tors. theta energy: -191.318 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2039.358769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.358769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.994472 (E_RNA) where: Base-Base interactions energy: -1388.991 where: short stacking energy: -569.577 Base-Backbone interact. energy: 0.608 local terms energy: -656.611489 where: bonds (distance) C4'-P energy: -132.641 bonds (distance) P-C4' energy: -117.371 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -82.273 tors. eta vs tors. theta energy: -178.219 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1895.346471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.346471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.914029 (E_RNA) where: Base-Base interactions energy: -1247.294 where: short stacking energy: -539.963 Base-Backbone interact. energy: -1.633 local terms energy: -650.987232 where: bonds (distance) C4'-P energy: -125.144 bonds (distance) P-C4' energy: -128.998 flat angles C4'-P-C4' energy: -139.574 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -157.932 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1818.248393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.248393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.049111 (E_RNA) where: Base-Base interactions energy: -1212.564 where: short stacking energy: -496.889 Base-Backbone interact. energy: 0.921 local terms energy: -618.405930 where: bonds (distance) C4'-P energy: -116.772 bonds (distance) P-C4' energy: -131.055 flat angles C4'-P-C4' energy: -124.724 flat angles P-C4'-P energy: -84.718 tors. eta vs tors. theta energy: -161.136 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1644.952499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.952499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.097548 (E_RNA) where: Base-Base interactions energy: -1089.302 where: short stacking energy: -465.692 Base-Backbone interact. energy: -0.056 local terms energy: -560.738974 where: bonds (distance) C4'-P energy: -123.043 bonds (distance) P-C4' energy: -111.492 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -75.626 tors. eta vs tors. theta energy: -119.244 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1405.945718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.945718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.330860 (E_RNA) where: Base-Base interactions energy: -916.009 where: short stacking energy: -394.512 Base-Backbone interact. energy: -3.646 local terms energy: -499.676273 where: bonds (distance) C4'-P energy: -109.525 bonds (distance) P-C4' energy: -106.363 flat angles C4'-P-C4' energy: -124.636 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -98.670 Dist. restrs. and SS energy: 13.385 (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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1352.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.248329 (E_RNA) where: Base-Base interactions energy: -871.911 where: short stacking energy: -393.009 Base-Backbone interact. energy: -1.831 local terms energy: -493.506773 where: bonds (distance) C4'-P energy: -129.627 bonds (distance) P-C4' energy: -105.539 flat angles C4'-P-C4' energy: -112.113 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -88.534 Dist. restrs. and SS energy: 15.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1289.303031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.303031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.012882 (E_RNA) where: Base-Base interactions energy: -850.428 where: short stacking energy: -355.860 Base-Backbone interact. energy: 4.395 local terms energy: -454.979805 where: bonds (distance) C4'-P energy: -104.188 bonds (distance) P-C4' energy: -115.049 flat angles C4'-P-C4' energy: -104.920 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: 11.710 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2315.505333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.505333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.259631 (E_RNA) where: Base-Base interactions energy: -1569.270 where: short stacking energy: -683.012 Base-Backbone interact. energy: -4.082 local terms energy: -744.907536 where: bonds (distance) C4'-P energy: -128.570 bonds (distance) P-C4' energy: -144.716 flat angles C4'-P-C4' energy: -155.184 flat angles P-C4'-P energy: -115.240 tors. eta vs tors. theta energy: -201.198 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2252.207520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.207520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.656633 (E_RNA) where: Base-Base interactions energy: -1503.457 where: short stacking energy: -659.468 Base-Backbone interact. energy: 0.975 local terms energy: -751.174374 where: bonds (distance) C4'-P energy: -139.247 bonds (distance) P-C4' energy: -142.951 flat angles C4'-P-C4' energy: -153.018 flat angles P-C4'-P energy: -102.067 tors. eta vs tors. theta energy: -213.892 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2123.382932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.646984 (E_RNA) where: Base-Base interactions energy: -1436.461 where: short stacking energy: -606.544 Base-Backbone interact. energy: -3.949 local terms energy: -688.237749 where: bonds (distance) C4'-P energy: -126.299 bonds (distance) P-C4' energy: -127.839 flat angles C4'-P-C4' energy: -157.240 flat angles P-C4'-P energy: -99.077 tors. eta vs tors. theta energy: -177.783 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2067.088446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.088446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.848721 (E_RNA) where: Base-Base interactions energy: -1359.859 where: short stacking energy: -584.516 Base-Backbone interact. energy: -3.269 local terms energy: -708.720523 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -130.891 flat angles C4'-P-C4' energy: -164.829 flat angles P-C4'-P energy: -104.549 tors. eta vs tors. theta energy: -176.215 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1905.364353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.364353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.147026 (E_RNA) where: Base-Base interactions energy: -1291.249 where: short stacking energy: -558.763 Base-Backbone interact. energy: -3.451 local terms energy: -620.446680 where: bonds (distance) C4'-P energy: -115.058 bonds (distance) P-C4' energy: -133.701 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -76.395 tors. eta vs tors. theta energy: -167.092 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1816.780985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.780985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.758364 (E_RNA) where: Base-Base interactions energy: -1200.852 where: short stacking energy: -517.686 Base-Backbone interact. energy: -4.596 local terms energy: -616.310550 where: bonds (distance) C4'-P energy: -103.536 bonds (distance) P-C4' energy: -136.779 flat angles C4'-P-C4' energy: -138.402 flat angles P-C4'-P energy: -86.227 tors. eta vs tors. theta energy: -151.366 Dist. restrs. and SS energy: 4.977 (S_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: 168 Temperature: 1.200000 Total energy: -1627.649174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.649174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.285876 (E_RNA) where: Base-Base interactions energy: -1087.689 where: short stacking energy: -463.838 Base-Backbone interact. energy: 7.270 local terms energy: -552.866836 where: bonds (distance) C4'-P energy: -131.814 bonds (distance) P-C4' energy: -98.315 flat angles C4'-P-C4' energy: -133.727 flat angles P-C4'-P energy: -73.879 tors. eta vs tors. theta energy: -115.132 Dist. restrs. and SS energy: 5.637 (S_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: 168 Temperature: 1.250000 Total energy: -1489.552795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.552795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.248924 (E_RNA) where: Base-Base interactions energy: -974.106 where: short stacking energy: -427.691 Base-Backbone interact. energy: 6.115 local terms energy: -530.257704 where: bonds (distance) C4'-P energy: -103.190 bonds (distance) P-C4' energy: -115.315 flat angles C4'-P-C4' energy: -126.916 flat angles P-C4'-P energy: -79.779 tors. eta vs tors. theta energy: -105.057 Dist. restrs. and SS energy: 8.696 (S_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: 168 Temperature: 1.300000 Total energy: -1314.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.066906 (E_RNA) where: Base-Base interactions energy: -848.045 where: short stacking energy: -363.844 Base-Backbone interact. energy: 2.342 local terms energy: -481.364225 where: bonds (distance) C4'-P energy: -111.998 bonds (distance) P-C4' energy: -118.205 flat angles C4'-P-C4' energy: -99.770 flat angles P-C4'-P energy: -73.867 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 12.453 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1203.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.232967 (E_RNA) where: Base-Base interactions energy: -765.220 where: short stacking energy: -347.126 Base-Backbone interact. energy: 4.658 local terms energy: -465.671839 where: bonds (distance) C4'-P energy: -103.904 bonds (distance) P-C4' energy: -123.978 flat angles C4'-P-C4' energy: -104.390 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 22.451 (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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2308.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.260002 (E_RNA) where: Base-Base interactions energy: -1571.412 where: short stacking energy: -680.114 Base-Backbone interact. energy: -7.850 local terms energy: -732.998366 where: bonds (distance) C4'-P energy: -113.992 bonds (distance) P-C4' energy: -136.952 flat angles C4'-P-C4' energy: -172.732 flat angles P-C4'-P energy: -103.486 tors. eta vs tors. theta energy: -205.837 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2280.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.832865 (E_RNA) where: Base-Base interactions energy: -1516.844 where: short stacking energy: -679.764 Base-Backbone interact. energy: -4.364 local terms energy: -761.624459 where: bonds (distance) C4'-P energy: -144.558 bonds (distance) P-C4' energy: -145.054 flat angles C4'-P-C4' energy: -140.781 flat angles P-C4'-P energy: -110.568 tors. eta vs tors. theta energy: -220.663 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2153.583243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.583243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.801967 (E_RNA) where: Base-Base interactions energy: -1471.279 where: short stacking energy: -625.356 Base-Backbone interact. energy: -5.766 local terms energy: -681.756126 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -124.983 flat angles C4'-P-C4' energy: -161.431 flat angles P-C4'-P energy: -91.535 tors. eta vs tors. theta energy: -182.074 Dist. restrs. and SS energy: 5.219 (S_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: 169 Temperature: 1.050000 Total energy: -2088.937698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.937698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.044858 (E_RNA) where: Base-Base interactions energy: -1392.100 where: short stacking energy: -594.074 Base-Backbone interact. energy: -0.888 local terms energy: -698.057604 where: bonds (distance) C4'-P energy: -149.493 bonds (distance) P-C4' energy: -141.939 flat angles C4'-P-C4' energy: -132.033 flat angles P-C4'-P energy: -93.160 tors. eta vs tors. theta energy: -181.434 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1950.286493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.286493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.416413 (E_RNA) where: Base-Base interactions energy: -1340.715 where: short stacking energy: -581.584 Base-Backbone interact. energy: -2.501 local terms energy: -620.200787 where: bonds (distance) C4'-P energy: -101.688 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -135.064 flat angles P-C4'-P energy: -98.397 tors. eta vs tors. theta energy: -169.864 Dist. restrs. and SS energy: 13.130 (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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1816.013208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.684966 (E_RNA) where: Base-Base interactions energy: -1180.045 where: short stacking energy: -516.308 Base-Backbone interact. energy: -3.884 local terms energy: -636.755648 where: bonds (distance) C4'-P energy: -109.580 bonds (distance) P-C4' energy: -153.526 flat angles C4'-P-C4' energy: -145.001 flat angles P-C4'-P energy: -80.718 tors. eta vs tors. theta energy: -147.931 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1626.886378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.886378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.161843 (E_RNA) where: Base-Base interactions energy: -1070.378 where: short stacking energy: -467.360 Base-Backbone interact. energy: 2.820 local terms energy: -561.603606 where: bonds (distance) C4'-P energy: -103.002 bonds (distance) P-C4' energy: -118.472 flat angles C4'-P-C4' energy: -140.550 flat angles P-C4'-P energy: -74.406 tors. eta vs tors. theta energy: -125.174 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1476.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.302557 (E_RNA) where: Base-Base interactions energy: -977.738 where: short stacking energy: -428.116 Base-Backbone interact. energy: -0.451 local terms energy: -506.113224 where: bonds (distance) C4'-P energy: -115.122 bonds (distance) P-C4' energy: -96.579 flat angles C4'-P-C4' energy: -121.669 flat angles P-C4'-P energy: -90.326 tors. eta vs tors. theta energy: -82.417 Dist. restrs. and SS energy: 7.633 (S_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: 169 Temperature: 1.300000 Total energy: -1373.731242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.731242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.817985 (E_RNA) where: Base-Base interactions energy: -898.032 where: short stacking energy: -385.430 Base-Backbone interact. energy: 6.175 local terms energy: -493.961165 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -115.048 flat angles C4'-P-C4' energy: -118.889 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: 12.087 (S_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: 169 Temperature: 1.350000 Total energy: -1136.330210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.330210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.031803 (E_RNA) where: Base-Base interactions energy: -729.001 where: short stacking energy: -315.602 Base-Backbone interact. energy: 1.252 local terms energy: -426.282959 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -100.659 flat angles C4'-P-C4' energy: -106.998 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 17.702 (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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2295.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.050740 (E_RNA) where: Base-Base interactions energy: -1545.362 where: short stacking energy: -666.479 Base-Backbone interact. energy: -6.013 local terms energy: -747.674987 where: bonds (distance) C4'-P energy: -150.929 bonds (distance) P-C4' energy: -138.566 flat angles C4'-P-C4' energy: -149.051 flat angles P-C4'-P energy: -105.294 tors. eta vs tors. theta energy: -203.835 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2248.491340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.491340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.835497 (E_RNA) where: Base-Base interactions energy: -1493.915 where: short stacking energy: -648.820 Base-Backbone interact. energy: -1.319 local terms energy: -754.601650 where: bonds (distance) C4'-P energy: -149.961 bonds (distance) P-C4' energy: -130.269 flat angles C4'-P-C4' energy: -155.678 flat angles P-C4'-P energy: -107.722 tors. eta vs tors. theta energy: -210.972 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2171.440830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.440830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.609502 (E_RNA) where: Base-Base interactions energy: -1473.890 where: short stacking energy: -615.584 Base-Backbone interact. energy: 0.370 local terms energy: -701.090047 where: bonds (distance) C4'-P energy: -132.051 bonds (distance) P-C4' energy: -139.140 flat angles C4'-P-C4' energy: -143.448 flat angles P-C4'-P energy: -102.733 tors. eta vs tors. theta energy: -183.718 Dist. restrs. and SS energy: 3.169 (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: 170 Temperature: 1.050000 Total energy: -2089.383307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.383307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.375763 (E_RNA) where: Base-Base interactions energy: -1373.937 where: short stacking energy: -593.502 Base-Backbone interact. energy: 1.422 local terms energy: -718.861338 where: bonds (distance) C4'-P energy: -140.506 bonds (distance) P-C4' energy: -146.002 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -104.774 tors. eta vs tors. theta energy: -184.379 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1979.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.792603 (E_RNA) where: Base-Base interactions energy: -1350.016 where: short stacking energy: -603.251 Base-Backbone interact. energy: -1.417 local terms energy: -638.358966 where: bonds (distance) C4'-P energy: -105.815 bonds (distance) P-C4' energy: -129.166 flat angles C4'-P-C4' energy: -139.774 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -180.008 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1789.766824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.766824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.359762 (E_RNA) where: Base-Base interactions energy: -1184.139 where: short stacking energy: -513.182 Base-Backbone interact. energy: -1.752 local terms energy: -609.468195 where: bonds (distance) C4'-P energy: -123.551 bonds (distance) P-C4' energy: -128.914 flat angles C4'-P-C4' energy: -135.197 flat angles P-C4'-P energy: -78.075 tors. eta vs tors. theta energy: -143.731 Dist. restrs. and SS energy: 5.593 (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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1587.840035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.391843 (E_RNA) where: Base-Base interactions energy: -1051.057 where: short stacking energy: -441.010 Base-Backbone interact. energy: 3.705 local terms energy: -544.039676 where: bonds (distance) C4'-P energy: -103.295 bonds (distance) P-C4' energy: -129.835 flat angles C4'-P-C4' energy: -107.190 flat angles P-C4'-P energy: -88.105 tors. eta vs tors. theta energy: -115.615 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1493.732571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.732571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.587975 (E_RNA) where: Base-Base interactions energy: -964.222 where: short stacking energy: -401.645 Base-Backbone interact. energy: 0.734 local terms energy: -539.100209 where: bonds (distance) C4'-P energy: -114.659 bonds (distance) P-C4' energy: -130.890 flat angles C4'-P-C4' energy: -115.149 flat angles P-C4'-P energy: -75.993 tors. eta vs tors. theta energy: -102.409 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1315.705616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.705616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.992433 (E_RNA) where: Base-Base interactions energy: -812.728 where: short stacking energy: -351.899 Base-Backbone interact. energy: 2.596 local terms energy: -515.860334 where: bonds (distance) C4'-P energy: -107.918 bonds (distance) P-C4' energy: -129.444 flat angles C4'-P-C4' energy: -114.401 flat angles P-C4'-P energy: -96.693 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1164.394234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.394234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.687514 (E_RNA) where: Base-Base interactions energy: -764.819 where: short stacking energy: -320.095 Base-Backbone interact. energy: 0.720 local terms energy: -420.588228 where: bonds (distance) C4'-P energy: -106.782 bonds (distance) P-C4' energy: -99.998 flat angles C4'-P-C4' energy: -102.872 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 20.293 (S_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: 171 Temperature: 0.900000 Total energy: -2299.991244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.991244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.432462 (E_RNA) where: Base-Base interactions energy: -1572.082 where: short stacking energy: -679.801 Base-Backbone interact. energy: -0.926 local terms energy: -731.425089 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -123.074 flat angles C4'-P-C4' energy: -163.314 flat angles P-C4'-P energy: -110.398 tors. eta vs tors. theta energy: -194.011 Dist. restrs. and SS energy: 4.441 (S_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: 171 Temperature: 0.950000 Total energy: -2251.313916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.313916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.710608 (E_RNA) where: Base-Base interactions energy: -1507.306 where: short stacking energy: -658.886 Base-Backbone interact. energy: -3.187 local terms energy: -742.217475 where: bonds (distance) C4'-P energy: -141.870 bonds (distance) P-C4' energy: -134.746 flat angles C4'-P-C4' energy: -147.357 flat angles P-C4'-P energy: -102.146 tors. eta vs tors. theta energy: -216.099 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2158.766586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.766586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.248001 (E_RNA) where: Base-Base interactions energy: -1452.983 where: short stacking energy: -609.527 Base-Backbone interact. energy: 1.270 local terms energy: -709.534960 where: bonds (distance) C4'-P energy: -137.126 bonds (distance) P-C4' energy: -130.714 flat angles C4'-P-C4' energy: -150.334 flat angles P-C4'-P energy: -105.878 tors. eta vs tors. theta energy: -185.483 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1998.487460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.487460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.088509 (E_RNA) where: Base-Base interactions energy: -1336.679 where: short stacking energy: -568.988 Base-Backbone interact. energy: -0.600 local terms energy: -663.809543 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -126.448 flat angles C4'-P-C4' energy: -148.743 flat angles P-C4'-P energy: -92.422 tors. eta vs tors. theta energy: -162.866 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1998.055829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.055829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.872735 (E_RNA) where: Base-Base interactions energy: -1340.568 where: short stacking energy: -586.520 Base-Backbone interact. energy: -3.825 local terms energy: -665.479868 where: bonds (distance) C4'-P energy: -123.347 bonds (distance) P-C4' energy: -130.797 flat angles C4'-P-C4' energy: -148.950 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -177.100 Dist. restrs. and SS energy: 11.817 (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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1810.868404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.868404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.508646 (E_RNA) where: Base-Base interactions energy: -1213.292 where: short stacking energy: -515.556 Base-Backbone interact. energy: 2.596 local terms energy: -603.812320 where: bonds (distance) C4'-P energy: -113.766 bonds (distance) P-C4' energy: -128.334 flat angles C4'-P-C4' energy: -122.902 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -149.345 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1674.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.738074 (E_RNA) where: Base-Base interactions energy: -1105.797 where: short stacking energy: -477.689 Base-Backbone interact. energy: -3.068 local terms energy: -571.872916 where: bonds (distance) C4'-P energy: -120.451 bonds (distance) P-C4' energy: -115.429 flat angles C4'-P-C4' energy: -113.948 flat angles P-C4'-P energy: -89.498 tors. eta vs tors. theta energy: -132.548 Dist. restrs. and SS energy: 6.678 (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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1501.433150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.433150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.522529 (E_RNA) where: Base-Base interactions energy: -991.958 where: short stacking energy: -412.726 Base-Backbone interact. energy: 6.606 local terms energy: -524.170477 where: bonds (distance) C4'-P energy: -99.799 bonds (distance) P-C4' energy: -133.508 flat angles C4'-P-C4' energy: -109.213 flat angles P-C4'-P energy: -74.407 tors. eta vs tors. theta energy: -107.243 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1333.317471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.317471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.307748 (E_RNA) where: Base-Base interactions energy: -872.418 where: short stacking energy: -363.059 Base-Backbone interact. energy: -0.490 local terms energy: -473.400427 where: bonds (distance) C4'-P energy: -97.955 bonds (distance) P-C4' energy: -112.039 flat angles C4'-P-C4' energy: -107.723 flat angles P-C4'-P energy: -78.065 tors. eta vs tors. theta energy: -77.618 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1152.022263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.606034 (E_RNA) where: Base-Base interactions energy: -728.418 where: short stacking energy: -325.504 Base-Backbone interact. energy: -0.001 local terms energy: -445.187135 where: bonds (distance) C4'-P energy: -100.665 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -100.815 flat angles P-C4'-P energy: -70.229 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 21.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2309.607404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.607404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.673539 (E_RNA) where: Base-Base interactions energy: -1576.461 where: short stacking energy: -667.937 Base-Backbone interact. energy: -4.907 local terms energy: -729.304705 where: bonds (distance) C4'-P energy: -123.743 bonds (distance) P-C4' energy: -143.468 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -104.956 tors. eta vs tors. theta energy: -199.925 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2236.311443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.311443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.234876 (E_RNA) where: Base-Base interactions energy: -1501.769 where: short stacking energy: -675.498 Base-Backbone interact. energy: -1.637 local terms energy: -734.829117 where: bonds (distance) C4'-P energy: -134.277 bonds (distance) P-C4' energy: -133.055 flat angles C4'-P-C4' energy: -148.891 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -215.480 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2144.137194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.137194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.080882 (E_RNA) where: Base-Base interactions energy: -1453.246 where: short stacking energy: -640.061 Base-Backbone interact. energy: -1.119 local terms energy: -692.715949 where: bonds (distance) C4'-P energy: -127.958 bonds (distance) P-C4' energy: -130.396 flat angles C4'-P-C4' energy: -156.150 flat angles P-C4'-P energy: -87.086 tors. eta vs tors. theta energy: -191.126 Dist. restrs. and SS energy: 2.944 (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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2032.430699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.430699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.190007 (E_RNA) where: Base-Base interactions energy: -1355.047 where: short stacking energy: -584.172 Base-Backbone interact. energy: 0.734 local terms energy: -681.877177 where: bonds (distance) C4'-P energy: -130.382 bonds (distance) P-C4' energy: -132.625 flat angles C4'-P-C4' energy: -140.190 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -175.806 Dist. restrs. and SS energy: 3.759 (S_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: 172 Temperature: 1.100000 Total energy: -1968.525344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.525344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.761424 (E_RNA) where: Base-Base interactions energy: -1318.831 where: short stacking energy: -562.507 Base-Backbone interact. energy: -1.244 local terms energy: -663.686771 where: bonds (distance) C4'-P energy: -130.289 bonds (distance) P-C4' energy: -133.106 flat angles C4'-P-C4' energy: -131.078 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -169.312 Dist. restrs. and SS energy: 15.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1788.387694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.387694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.057260 (E_RNA) where: Base-Base interactions energy: -1205.072 where: short stacking energy: -512.311 Base-Backbone interact. energy: -1.530 local terms energy: -586.455923 where: bonds (distance) C4'-P energy: -116.064 bonds (distance) P-C4' energy: -126.768 flat angles C4'-P-C4' energy: -124.459 flat angles P-C4'-P energy: -77.154 tors. eta vs tors. theta energy: -142.012 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1586.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.310096 (E_RNA) where: Base-Base interactions energy: -1075.597 where: short stacking energy: -446.776 Base-Backbone interact. energy: 10.451 local terms energy: -524.164499 where: bonds (distance) C4'-P energy: -105.014 bonds (distance) P-C4' energy: -122.186 flat angles C4'-P-C4' energy: -116.972 flat angles P-C4'-P energy: -79.141 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1461.263667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.263667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.012140 (E_RNA) where: Base-Base interactions energy: -932.322 where: short stacking energy: -398.919 Base-Backbone interact. energy: -2.308 local terms energy: -535.383008 where: bonds (distance) C4'-P energy: -117.758 bonds (distance) P-C4' energy: -125.535 flat angles C4'-P-C4' energy: -113.215 flat angles P-C4'-P energy: -86.721 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: 8.748 (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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1226.060625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.060625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.715216 (E_RNA) where: Base-Base interactions energy: -757.904 where: short stacking energy: -329.769 Base-Backbone interact. energy: -0.516 local terms energy: -480.295212 where: bonds (distance) C4'-P energy: -118.074 bonds (distance) P-C4' energy: -123.687 flat angles C4'-P-C4' energy: -107.012 flat angles P-C4'-P energy: -70.439 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1185.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.771369 (E_RNA) where: Base-Base interactions energy: -753.722 where: short stacking energy: -316.664 Base-Backbone interact. energy: 3.955 local terms energy: -449.004265 where: bonds (distance) C4'-P energy: -103.720 bonds (distance) P-C4' energy: -111.909 flat angles C4'-P-C4' energy: -114.997 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 13.332 (S_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: 173 Temperature: 0.900000 Total energy: -2328.185196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.185196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.537941 (E_RNA) where: Base-Base interactions energy: -1580.028 where: short stacking energy: -668.806 Base-Backbone interact. energy: -7.746 local terms energy: -741.763234 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -131.699 flat angles C4'-P-C4' energy: -151.017 flat angles P-C4'-P energy: -108.800 tors. eta vs tors. theta energy: -209.601 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2258.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.963193 (E_RNA) where: Base-Base interactions energy: -1528.188 where: short stacking energy: -709.572 Base-Backbone interact. energy: -1.006 local terms energy: -731.768801 where: bonds (distance) C4'-P energy: -112.972 bonds (distance) P-C4' energy: -134.858 flat angles C4'-P-C4' energy: -150.900 flat angles P-C4'-P energy: -105.517 tors. eta vs tors. theta energy: -227.523 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2134.957598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.957598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.867900 (E_RNA) where: Base-Base interactions energy: -1448.172 where: short stacking energy: -615.580 Base-Backbone interact. energy: 7.742 local terms energy: -697.438324 where: bonds (distance) C4'-P energy: -128.449 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -133.907 flat angles P-C4'-P energy: -103.875 tors. eta vs tors. theta energy: -198.051 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2040.142212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.142212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.328316 (E_RNA) where: Base-Base interactions energy: -1378.464 where: short stacking energy: -611.693 Base-Backbone interact. energy: -1.616 local terms energy: -677.248789 where: bonds (distance) C4'-P energy: -124.814 bonds (distance) P-C4' energy: -117.929 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -97.416 tors. eta vs tors. theta energy: -182.891 Dist. restrs. and SS energy: 17.186 (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: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1975.913650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.913650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.307321 (E_RNA) where: Base-Base interactions energy: -1343.749 where: short stacking energy: -560.159 Base-Backbone interact. energy: -0.713 local terms energy: -633.845690 where: bonds (distance) C4'-P energy: -119.537 bonds (distance) P-C4' energy: -128.060 flat angles C4'-P-C4' energy: -126.124 flat angles P-C4'-P energy: -91.922 tors. eta vs tors. theta energy: -168.202 Dist. restrs. and SS energy: 2.394 (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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1809.951441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.951441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.889976 (E_RNA) where: Base-Base interactions energy: -1194.123 where: short stacking energy: -511.908 Base-Backbone interact. energy: 4.302 local terms energy: -624.069501 where: bonds (distance) C4'-P energy: -127.933 bonds (distance) P-C4' energy: -136.658 flat angles C4'-P-C4' energy: -129.902 flat angles P-C4'-P energy: -82.789 tors. eta vs tors. theta energy: -146.787 Dist. restrs. and SS energy: 3.939 (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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1615.852909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.852909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.302410 (E_RNA) where: Base-Base interactions energy: -1101.419 where: short stacking energy: -463.539 Base-Backbone interact. energy: -0.709 local terms energy: -524.173939 where: bonds (distance) C4'-P energy: -90.882 bonds (distance) P-C4' energy: -124.677 flat angles C4'-P-C4' energy: -117.551 flat angles P-C4'-P energy: -87.576 tors. eta vs tors. theta energy: -103.488 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1501.287521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.287521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.740494 (E_RNA) where: Base-Base interactions energy: -1007.075 where: short stacking energy: -431.289 Base-Backbone interact. energy: 0.195 local terms energy: -502.860057 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -109.657 flat angles C4'-P-C4' energy: -120.705 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -104.425 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1304.683728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.683728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.360379 (E_RNA) where: Base-Base interactions energy: -823.047 where: short stacking energy: -329.378 Base-Backbone interact. energy: -1.059 local terms energy: -501.254379 where: bonds (distance) C4'-P energy: -122.432 bonds (distance) P-C4' energy: -104.848 flat angles C4'-P-C4' energy: -116.638 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: 20.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1199.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.306326 (E_RNA) where: Base-Base interactions energy: -791.994 where: short stacking energy: -324.489 Base-Backbone interact. energy: 3.674 local terms energy: -420.987214 where: bonds (distance) C4'-P energy: -96.378 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -99.413 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2326.450148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.450148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.119811 (E_RNA) where: Base-Base interactions energy: -1576.398 where: short stacking energy: -680.121 Base-Backbone interact. energy: -2.911 local terms energy: -749.810315 where: bonds (distance) C4'-P energy: -138.603 bonds (distance) P-C4' energy: -142.379 flat angles C4'-P-C4' energy: -150.367 flat angles P-C4'-P energy: -107.688 tors. eta vs tors. theta energy: -210.774 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2211.574644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.574644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.463204 (E_RNA) where: Base-Base interactions energy: -1487.070 where: short stacking energy: -671.506 Base-Backbone interact. energy: -2.899 local terms energy: -723.494605 where: bonds (distance) C4'-P energy: -136.112 bonds (distance) P-C4' energy: -138.706 flat angles C4'-P-C4' energy: -145.925 flat angles P-C4'-P energy: -102.581 tors. eta vs tors. theta energy: -200.171 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2084.751783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.751783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.207382 (E_RNA) where: Base-Base interactions energy: -1412.510 where: short stacking energy: -609.114 Base-Backbone interact. energy: -5.672 local terms energy: -669.025396 where: bonds (distance) C4'-P energy: -123.840 bonds (distance) P-C4' energy: -135.837 flat angles C4'-P-C4' energy: -147.357 flat angles P-C4'-P energy: -98.995 tors. eta vs tors. theta energy: -162.996 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2067.114048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.114048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.413827 (E_RNA) where: Base-Base interactions energy: -1396.042 where: short stacking energy: -619.420 Base-Backbone interact. energy: -3.412 local terms energy: -675.959485 where: bonds (distance) C4'-P energy: -103.986 bonds (distance) P-C4' energy: -131.301 flat angles C4'-P-C4' energy: -154.332 flat angles P-C4'-P energy: -96.056 tors. eta vs tors. theta energy: -190.284 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1963.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.570728 (E_RNA) where: Base-Base interactions energy: -1301.843 where: short stacking energy: -560.303 Base-Backbone interact. energy: -0.435 local terms energy: -663.292599 where: bonds (distance) C4'-P energy: -130.825 bonds (distance) P-C4' energy: -143.896 flat angles C4'-P-C4' energy: -140.225 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -173.268 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1783.004262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.004262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.299335 (E_RNA) where: Base-Base interactions energy: -1193.259 where: short stacking energy: -525.104 Base-Backbone interact. energy: -1.616 local terms energy: -592.424338 where: bonds (distance) C4'-P energy: -107.208 bonds (distance) P-C4' energy: -119.895 flat angles C4'-P-C4' energy: -136.638 flat angles P-C4'-P energy: -83.344 tors. eta vs tors. theta energy: -145.339 Dist. restrs. and SS energy: 4.295 (S_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: 174 Temperature: 1.200000 Total energy: -1663.346175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.346175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.265287 (E_RNA) where: Base-Base interactions energy: -1094.049 where: short stacking energy: -450.189 Base-Backbone interact. energy: 1.079 local terms energy: -578.295989 where: bonds (distance) C4'-P energy: -130.064 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -128.802 flat angles P-C4'-P energy: -76.281 tors. eta vs tors. theta energy: -128.057 Dist. restrs. and SS energy: 7.919 (S_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: 174 Temperature: 1.250000 Total energy: -1541.239181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.239181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.174063 (E_RNA) where: Base-Base interactions energy: -1008.147 where: short stacking energy: -433.277 Base-Backbone interact. energy: -1.821 local terms energy: -537.206192 where: bonds (distance) C4'-P energy: -116.073 bonds (distance) P-C4' energy: -122.925 flat angles C4'-P-C4' energy: -115.660 flat angles P-C4'-P energy: -76.115 tors. eta vs tors. theta energy: -106.433 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1299.237805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.237805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.848396 (E_RNA) where: Base-Base interactions energy: -859.654 where: short stacking energy: -335.248 Base-Backbone interact. energy: -2.795 local terms energy: -446.399936 where: bonds (distance) C4'-P energy: -104.554 bonds (distance) P-C4' energy: -100.889 flat angles C4'-P-C4' energy: -114.402 flat angles P-C4'-P energy: -66.155 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1112.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.892173 (E_RNA) where: Base-Base interactions energy: -711.742 where: short stacking energy: -299.638 Base-Backbone interact. energy: 8.751 local terms energy: -428.901423 where: bonds (distance) C4'-P energy: -112.396 bonds (distance) P-C4' energy: -102.318 flat angles C4'-P-C4' energy: -89.583 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 18.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2326.720244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.720244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.879407 (E_RNA) where: Base-Base interactions energy: -1582.315 where: short stacking energy: -667.395 Base-Backbone interact. energy: -2.921 local terms energy: -742.642793 where: bonds (distance) C4'-P energy: -140.901 bonds (distance) P-C4' energy: -138.543 flat angles C4'-P-C4' energy: -162.047 flat angles P-C4'-P energy: -101.679 tors. eta vs tors. theta energy: -199.472 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2270.503883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.503883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.446369 (E_RNA) where: Base-Base interactions energy: -1521.299 where: short stacking energy: -712.954 Base-Backbone interact. energy: 0.260 local terms energy: -751.408015 where: bonds (distance) C4'-P energy: -133.962 bonds (distance) P-C4' energy: -127.459 flat angles C4'-P-C4' energy: -167.808 flat angles P-C4'-P energy: -96.412 tors. eta vs tors. theta energy: -225.767 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2079.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.335324 (E_RNA) where: Base-Base interactions energy: -1409.548 where: short stacking energy: -593.258 Base-Backbone interact. energy: -0.691 local terms energy: -672.095997 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -121.877 flat angles C4'-P-C4' energy: -156.121 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -186.209 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2003.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.976358 (E_RNA) where: Base-Base interactions energy: -1315.488 where: short stacking energy: -573.992 Base-Backbone interact. energy: -2.273 local terms energy: -688.215605 where: bonds (distance) C4'-P energy: -143.388 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -150.053 flat angles P-C4'-P energy: -93.874 tors. eta vs tors. theta energy: -170.577 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1962.231694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.231694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.747450 (E_RNA) where: Base-Base interactions energy: -1332.238 where: short stacking energy: -610.438 Base-Backbone interact. energy: -3.067 local terms energy: -630.442157 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -131.382 flat angles P-C4'-P energy: -84.413 tors. eta vs tors. theta energy: -193.130 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1779.835958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.835958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.476173 (E_RNA) where: Base-Base interactions energy: -1159.730 where: short stacking energy: -526.487 Base-Backbone interact. energy: 1.677 local terms energy: -626.422973 where: bonds (distance) C4'-P energy: -107.673 bonds (distance) P-C4' energy: -138.326 flat angles C4'-P-C4' energy: -135.658 flat angles P-C4'-P energy: -86.354 tors. eta vs tors. theta energy: -158.412 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1635.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.945366 (E_RNA) where: Base-Base interactions energy: -1101.443 where: short stacking energy: -470.726 Base-Backbone interact. energy: -0.998 local terms energy: -534.504625 where: bonds (distance) C4'-P energy: -113.553 bonds (distance) P-C4' energy: -109.916 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -116.306 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1540.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.738365 (E_RNA) where: Base-Base interactions energy: -1010.136 where: short stacking energy: -427.357 Base-Backbone interact. energy: -0.419 local terms energy: -537.182924 where: bonds (distance) C4'-P energy: -117.421 bonds (distance) P-C4' energy: -111.455 flat angles C4'-P-C4' energy: -126.681 flat angles P-C4'-P energy: -60.720 tors. eta vs tors. theta energy: -120.905 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1278.562328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.562328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.770664 (E_RNA) where: Base-Base interactions energy: -835.613 where: short stacking energy: -346.196 Base-Backbone interact. energy: -2.067 local terms energy: -465.090907 where: bonds (distance) C4'-P energy: -131.236 bonds (distance) P-C4' energy: -91.607 flat angles C4'-P-C4' energy: -121.902 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 24.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1171.554803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.554803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.827391 (E_RNA) where: Base-Base interactions energy: -756.065 where: short stacking energy: -351.640 Base-Backbone interact. energy: 1.918 local terms energy: -430.680339 where: bonds (distance) C4'-P energy: -94.864 bonds (distance) P-C4' energy: -99.452 flat angles C4'-P-C4' energy: -95.031 flat angles P-C4'-P energy: -67.644 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 13.273 (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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2329.501147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.501147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.271564 (E_RNA) where: Base-Base interactions energy: -1590.436 where: short stacking energy: -673.955 Base-Backbone interact. energy: 1.853 local terms energy: -741.689090 where: bonds (distance) C4'-P energy: -144.951 bonds (distance) P-C4' energy: -136.464 flat angles C4'-P-C4' energy: -151.825 flat angles P-C4'-P energy: -107.291 tors. eta vs tors. theta energy: -201.158 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2282.096322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.096322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.731208 (E_RNA) where: Base-Base interactions energy: -1553.360 where: short stacking energy: -698.888 Base-Backbone interact. energy: 0.593 local terms energy: -730.964077 where: bonds (distance) C4'-P energy: -128.007 bonds (distance) P-C4' energy: -117.659 flat angles C4'-P-C4' energy: -150.413 flat angles P-C4'-P energy: -118.735 tors. eta vs tors. theta energy: -216.150 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2109.268958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.268958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.849935 (E_RNA) where: Base-Base interactions energy: -1391.901 where: short stacking energy: -597.798 Base-Backbone interact. energy: 0.451 local terms energy: -719.399915 where: bonds (distance) C4'-P energy: -141.914 bonds (distance) P-C4' energy: -139.773 flat angles C4'-P-C4' energy: -157.755 flat angles P-C4'-P energy: -104.597 tors. eta vs tors. theta energy: -175.361 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2014.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.726188 (E_RNA) where: Base-Base interactions energy: -1365.175 where: short stacking energy: -563.106 Base-Backbone interact. energy: -1.560 local terms energy: -649.990681 where: bonds (distance) C4'-P energy: -121.045 bonds (distance) P-C4' energy: -135.170 flat angles C4'-P-C4' energy: -141.781 flat angles P-C4'-P energy: -88.055 tors. eta vs tors. theta energy: -163.940 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1962.676771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.676771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.689107 (E_RNA) where: Base-Base interactions energy: -1332.736 where: short stacking energy: -585.695 Base-Backbone interact. energy: -0.673 local terms energy: -636.279596 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -128.895 flat angles C4'-P-C4' energy: -138.508 flat angles P-C4'-P energy: -94.433 tors. eta vs tors. theta energy: -173.642 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1803.157374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.157374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.699385 (E_RNA) where: Base-Base interactions energy: -1207.613 where: short stacking energy: -509.942 Base-Backbone interact. energy: -0.883 local terms energy: -599.204001 where: bonds (distance) C4'-P energy: -121.390 bonds (distance) P-C4' energy: -113.147 flat angles C4'-P-C4' energy: -127.132 flat angles P-C4'-P energy: -101.241 tors. eta vs tors. theta energy: -136.294 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1584.341061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.341061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.691806 (E_RNA) where: Base-Base interactions energy: -1018.125 where: short stacking energy: -435.124 Base-Backbone interact. energy: -1.093 local terms energy: -573.473740 where: bonds (distance) C4'-P energy: -122.027 bonds (distance) P-C4' energy: -131.233 flat angles C4'-P-C4' energy: -123.636 flat angles P-C4'-P energy: -78.038 tors. eta vs tors. theta energy: -118.541 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1560.153046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.153046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.854080 (E_RNA) where: Base-Base interactions energy: -1035.764 where: short stacking energy: -401.787 Base-Backbone interact. energy: -1.776 local terms energy: -530.314558 where: bonds (distance) C4'-P energy: -121.139 bonds (distance) P-C4' energy: -101.558 flat angles C4'-P-C4' energy: -118.172 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -122.948 Dist. restrs. and SS energy: 7.701 (S_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: 176 Temperature: 1.300000 Total energy: -1296.202562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.202562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.537722 (E_RNA) where: Base-Base interactions energy: -841.133 where: short stacking energy: -374.237 Base-Backbone interact. energy: 5.875 local terms energy: -476.279531 where: bonds (distance) C4'-P energy: -108.003 bonds (distance) P-C4' energy: -115.867 flat angles C4'-P-C4' energy: -105.780 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 15.335 (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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1170.142212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.142212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.622324 (E_RNA) where: Base-Base interactions energy: -743.717 where: short stacking energy: -306.785 Base-Backbone interact. energy: -2.875 local terms energy: -447.030859 where: bonds (distance) C4'-P energy: -128.485 bonds (distance) P-C4' energy: -99.629 flat angles C4'-P-C4' energy: -112.236 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 23.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2314.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.407102 (E_RNA) where: Base-Base interactions energy: -1563.818 where: short stacking energy: -673.873 Base-Backbone interact. energy: -3.906 local terms energy: -747.683465 where: bonds (distance) C4'-P energy: -144.767 bonds (distance) P-C4' energy: -123.092 flat angles C4'-P-C4' energy: -160.892 flat angles P-C4'-P energy: -110.261 tors. eta vs tors. theta energy: -208.672 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2248.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.204850 (E_RNA) where: Base-Base interactions energy: -1524.378 where: short stacking energy: -673.007 Base-Backbone interact. energy: -1.404 local terms energy: -725.422774 where: bonds (distance) C4'-P energy: -129.379 bonds (distance) P-C4' energy: -130.064 flat angles C4'-P-C4' energy: -158.532 flat angles P-C4'-P energy: -101.762 tors. eta vs tors. theta energy: -205.686 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2126.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.353658 (E_RNA) where: Base-Base interactions energy: -1424.784 where: short stacking energy: -640.241 Base-Backbone interact. energy: -0.212 local terms energy: -702.357635 where: bonds (distance) C4'-P energy: -135.470 bonds (distance) P-C4' energy: -128.715 flat angles C4'-P-C4' energy: -146.734 flat angles P-C4'-P energy: -95.085 tors. eta vs tors. theta energy: -196.354 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2050.955349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.955349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.967190 (E_RNA) where: Base-Base interactions energy: -1359.735 where: short stacking energy: -573.408 Base-Backbone interact. energy: -0.981 local terms energy: -697.251823 where: bonds (distance) C4'-P energy: -131.209 bonds (distance) P-C4' energy: -139.049 flat angles C4'-P-C4' energy: -142.135 flat angles P-C4'-P energy: -97.193 tors. eta vs tors. theta energy: -187.666 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1956.135286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.135286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.178786 (E_RNA) where: Base-Base interactions energy: -1323.655 where: short stacking energy: -566.342 Base-Backbone interact. energy: -2.812 local terms energy: -631.711872 where: bonds (distance) C4'-P energy: -121.038 bonds (distance) P-C4' energy: -138.355 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -79.940 tors. eta vs tors. theta energy: -160.649 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1796.488127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.488127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.327076 (E_RNA) where: Base-Base interactions energy: -1202.550 where: short stacking energy: -524.915 Base-Backbone interact. energy: -0.146 local terms energy: -598.630096 where: bonds (distance) C4'-P energy: -103.738 bonds (distance) P-C4' energy: -118.109 flat angles C4'-P-C4' energy: -142.128 flat angles P-C4'-P energy: -85.196 tors. eta vs tors. theta energy: -149.460 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1621.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.129325 (E_RNA) where: Base-Base interactions energy: -1067.798 where: short stacking energy: -452.796 Base-Backbone interact. energy: -0.424 local terms energy: -562.907950 where: bonds (distance) C4'-P energy: -114.938 bonds (distance) P-C4' energy: -123.224 flat angles C4'-P-C4' energy: -137.179 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -125.933 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1490.687747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.687747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.686077 (E_RNA) where: Base-Base interactions energy: -997.591 where: short stacking energy: -416.968 Base-Backbone interact. energy: -0.194 local terms energy: -497.901855 where: bonds (distance) C4'-P energy: -105.737 bonds (distance) P-C4' energy: -106.914 flat angles C4'-P-C4' energy: -125.402 flat angles P-C4'-P energy: -62.875 tors. eta vs tors. theta energy: -96.973 Dist. restrs. and SS energy: 4.998 (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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1363.102386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.102386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.226441 (E_RNA) where: Base-Base interactions energy: -889.028 where: short stacking energy: -392.907 Base-Backbone interact. energy: -1.441 local terms energy: -497.756975 where: bonds (distance) C4'-P energy: -103.271 bonds (distance) P-C4' energy: -123.960 flat angles C4'-P-C4' energy: -118.891 flat angles P-C4'-P energy: -66.897 tors. eta vs tors. theta energy: -84.738 Dist. restrs. and SS energy: 25.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1166.939738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.939738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.279188 (E_RNA) where: Base-Base interactions energy: -749.725 where: short stacking energy: -306.157 Base-Backbone interact. energy: -0.302 local terms energy: -436.252200 where: bonds (distance) C4'-P energy: -108.673 bonds (distance) P-C4' energy: -102.002 flat angles C4'-P-C4' energy: -91.670 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 19.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2345.260201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.260201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.259105 (E_RNA) where: Base-Base interactions energy: -1584.165 where: short stacking energy: -672.617 Base-Backbone interact. energy: -0.016 local terms energy: -762.078959 where: bonds (distance) C4'-P energy: -158.096 bonds (distance) P-C4' energy: -136.044 flat angles C4'-P-C4' energy: -155.803 flat angles P-C4'-P energy: -103.940 tors. eta vs tors. theta energy: -208.196 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2235.432163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.432163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.032522 (E_RNA) where: Base-Base interactions energy: -1503.682 where: short stacking energy: -653.396 Base-Backbone interact. energy: -3.088 local terms energy: -730.262676 where: bonds (distance) C4'-P energy: -124.850 bonds (distance) P-C4' energy: -131.086 flat angles C4'-P-C4' energy: -161.202 flat angles P-C4'-P energy: -109.185 tors. eta vs tors. theta energy: -203.941 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2128.806180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.806180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.722764 (E_RNA) where: Base-Base interactions energy: -1423.729 where: short stacking energy: -627.744 Base-Backbone interact. energy: -2.883 local terms energy: -704.111158 where: bonds (distance) C4'-P energy: -124.400 bonds (distance) P-C4' energy: -150.827 flat angles C4'-P-C4' energy: -145.329 flat angles P-C4'-P energy: -105.272 tors. eta vs tors. theta energy: -178.284 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2091.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.614219 (E_RNA) where: Base-Base interactions energy: -1409.023 where: short stacking energy: -620.365 Base-Backbone interact. energy: -3.868 local terms energy: -684.723092 where: bonds (distance) C4'-P energy: -127.088 bonds (distance) P-C4' energy: -112.237 flat angles C4'-P-C4' energy: -143.484 flat angles P-C4'-P energy: -106.904 tors. eta vs tors. theta energy: -195.010 Dist. restrs. and SS energy: 6.456 (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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1913.569981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.569981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.827321 (E_RNA) where: Base-Base interactions energy: -1273.019 where: short stacking energy: -540.431 Base-Backbone interact. energy: -2.140 local terms energy: -641.667938 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -129.145 flat angles C4'-P-C4' energy: -144.044 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -160.121 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1828.731843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.731843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.596268 (E_RNA) where: Base-Base interactions energy: -1216.369 where: short stacking energy: -521.793 Base-Backbone interact. energy: 2.793 local terms energy: -619.019966 where: bonds (distance) C4'-P energy: -119.811 bonds (distance) P-C4' energy: -132.075 flat angles C4'-P-C4' energy: -137.682 flat angles P-C4'-P energy: -82.039 tors. eta vs tors. theta energy: -147.413 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1616.565402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.565402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.354721 (E_RNA) where: Base-Base interactions energy: -1067.747 where: short stacking energy: -479.365 Base-Backbone interact. energy: 1.527 local terms energy: -563.135447 where: bonds (distance) C4'-P energy: -103.710 bonds (distance) P-C4' energy: -133.317 flat angles C4'-P-C4' energy: -114.341 flat angles P-C4'-P energy: -84.668 tors. eta vs tors. theta energy: -127.098 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1527.852575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.852575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.081681 (E_RNA) where: Base-Base interactions energy: -992.795 where: short stacking energy: -412.932 Base-Backbone interact. energy: -0.676 local terms energy: -541.611242 where: bonds (distance) C4'-P energy: -107.984 bonds (distance) P-C4' energy: -118.500 flat angles C4'-P-C4' energy: -136.628 flat angles P-C4'-P energy: -73.428 tors. eta vs tors. theta energy: -105.070 Dist. restrs. and SS energy: 7.229 (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: 178 Temperature: 1.300000 Total energy: -1267.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.244167 (E_RNA) where: Base-Base interactions energy: -815.956 where: short stacking energy: -339.573 Base-Backbone interact. energy: 2.805 local terms energy: -466.093053 where: bonds (distance) C4'-P energy: -120.811 bonds (distance) P-C4' energy: -113.031 flat angles C4'-P-C4' energy: -116.442 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 12.176 (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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1198.500830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.500830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.870489 (E_RNA) where: Base-Base interactions energy: -760.122 where: short stacking energy: -313.953 Base-Backbone interact. energy: 4.525 local terms energy: -461.273536 where: bonds (distance) C4'-P energy: -113.180 bonds (distance) P-C4' energy: -110.187 flat angles C4'-P-C4' energy: -87.517 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 18.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2362.737975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.737975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.690243 (E_RNA) where: Base-Base interactions energy: -1591.546 where: short stacking energy: -696.083 Base-Backbone interact. energy: -1.244 local terms energy: -770.900620 where: bonds (distance) C4'-P energy: -141.948 bonds (distance) P-C4' energy: -143.097 flat angles C4'-P-C4' energy: -160.166 flat angles P-C4'-P energy: -115.784 tors. eta vs tors. theta energy: -209.905 Dist. restrs. and SS energy: 0.952 (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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2219.898783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.898783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.505551 (E_RNA) where: Base-Base interactions energy: -1475.590 where: short stacking energy: -659.284 Base-Backbone interact. energy: -1.030 local terms energy: -745.885582 where: bonds (distance) C4'-P energy: -140.748 bonds (distance) P-C4' energy: -133.218 flat angles C4'-P-C4' energy: -161.493 flat angles P-C4'-P energy: -107.967 tors. eta vs tors. theta energy: -202.458 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2076.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.828975 (E_RNA) where: Base-Base interactions energy: -1369.635 where: short stacking energy: -611.450 Base-Backbone interact. energy: -1.432 local terms energy: -708.761843 where: bonds (distance) C4'-P energy: -128.206 bonds (distance) P-C4' energy: -131.232 flat angles C4'-P-C4' energy: -157.680 flat angles P-C4'-P energy: -111.695 tors. eta vs tors. theta energy: -179.949 Dist. restrs. and SS energy: 3.747 (S_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: 179 Temperature: 1.050000 Total energy: -2093.525862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.525862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.491126 (E_RNA) where: Base-Base interactions energy: -1430.004 where: short stacking energy: -606.344 Base-Backbone interact. energy: -1.493 local terms energy: -671.994604 where: bonds (distance) C4'-P energy: -124.837 bonds (distance) P-C4' energy: -104.333 flat angles C4'-P-C4' energy: -152.041 flat angles P-C4'-P energy: -108.954 tors. eta vs tors. theta energy: -181.829 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1947.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.232489 (E_RNA) where: Base-Base interactions energy: -1321.434 where: short stacking energy: -556.902 Base-Backbone interact. energy: 0.539 local terms energy: -628.337175 where: bonds (distance) C4'-P energy: -116.547 bonds (distance) P-C4' energy: -137.430 flat angles C4'-P-C4' energy: -133.096 flat angles P-C4'-P energy: -89.383 tors. eta vs tors. theta energy: -151.881 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1810.594632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.594632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.768163 (E_RNA) where: Base-Base interactions energy: -1211.340 where: short stacking energy: -530.607 Base-Backbone interact. energy: -1.421 local terms energy: -602.006635 where: bonds (distance) C4'-P energy: -117.115 bonds (distance) P-C4' energy: -109.977 flat angles C4'-P-C4' energy: -131.712 flat angles P-C4'-P energy: -82.909 tors. eta vs tors. theta energy: -160.293 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1625.746228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.746228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.394317 (E_RNA) where: Base-Base interactions energy: -1060.002 where: short stacking energy: -472.800 Base-Backbone interact. energy: -2.318 local terms energy: -571.074233 where: bonds (distance) C4'-P energy: -111.040 bonds (distance) P-C4' energy: -133.028 flat angles C4'-P-C4' energy: -113.395 flat angles P-C4'-P energy: -79.632 tors. eta vs tors. theta energy: -133.978 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1485.075329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.075329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.290727 (E_RNA) where: Base-Base interactions energy: -972.829 where: short stacking energy: -404.548 Base-Backbone interact. energy: 1.666 local terms energy: -522.127086 where: bonds (distance) C4'-P energy: -114.051 bonds (distance) P-C4' energy: -119.950 flat angles C4'-P-C4' energy: -122.348 flat angles P-C4'-P energy: -72.986 tors. eta vs tors. theta energy: -92.791 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1312.056781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.056781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.067922 (E_RNA) where: Base-Base interactions energy: -847.194 where: short stacking energy: -336.572 Base-Backbone interact. energy: 0.380 local terms energy: -475.253619 where: bonds (distance) C4'-P energy: -98.492 bonds (distance) P-C4' energy: -118.161 flat angles C4'-P-C4' energy: -115.676 flat angles P-C4'-P energy: -84.911 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1226.065971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.065971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.238490 (E_RNA) where: Base-Base interactions energy: -800.846 where: short stacking energy: -350.610 Base-Backbone interact. energy: 1.281 local terms energy: -444.673538 where: bonds (distance) C4'-P energy: -93.173 bonds (distance) P-C4' energy: -97.168 flat angles C4'-P-C4' energy: -116.759 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 18.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2339.968167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.968167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.792358 (E_RNA) where: Base-Base interactions energy: -1591.771 where: short stacking energy: -677.651 Base-Backbone interact. energy: -0.388 local terms energy: -749.632626 where: bonds (distance) C4'-P energy: -146.467 bonds (distance) P-C4' energy: -139.068 flat angles C4'-P-C4' energy: -161.130 flat angles P-C4'-P energy: -99.267 tors. eta vs tors. theta energy: -203.701 Dist. restrs. and SS energy: 1.824 (S_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: 180 Temperature: 0.950000 Total energy: -2243.768693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.768693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.966490 (E_RNA) where: Base-Base interactions energy: -1521.158 where: short stacking energy: -678.363 Base-Backbone interact. energy: -1.993 local terms energy: -722.815799 where: bonds (distance) C4'-P energy: -135.575 bonds (distance) P-C4' energy: -133.953 flat angles C4'-P-C4' energy: -156.082 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -204.307 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2136.314411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.314411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.048016 (E_RNA) where: Base-Base interactions energy: -1454.069 where: short stacking energy: -624.408 Base-Backbone interact. energy: -1.769 local terms energy: -686.210548 where: bonds (distance) C4'-P energy: -128.404 bonds (distance) P-C4' energy: -131.934 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -87.327 tors. eta vs tors. theta energy: -186.912 Dist. restrs. and SS energy: 5.734 (S_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: 180 Temperature: 1.050000 Total energy: -1985.489069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.489069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.432830 (E_RNA) where: Base-Base interactions energy: -1350.497 where: short stacking energy: -635.279 Base-Backbone interact. energy: -0.592 local terms energy: -638.343397 where: bonds (distance) C4'-P energy: -107.537 bonds (distance) P-C4' energy: -114.294 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -88.437 tors. eta vs tors. theta energy: -179.694 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1900.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.100350 (E_RNA) where: Base-Base interactions energy: -1266.269 where: short stacking energy: -541.713 Base-Backbone interact. energy: -2.943 local terms energy: -633.888433 where: bonds (distance) C4'-P energy: -128.191 bonds (distance) P-C4' energy: -126.878 flat angles C4'-P-C4' energy: -132.797 flat angles P-C4'-P energy: -91.442 tors. eta vs tors. theta energy: -154.580 Dist. restrs. and SS energy: 2.321 (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: 180 Temperature: 1.150000 Total energy: -1825.292672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.292672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.076215 (E_RNA) where: Base-Base interactions energy: -1211.978 where: short stacking energy: -538.397 Base-Backbone interact. energy: 0.535 local terms energy: -617.632984 where: bonds (distance) C4'-P energy: -110.301 bonds (distance) P-C4' energy: -120.217 flat angles C4'-P-C4' energy: -140.607 flat angles P-C4'-P energy: -83.237 tors. eta vs tors. theta energy: -163.270 Dist. restrs. and SS energy: 3.784 (S_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: 180 Temperature: 1.200000 Total energy: -1652.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.612639 (E_RNA) where: Base-Base interactions energy: -1105.460 where: short stacking energy: -451.822 Base-Backbone interact. energy: 4.814 local terms energy: -559.966377 where: bonds (distance) C4'-P energy: -116.028 bonds (distance) P-C4' energy: -115.585 flat angles C4'-P-C4' energy: -127.021 flat angles P-C4'-P energy: -83.836 tors. eta vs tors. theta energy: -117.497 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1488.977030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.977030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.135324 (E_RNA) where: Base-Base interactions energy: -951.992 where: short stacking energy: -393.641 Base-Backbone interact. energy: -0.517 local terms energy: -540.625950 where: bonds (distance) C4'-P energy: -104.104 bonds (distance) P-C4' energy: -137.571 flat angles C4'-P-C4' energy: -121.328 flat angles P-C4'-P energy: -78.580 tors. eta vs tors. theta energy: -99.044 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1202.180276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.180276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.905275 (E_RNA) where: Base-Base interactions energy: -756.531 where: short stacking energy: -338.534 Base-Backbone interact. energy: 2.066 local terms energy: -469.439953 where: bonds (distance) C4'-P energy: -113.905 bonds (distance) P-C4' energy: -118.547 flat angles C4'-P-C4' energy: -112.224 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 21.725 (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: 180 Temperature: 1.350000 Total energy: -1236.607625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.607625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.370998 (E_RNA) where: Base-Base interactions energy: -799.591 where: short stacking energy: -332.166 Base-Backbone interact. energy: -1.164 local terms energy: -448.615344 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -128.320 flat angles C4'-P-C4' energy: -103.101 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: 12.763 (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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2347.183473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.183473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.111244 (E_RNA) where: Base-Base interactions energy: -1581.396 where: short stacking energy: -652.949 Base-Backbone interact. energy: 0.633 local terms energy: -768.348792 where: bonds (distance) C4'-P energy: -127.269 bonds (distance) P-C4' energy: -147.663 flat angles C4'-P-C4' energy: -160.643 flat angles P-C4'-P energy: -123.203 tors. eta vs tors. theta energy: -209.570 Dist. restrs. and SS energy: 1.928 (S_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: 181 Temperature: 0.950000 Total energy: -2274.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.243735 (E_RNA) where: Base-Base interactions energy: -1516.686 where: short stacking energy: -668.547 Base-Backbone interact. energy: -1.263 local terms energy: -758.294463 where: bonds (distance) C4'-P energy: -146.139 bonds (distance) P-C4' energy: -145.719 flat angles C4'-P-C4' energy: -159.064 flat angles P-C4'-P energy: -99.390 tors. eta vs tors. theta energy: -207.982 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2144.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.411257 (E_RNA) where: Base-Base interactions energy: -1453.919 where: short stacking energy: -617.957 Base-Backbone interact. energy: -1.491 local terms energy: -694.000990 where: bonds (distance) C4'-P energy: -130.095 bonds (distance) P-C4' energy: -139.990 flat angles C4'-P-C4' energy: -135.146 flat angles P-C4'-P energy: -96.457 tors. eta vs tors. theta energy: -192.313 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2020.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.086027 (E_RNA) where: Base-Base interactions energy: -1346.678 where: short stacking energy: -574.819 Base-Backbone interact. energy: -0.118 local terms energy: -678.289156 where: bonds (distance) C4'-P energy: -123.624 bonds (distance) P-C4' energy: -134.833 flat angles C4'-P-C4' energy: -158.371 flat angles P-C4'-P energy: -90.448 tors. eta vs tors. theta energy: -171.013 Dist. restrs. and SS energy: 4.309 (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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1942.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.942296 (E_RNA) where: Base-Base interactions energy: -1313.717 where: short stacking energy: -549.939 Base-Backbone interact. energy: -2.064 local terms energy: -629.161595 where: bonds (distance) C4'-P energy: -115.576 bonds (distance) P-C4' energy: -126.948 flat angles C4'-P-C4' energy: -150.007 flat angles P-C4'-P energy: -77.282 tors. eta vs tors. theta energy: -159.348 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1801.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.343819 (E_RNA) where: Base-Base interactions energy: -1191.537 where: short stacking energy: -505.339 Base-Backbone interact. energy: -3.799 local terms energy: -611.008020 where: bonds (distance) C4'-P energy: -121.786 bonds (distance) P-C4' energy: -130.812 flat angles C4'-P-C4' energy: -135.043 flat angles P-C4'-P energy: -86.389 tors. eta vs tors. theta energy: -136.977 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1622.136256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.136256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.136939 (E_RNA) where: Base-Base interactions energy: -1083.995 where: short stacking energy: -445.951 Base-Backbone interact. energy: -4.192 local terms energy: -541.949688 where: bonds (distance) C4'-P energy: -113.074 bonds (distance) P-C4' energy: -107.090 flat angles C4'-P-C4' energy: -131.865 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -116.690 Dist. restrs. and SS energy: 8.001 (S_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: 181 Temperature: 1.250000 Total energy: -1511.391381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.391381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.228041 (E_RNA) where: Base-Base interactions energy: -985.526 where: short stacking energy: -416.961 Base-Backbone interact. energy: -1.753 local terms energy: -529.948687 where: bonds (distance) C4'-P energy: -120.119 bonds (distance) P-C4' energy: -120.997 flat angles C4'-P-C4' energy: -115.281 flat angles P-C4'-P energy: -82.165 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1224.587300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.587300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.303886 (E_RNA) where: Base-Base interactions energy: -803.844 where: short stacking energy: -334.473 Base-Backbone interact. energy: -3.432 local terms energy: -435.027726 where: bonds (distance) C4'-P energy: -91.120 bonds (distance) P-C4' energy: -109.873 flat angles C4'-P-C4' energy: -102.000 flat angles P-C4'-P energy: -64.653 tors. eta vs tors. theta energy: -67.383 Dist. restrs. and SS energy: 17.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1238.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.820972 (E_RNA) where: Base-Base interactions energy: -793.951 where: short stacking energy: -318.790 Base-Backbone interact. energy: -3.690 local terms energy: -457.180074 where: bonds (distance) C4'-P energy: -107.931 bonds (distance) P-C4' energy: -98.623 flat angles C4'-P-C4' energy: -113.595 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -79.727 Dist. restrs. and SS energy: 16.252 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2365.478153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.478153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.179633 (E_RNA) where: Base-Base interactions energy: -1604.503 where: short stacking energy: -678.260 Base-Backbone interact. energy: 0.054 local terms energy: -762.730369 where: bonds (distance) C4'-P energy: -131.698 bonds (distance) P-C4' energy: -146.332 flat angles C4'-P-C4' energy: -161.183 flat angles P-C4'-P energy: -116.769 tors. eta vs tors. theta energy: -206.749 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2310.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.667223 (E_RNA) where: Base-Base interactions energy: -1557.217 where: short stacking energy: -691.815 Base-Backbone interact. energy: -1.926 local terms energy: -753.524091 where: bonds (distance) C4'-P energy: -132.559 bonds (distance) P-C4' energy: -130.347 flat angles C4'-P-C4' energy: -164.475 flat angles P-C4'-P energy: -100.320 tors. eta vs tors. theta energy: -225.823 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2146.268460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.268460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.260075 (E_RNA) where: Base-Base interactions energy: -1427.408 where: short stacking energy: -611.082 Base-Backbone interact. energy: -1.057 local terms energy: -723.795507 where: bonds (distance) C4'-P energy: -134.770 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -153.598 flat angles P-C4'-P energy: -93.363 tors. eta vs tors. theta energy: -193.917 Dist. restrs. and SS energy: 5.992 (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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1978.619716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.619716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.083420 (E_RNA) where: Base-Base interactions energy: -1309.720 where: short stacking energy: -580.472 Base-Backbone interact. energy: -1.374 local terms energy: -670.989818 where: bonds (distance) C4'-P energy: -127.467 bonds (distance) P-C4' energy: -116.399 flat angles C4'-P-C4' energy: -163.973 flat angles P-C4'-P energy: -100.024 tors. eta vs tors. theta energy: -163.127 Dist. restrs. and SS energy: 3.464 (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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2005.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.981396 (E_RNA) where: Base-Base interactions energy: -1352.109 where: short stacking energy: -565.495 Base-Backbone interact. energy: 0.146 local terms energy: -656.018696 where: bonds (distance) C4'-P energy: -128.470 bonds (distance) P-C4' energy: -125.931 flat angles C4'-P-C4' energy: -133.813 flat angles P-C4'-P energy: -93.798 tors. eta vs tors. theta energy: -174.007 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1787.141353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.141353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.342746 (E_RNA) where: Base-Base interactions energy: -1184.226 where: short stacking energy: -508.487 Base-Backbone interact. energy: -0.900 local terms energy: -603.216164 where: bonds (distance) C4'-P energy: -120.948 bonds (distance) P-C4' energy: -120.287 flat angles C4'-P-C4' energy: -135.111 flat angles P-C4'-P energy: -76.082 tors. eta vs tors. theta energy: -150.787 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1583.091908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.025953 (E_RNA) where: Base-Base interactions energy: -1037.025 where: short stacking energy: -428.018 Base-Backbone interact. energy: -1.599 local terms energy: -549.402452 where: bonds (distance) C4'-P energy: -111.344 bonds (distance) P-C4' energy: -114.905 flat angles C4'-P-C4' energy: -130.880 flat angles P-C4'-P energy: -92.636 tors. eta vs tors. theta energy: -99.637 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1541.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.643341 (E_RNA) where: Base-Base interactions energy: -1016.593 where: short stacking energy: -447.969 Base-Backbone interact. energy: 0.227 local terms energy: -534.277726 where: bonds (distance) C4'-P energy: -110.137 bonds (distance) P-C4' energy: -103.661 flat angles C4'-P-C4' energy: -135.290 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -110.778 Dist. restrs. and SS energy: 8.929 (S_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: -1257.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.841409 (E_RNA) where: Base-Base interactions energy: -809.403 where: short stacking energy: -365.584 Base-Backbone interact. energy: 2.910 local terms energy: -466.348088 where: bonds (distance) C4'-P energy: -122.894 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -66.836 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1154.996487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.996487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.419335 (E_RNA) where: Base-Base interactions energy: -736.436 where: short stacking energy: -338.341 Base-Backbone interact. energy: 0.544 local terms energy: -452.527389 where: bonds (distance) C4'-P energy: -107.648 bonds (distance) P-C4' energy: -110.358 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 33.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2351.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.379681 (E_RNA) where: Base-Base interactions energy: -1574.811 where: short stacking energy: -676.313 Base-Backbone interact. energy: -1.194 local terms energy: -777.374507 where: bonds (distance) C4'-P energy: -141.678 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -170.807 flat angles P-C4'-P energy: -112.421 tors. eta vs tors. theta energy: -206.652 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2259.579191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.630843 (E_RNA) where: Base-Base interactions energy: -1540.910 where: short stacking energy: -675.463 Base-Backbone interact. energy: -3.268 local terms energy: -717.452994 where: bonds (distance) C4'-P energy: -116.189 bonds (distance) P-C4' energy: -124.652 flat angles C4'-P-C4' energy: -166.963 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -219.295 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2115.035122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.035122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.718879 (E_RNA) where: Base-Base interactions energy: -1408.950 where: short stacking energy: -645.578 Base-Backbone interact. energy: -1.097 local terms energy: -712.671744 where: bonds (distance) C4'-P energy: -135.685 bonds (distance) P-C4' energy: -129.317 flat angles C4'-P-C4' energy: -138.866 flat angles P-C4'-P energy: -102.321 tors. eta vs tors. theta energy: -206.483 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2022.405284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.405284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.523467 (E_RNA) where: Base-Base interactions energy: -1346.133 where: short stacking energy: -590.605 Base-Backbone interact. energy: -7.035 local terms energy: -671.355047 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -127.981 flat angles C4'-P-C4' energy: -145.552 flat angles P-C4'-P energy: -100.712 tors. eta vs tors. theta energy: -172.398 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1955.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.827413 (E_RNA) where: Base-Base interactions energy: -1280.941 where: short stacking energy: -566.607 Base-Backbone interact. energy: 0.291 local terms energy: -680.176752 where: bonds (distance) C4'-P energy: -131.377 bonds (distance) P-C4' energy: -142.802 flat angles C4'-P-C4' energy: -139.580 flat angles P-C4'-P energy: -99.407 tors. eta vs tors. theta energy: -167.011 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1724.613800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.613800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.543545 (E_RNA) where: Base-Base interactions energy: -1120.761 where: short stacking energy: -504.925 Base-Backbone interact. energy: -3.599 local terms energy: -603.183290 where: bonds (distance) C4'-P energy: -116.943 bonds (distance) P-C4' energy: -108.655 flat angles C4'-P-C4' energy: -140.707 flat angles P-C4'-P energy: -89.824 tors. eta vs tors. theta energy: -147.054 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1567.657100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.657100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.561245 (E_RNA) where: Base-Base interactions energy: -1008.561 where: short stacking energy: -418.775 Base-Backbone interact. energy: -1.289 local terms energy: -563.711504 where: bonds (distance) C4'-P energy: -114.549 bonds (distance) P-C4' energy: -123.534 flat angles C4'-P-C4' energy: -134.203 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1560.591702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.591702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.028758 (E_RNA) where: Base-Base interactions energy: -1066.312 where: short stacking energy: -460.500 Base-Backbone interact. energy: -4.075 local terms energy: -501.641820 where: bonds (distance) C4'-P energy: -96.467 bonds (distance) P-C4' energy: -100.909 flat angles C4'-P-C4' energy: -120.765 flat angles P-C4'-P energy: -74.079 tors. eta vs tors. theta energy: -109.422 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1261.542020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.542020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.169459 (E_RNA) where: Base-Base interactions energy: -813.508 where: short stacking energy: -333.373 Base-Backbone interact. energy: -4.074 local terms energy: -466.587613 where: bonds (distance) C4'-P energy: -97.780 bonds (distance) P-C4' energy: -120.216 flat angles C4'-P-C4' energy: -115.245 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 22.627 (S_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: 183 Temperature: 1.350000 Total energy: -1168.412100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.412100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.943601 (E_RNA) where: Base-Base interactions energy: -745.207 where: short stacking energy: -337.558 Base-Backbone interact. energy: -1.491 local terms energy: -450.245426 where: bonds (distance) C4'-P energy: -115.031 bonds (distance) P-C4' energy: -112.461 flat angles C4'-P-C4' energy: -102.310 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 28.532 (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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2355.864075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.864075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.226545 (E_RNA) where: Base-Base interactions energy: -1605.844 where: short stacking energy: -725.089 Base-Backbone interact. energy: -3.328 local terms energy: -748.054820 where: bonds (distance) C4'-P energy: -125.715 bonds (distance) P-C4' energy: -153.433 flat angles C4'-P-C4' energy: -156.821 flat angles P-C4'-P energy: -92.971 tors. eta vs tors. theta energy: -219.115 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2302.881986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.881986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.961024 (E_RNA) where: Base-Base interactions energy: -1558.470 where: short stacking energy: -661.045 Base-Backbone interact. energy: 1.620 local terms energy: -748.111113 where: bonds (distance) C4'-P energy: -133.345 bonds (distance) P-C4' energy: -136.251 flat angles C4'-P-C4' energy: -157.180 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -215.255 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2129.692305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.692305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.383211 (E_RNA) where: Base-Base interactions energy: -1411.935 where: short stacking energy: -610.924 Base-Backbone interact. energy: -0.941 local terms energy: -721.507690 where: bonds (distance) C4'-P energy: -139.055 bonds (distance) P-C4' energy: -121.812 flat angles C4'-P-C4' energy: -155.050 flat angles P-C4'-P energy: -109.455 tors. eta vs tors. theta energy: -196.136 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2001.771888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.479631 (E_RNA) where: Base-Base interactions energy: -1335.323 where: short stacking energy: -557.945 Base-Backbone interact. energy: -2.966 local terms energy: -666.190813 where: bonds (distance) C4'-P energy: -131.922 bonds (distance) P-C4' energy: -132.211 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -80.595 tors. eta vs tors. theta energy: -178.097 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1901.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.316853 (E_RNA) where: Base-Base interactions energy: -1283.808 where: short stacking energy: -533.328 Base-Backbone interact. energy: -3.910 local terms energy: -615.599230 where: bonds (distance) C4'-P energy: -116.734 bonds (distance) P-C4' energy: -120.763 flat angles C4'-P-C4' energy: -146.930 flat angles P-C4'-P energy: -72.429 tors. eta vs tors. theta energy: -158.744 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1699.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.637691 (E_RNA) where: Base-Base interactions energy: -1125.348 where: short stacking energy: -478.543 Base-Backbone interact. energy: -2.791 local terms energy: -574.499043 where: bonds (distance) C4'-P energy: -121.807 bonds (distance) P-C4' energy: -125.168 flat angles C4'-P-C4' energy: -129.217 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -122.622 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1649.050109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.050109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.816919 (E_RNA) where: Base-Base interactions energy: -1088.681 where: short stacking energy: -487.532 Base-Backbone interact. energy: 3.719 local terms energy: -574.854144 where: bonds (distance) C4'-P energy: -114.376 bonds (distance) P-C4' energy: -114.809 flat angles C4'-P-C4' energy: -122.480 flat angles P-C4'-P energy: -81.543 tors. eta vs tors. theta energy: -141.647 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1471.033294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.033294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.510610 (E_RNA) where: Base-Base interactions energy: -953.125 where: short stacking energy: -383.451 Base-Backbone interact. energy: -1.750 local terms energy: -522.635425 where: bonds (distance) C4'-P energy: -112.587 bonds (distance) P-C4' energy: -137.457 flat angles C4'-P-C4' energy: -116.615 flat angles P-C4'-P energy: -85.800 tors. eta vs tors. theta energy: -70.175 Dist. restrs. and SS energy: 6.477 (S_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: 184 Temperature: 1.300000 Total energy: -1274.465847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.465847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.528385 (E_RNA) where: Base-Base interactions energy: -826.351 where: short stacking energy: -321.572 Base-Backbone interact. energy: 0.108 local terms energy: -470.285454 where: bonds (distance) C4'-P energy: -110.402 bonds (distance) P-C4' energy: -115.828 flat angles C4'-P-C4' energy: -110.875 flat angles P-C4'-P energy: -85.152 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 22.063 (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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1124.348759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.348759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.198694 (E_RNA) where: Base-Base interactions energy: -718.404 where: short stacking energy: -321.559 Base-Backbone interact. energy: -0.299 local terms energy: -428.495801 where: bonds (distance) C4'-P energy: -88.775 bonds (distance) P-C4' energy: -113.473 flat angles C4'-P-C4' energy: -106.236 flat angles P-C4'-P energy: -74.737 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 22.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2361.380835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.380835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.140118 (E_RNA) where: Base-Base interactions energy: -1593.497 where: short stacking energy: -692.076 Base-Backbone interact. energy: -1.809 local terms energy: -766.833715 where: bonds (distance) C4'-P energy: -147.608 bonds (distance) P-C4' energy: -149.120 flat angles C4'-P-C4' energy: -159.571 flat angles P-C4'-P energy: -104.225 tors. eta vs tors. theta energy: -206.310 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2331.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.803795 (E_RNA) where: Base-Base interactions energy: -1583.412 where: short stacking energy: -717.123 Base-Backbone interact. energy: -2.142 local terms energy: -747.249648 where: bonds (distance) C4'-P energy: -131.863 bonds (distance) P-C4' energy: -129.761 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -106.771 tors. eta vs tors. theta energy: -221.113 Dist. restrs. and SS energy: 1.738 (S_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: 185 Temperature: 1.000000 Total energy: -2124.863810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.863810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.724656 (E_RNA) where: Base-Base interactions energy: -1433.889 where: short stacking energy: -626.674 Base-Backbone interact. energy: -2.030 local terms energy: -693.805330 where: bonds (distance) C4'-P energy: -122.252 bonds (distance) P-C4' energy: -130.057 flat angles C4'-P-C4' energy: -143.273 flat angles P-C4'-P energy: -109.186 tors. eta vs tors. theta energy: -189.037 Dist. restrs. and SS energy: 4.861 (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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2015.000879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.000879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.203889 (E_RNA) where: Base-Base interactions energy: -1362.891 where: short stacking energy: -591.401 Base-Backbone interact. energy: -0.201 local terms energy: -654.112179 where: bonds (distance) C4'-P energy: -114.462 bonds (distance) P-C4' energy: -134.130 flat angles C4'-P-C4' energy: -142.335 flat angles P-C4'-P energy: -90.735 tors. eta vs tors. theta energy: -172.450 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1920.119333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.142915 (E_RNA) where: Base-Base interactions energy: -1267.426 where: short stacking energy: -530.999 Base-Backbone interact. energy: -2.408 local terms energy: -653.308793 where: bonds (distance) C4'-P energy: -128.690 bonds (distance) P-C4' energy: -140.497 flat angles C4'-P-C4' energy: -138.821 flat angles P-C4'-P energy: -85.749 tors. eta vs tors. theta energy: -159.552 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1646.307860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.307860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.372599 (E_RNA) where: Base-Base interactions energy: -1081.228 where: short stacking energy: -458.373 Base-Backbone interact. energy: -3.216 local terms energy: -573.928822 where: bonds (distance) C4'-P energy: -116.266 bonds (distance) P-C4' energy: -127.926 flat angles C4'-P-C4' energy: -127.896 flat angles P-C4'-P energy: -75.092 tors. eta vs tors. theta energy: -126.750 Dist. restrs. and SS energy: 12.065 (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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1675.770582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.770582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.713368 (E_RNA) where: Base-Base interactions energy: -1110.310 where: short stacking energy: -492.758 Base-Backbone interact. energy: -0.088 local terms energy: -578.314925 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -121.569 flat angles C4'-P-C4' energy: -126.098 flat angles P-C4'-P energy: -82.092 tors. eta vs tors. theta energy: -128.948 Dist. restrs. and SS energy: 12.943 (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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1534.714088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.714088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.072529 (E_RNA) where: Base-Base interactions energy: -989.600 where: short stacking energy: -405.970 Base-Backbone interact. energy: -2.354 local terms energy: -553.119188 where: bonds (distance) C4'-P energy: -108.290 bonds (distance) P-C4' energy: -123.396 flat angles C4'-P-C4' energy: -130.657 flat angles P-C4'-P energy: -84.721 tors. eta vs tors. theta energy: -106.054 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1254.218686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.218686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.827834 (E_RNA) where: Base-Base interactions energy: -816.418 where: short stacking energy: -364.225 Base-Backbone interact. energy: 0.466 local terms energy: -459.876206 where: bonds (distance) C4'-P energy: -88.758 bonds (distance) P-C4' energy: -116.409 flat angles C4'-P-C4' energy: -106.421 flat angles P-C4'-P energy: -78.259 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 21.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1135.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.540938 (E_RNA) where: Base-Base interactions energy: -703.695 where: short stacking energy: -288.669 Base-Backbone interact. energy: -1.345 local terms energy: -444.500729 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -116.045 flat angles C4'-P-C4' energy: -110.496 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 14.263 (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: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2304.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.494229 (E_RNA) where: Base-Base interactions energy: -1518.000 where: short stacking energy: -642.823 Base-Backbone interact. energy: -7.592 local terms energy: -779.902079 where: bonds (distance) C4'-P energy: -147.224 bonds (distance) P-C4' energy: -143.870 flat angles C4'-P-C4' energy: -166.474 flat angles P-C4'-P energy: -119.756 tors. eta vs tors. theta energy: -202.578 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2360.995575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.995575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.940202 (E_RNA) where: Base-Base interactions energy: -1607.612 where: short stacking energy: -713.822 Base-Backbone interact. energy: -3.195 local terms energy: -752.132817 where: bonds (distance) C4'-P energy: -133.799 bonds (distance) P-C4' energy: -142.297 flat angles C4'-P-C4' energy: -154.036 flat angles P-C4'-P energy: -110.807 tors. eta vs tors. theta energy: -211.193 Dist. restrs. and SS energy: 1.945 (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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2105.342180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.342180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.178119 (E_RNA) where: Base-Base interactions energy: -1414.781 where: short stacking energy: -607.735 Base-Backbone interact. energy: -1.169 local terms energy: -693.228805 where: bonds (distance) C4'-P energy: -132.796 bonds (distance) P-C4' energy: -122.054 flat angles C4'-P-C4' energy: -150.403 flat angles P-C4'-P energy: -87.948 tors. eta vs tors. theta energy: -200.028 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2031.008228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.008228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.255931 (E_RNA) where: Base-Base interactions energy: -1369.352 where: short stacking energy: -619.929 Base-Backbone interact. energy: -0.636 local terms energy: -663.267211 where: bonds (distance) C4'-P energy: -124.861 bonds (distance) P-C4' energy: -122.208 flat angles C4'-P-C4' energy: -136.334 flat angles P-C4'-P energy: -97.963 tors. eta vs tors. theta energy: -181.901 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1899.014940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.014940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.749336 (E_RNA) where: Base-Base interactions energy: -1267.583 where: short stacking energy: -561.909 Base-Backbone interact. energy: -0.795 local terms energy: -634.371130 where: bonds (distance) C4'-P energy: -119.789 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -148.143 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -162.469 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1708.480723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.480723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.754488 (E_RNA) where: Base-Base interactions energy: -1129.581 where: short stacking energy: -486.754 Base-Backbone interact. energy: -1.086 local terms energy: -581.087730 where: bonds (distance) C4'-P energy: -117.427 bonds (distance) P-C4' energy: -112.775 flat angles C4'-P-C4' energy: -129.701 flat angles P-C4'-P energy: -89.278 tors. eta vs tors. theta energy: -131.906 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1671.737726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.737726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.898178 (E_RNA) where: Base-Base interactions energy: -1115.908 where: short stacking energy: -497.377 Base-Backbone interact. energy: -2.302 local terms energy: -570.688212 where: bonds (distance) C4'-P energy: -131.215 bonds (distance) P-C4' energy: -89.640 flat angles C4'-P-C4' energy: -124.347 flat angles P-C4'-P energy: -75.301 tors. eta vs tors. theta energy: -150.185 Dist. restrs. and SS energy: 17.160 (S_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: 186 Temperature: 1.250000 Total energy: -1483.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.200131 (E_RNA) where: Base-Base interactions energy: -956.450 where: short stacking energy: -381.069 Base-Backbone interact. energy: -0.792 local terms energy: -536.957502 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -123.540 flat angles C4'-P-C4' energy: -126.051 flat angles P-C4'-P energy: -85.757 tors. eta vs tors. theta energy: -88.348 Dist. restrs. and SS energy: 10.335 (S_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: 186 Temperature: 1.300000 Total energy: -1323.172912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.172912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.017464 (E_RNA) where: Base-Base interactions energy: -854.402 where: short stacking energy: -349.412 Base-Backbone interact. energy: 0.413 local terms energy: -482.028177 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -108.673 flat angles C4'-P-C4' energy: -101.057 flat angles P-C4'-P energy: -71.716 tors. eta vs tors. theta energy: -84.449 Dist. restrs. and SS energy: 12.845 (S_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: 186 Temperature: 1.350000 Total energy: -1142.514689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.514689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.014784 (E_RNA) where: Base-Base interactions energy: -729.502 where: short stacking energy: -320.025 Base-Backbone interact. energy: 2.307 local terms energy: -439.819900 where: bonds (distance) C4'-P energy: -107.264 bonds (distance) P-C4' energy: -131.277 flat angles C4'-P-C4' energy: -100.729 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 24.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2320.944634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.944634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.597847 (E_RNA) where: Base-Base interactions energy: -1565.627 where: short stacking energy: -675.637 Base-Backbone interact. energy: -5.108 local terms energy: -751.862912 where: bonds (distance) C4'-P energy: -141.736 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -162.641 flat angles P-C4'-P energy: -99.575 tors. eta vs tors. theta energy: -207.893 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2325.861158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.861158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.341250 (E_RNA) where: Base-Base interactions energy: -1597.406 where: short stacking energy: -690.538 Base-Backbone interact. energy: -4.670 local terms energy: -726.265814 where: bonds (distance) C4'-P energy: -126.522 bonds (distance) P-C4' energy: -143.765 flat angles C4'-P-C4' energy: -144.664 flat angles P-C4'-P energy: -101.384 tors. eta vs tors. theta energy: -209.931 Dist. restrs. and SS energy: 2.480 (S_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: 187 Temperature: 1.000000 Total energy: -2161.778681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.778681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.018904 (E_RNA) where: Base-Base interactions energy: -1465.062 where: short stacking energy: -646.924 Base-Backbone interact. energy: -2.334 local terms energy: -698.623000 where: bonds (distance) C4'-P energy: -115.908 bonds (distance) P-C4' energy: -134.784 flat angles C4'-P-C4' energy: -147.891 flat angles P-C4'-P energy: -96.628 tors. eta vs tors. theta energy: -203.413 Dist. restrs. and SS energy: 4.240 (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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2011.138784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.138784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.080810 (E_RNA) where: Base-Base interactions energy: -1339.322 where: short stacking energy: -578.507 Base-Backbone interact. energy: -0.371 local terms energy: -673.387755 where: bonds (distance) C4'-P energy: -125.804 bonds (distance) P-C4' energy: -129.928 flat angles C4'-P-C4' energy: -146.410 flat angles P-C4'-P energy: -99.039 tors. eta vs tors. theta energy: -172.207 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1936.602531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.186093 (E_RNA) where: Base-Base interactions energy: -1279.613 where: short stacking energy: -582.298 Base-Backbone interact. energy: 0.505 local terms energy: -661.078374 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -133.561 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -113.054 tors. eta vs tors. theta energy: -169.852 Dist. restrs. and SS energy: 3.584 (S_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: 187 Temperature: 1.150000 Total energy: -1785.163530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.163530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.049359 (E_RNA) where: Base-Base interactions energy: -1187.606 where: short stacking energy: -486.963 Base-Backbone interact. energy: -4.392 local terms energy: -606.051031 where: bonds (distance) C4'-P energy: -110.923 bonds (distance) P-C4' energy: -133.438 flat angles C4'-P-C4' energy: -132.007 flat angles P-C4'-P energy: -90.977 tors. eta vs tors. theta energy: -138.707 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1613.301605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.301605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.188639 (E_RNA) where: Base-Base interactions energy: -1072.982 where: short stacking energy: -448.233 Base-Backbone interact. energy: -0.712 local terms energy: -542.493977 where: bonds (distance) C4'-P energy: -126.273 bonds (distance) P-C4' energy: -121.545 flat angles C4'-P-C4' energy: -137.363 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -103.088 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1591.511720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.511720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.463377 (E_RNA) where: Base-Base interactions energy: -1067.166 where: short stacking energy: -464.198 Base-Backbone interact. energy: -2.276 local terms energy: -537.022181 where: bonds (distance) C4'-P energy: -113.315 bonds (distance) P-C4' energy: -100.627 flat angles C4'-P-C4' energy: -118.503 flat angles P-C4'-P energy: -80.804 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: 14.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1332.823297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.548230 (E_RNA) where: Base-Base interactions energy: -835.294 where: short stacking energy: -352.400 Base-Backbone interact. energy: -0.229 local terms energy: -511.025058 where: bonds (distance) C4'-P energy: -104.358 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -119.913 flat angles P-C4'-P energy: -74.706 tors. eta vs tors. theta energy: -88.528 Dist. restrs. and SS energy: 13.725 (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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1087.881303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.881303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.643050 (E_RNA) where: Base-Base interactions energy: -669.176 where: short stacking energy: -302.172 Base-Backbone interact. energy: -2.764 local terms energy: -447.702724 where: bonds (distance) C4'-P energy: -98.480 bonds (distance) P-C4' energy: -111.853 flat angles C4'-P-C4' energy: -109.150 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 31.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2383.897229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.897229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.274416 (E_RNA) where: Base-Base interactions energy: -1614.538 where: short stacking energy: -713.600 Base-Backbone interact. energy: 2.062 local terms energy: -773.798428 where: bonds (distance) C4'-P energy: -146.458 bonds (distance) P-C4' energy: -137.227 flat angles C4'-P-C4' energy: -159.901 flat angles P-C4'-P energy: -109.404 tors. eta vs tors. theta energy: -220.808 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2260.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.683479 (E_RNA) where: Base-Base interactions energy: -1519.227 where: short stacking energy: -652.415 Base-Backbone interact. energy: -6.015 local terms energy: -736.442203 where: bonds (distance) C4'-P energy: -130.103 bonds (distance) P-C4' energy: -145.220 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -94.414 tors. eta vs tors. theta energy: -204.189 Dist. restrs. and SS energy: 1.143 (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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2159.136598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.136598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.029169 (E_RNA) where: Base-Base interactions energy: -1440.601 where: short stacking energy: -640.407 Base-Backbone interact. energy: 3.843 local terms energy: -731.271649 where: bonds (distance) C4'-P energy: -142.863 bonds (distance) P-C4' energy: -132.601 flat angles C4'-P-C4' energy: -153.212 flat angles P-C4'-P energy: -100.594 tors. eta vs tors. theta energy: -202.002 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2018.191777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.008494 (E_RNA) where: Base-Base interactions energy: -1359.120 where: short stacking energy: -590.447 Base-Backbone interact. energy: -1.145 local terms energy: -660.743730 where: bonds (distance) C4'-P energy: -120.992 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -133.786 flat angles P-C4'-P energy: -87.549 tors. eta vs tors. theta energy: -179.164 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1904.670227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.670227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.943918 (E_RNA) where: Base-Base interactions energy: -1231.813 where: short stacking energy: -549.961 Base-Backbone interact. energy: -1.336 local terms energy: -675.794672 where: bonds (distance) C4'-P energy: -125.290 bonds (distance) P-C4' energy: -144.200 flat angles C4'-P-C4' energy: -141.201 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -170.780 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1866.850717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.850717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.425493 (E_RNA) where: Base-Base interactions energy: -1252.857 where: short stacking energy: -509.980 Base-Backbone interact. energy: -1.919 local terms energy: -616.648962 where: bonds (distance) C4'-P energy: -96.575 bonds (distance) P-C4' energy: -128.752 flat angles C4'-P-C4' energy: -136.669 flat angles P-C4'-P energy: -98.855 tors. eta vs tors. theta energy: -155.797 Dist. restrs. and SS energy: 4.575 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1636.679458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.679458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.190781 (E_RNA) where: Base-Base interactions energy: -1074.283 where: short stacking energy: -471.576 Base-Backbone interact. energy: -2.088 local terms energy: -573.820198 where: bonds (distance) C4'-P energy: -116.283 bonds (distance) P-C4' energy: -111.289 flat angles C4'-P-C4' energy: -121.000 flat angles P-C4'-P energy: -86.486 tors. eta vs tors. theta energy: -138.761 Dist. restrs. and SS energy: 13.511 (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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1509.897151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.897151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.109761 (E_RNA) where: Base-Base interactions energy: -939.716 where: short stacking energy: -402.581 Base-Backbone interact. energy: 4.925 local terms energy: -580.319127 where: bonds (distance) C4'-P energy: -117.541 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -129.451 flat angles P-C4'-P energy: -82.595 tors. eta vs tors. theta energy: -110.219 Dist. restrs. and SS energy: 5.213 (S_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: -1313.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.776981 (E_RNA) where: Base-Base interactions energy: -854.856 where: short stacking energy: -359.945 Base-Backbone interact. energy: -2.027 local terms energy: -471.893982 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -87.034 flat angles C4'-P-C4' energy: -123.753 flat angles P-C4'-P energy: -78.946 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: 15.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1133.803436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.803436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.282907 (E_RNA) where: Base-Base interactions energy: -722.170 where: short stacking energy: -284.438 Base-Backbone interact. energy: -2.817 local terms energy: -434.296293 where: bonds (distance) C4'-P energy: -104.315 bonds (distance) P-C4' energy: -120.381 flat angles C4'-P-C4' energy: -117.935 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 25.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2407.207053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.752719 (E_RNA) where: Base-Base interactions energy: -1634.832 where: short stacking energy: -711.227 Base-Backbone interact. energy: 0.340 local terms energy: -775.260209 where: bonds (distance) C4'-P energy: -143.927 bonds (distance) P-C4' energy: -131.689 flat angles C4'-P-C4' energy: -168.095 flat angles P-C4'-P energy: -104.010 tors. eta vs tors. theta energy: -227.539 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2271.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.199541 (E_RNA) where: Base-Base interactions energy: -1541.389 where: short stacking energy: -660.226 Base-Backbone interact. energy: -6.027 local terms energy: -725.783477 where: bonds (distance) C4'-P energy: -134.740 bonds (distance) P-C4' energy: -128.227 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -103.384 tors. eta vs tors. theta energy: -197.939 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2147.542708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.542708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.366413 (E_RNA) where: Base-Base interactions energy: -1427.806 where: short stacking energy: -621.801 Base-Backbone interact. energy: -0.795 local terms energy: -724.765430 where: bonds (distance) C4'-P energy: -130.602 bonds (distance) P-C4' energy: -132.555 flat angles C4'-P-C4' energy: -159.153 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -207.785 Dist. restrs. and SS energy: 5.824 (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: 189 Temperature: 1.050000 Total energy: -2054.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.614137 (E_RNA) where: Base-Base interactions energy: -1420.149 where: short stacking energy: -626.390 Base-Backbone interact. energy: -1.900 local terms energy: -634.565797 where: bonds (distance) C4'-P energy: -109.606 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -133.910 flat angles P-C4'-P energy: -78.103 tors. eta vs tors. theta energy: -177.659 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1904.505249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.505249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.645512 (E_RNA) where: Base-Base interactions energy: -1261.960 where: short stacking energy: -551.974 Base-Backbone interact. energy: -2.577 local terms energy: -646.107746 where: bonds (distance) C4'-P energy: -126.903 bonds (distance) P-C4' energy: -123.025 flat angles C4'-P-C4' energy: -135.592 flat angles P-C4'-P energy: -98.320 tors. eta vs tors. theta energy: -162.268 Dist. restrs. and SS energy: 6.140 (S_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: 189 Temperature: 1.150000 Total energy: -1874.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.030770 (E_RNA) where: Base-Base interactions energy: -1246.107 where: short stacking energy: -519.434 Base-Backbone interact. energy: -4.871 local terms energy: -633.052586 where: bonds (distance) C4'-P energy: -127.741 bonds (distance) P-C4' energy: -124.798 flat angles C4'-P-C4' energy: -134.007 flat angles P-C4'-P energy: -98.326 tors. eta vs tors. theta energy: -148.181 Dist. restrs. and SS energy: 9.961 (S_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: 189 Temperature: 1.200000 Total energy: -1655.131715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.131715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.203045 (E_RNA) where: Base-Base interactions energy: -1105.351 where: short stacking energy: -468.798 Base-Backbone interact. energy: -4.431 local terms energy: -553.421614 where: bonds (distance) C4'-P energy: -100.076 bonds (distance) P-C4' energy: -115.253 flat angles C4'-P-C4' energy: -134.956 flat angles P-C4'-P energy: -77.947 tors. eta vs tors. theta energy: -125.189 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1479.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.994002 (E_RNA) where: Base-Base interactions energy: -976.071 where: short stacking energy: -410.598 Base-Backbone interact. energy: 4.565 local terms energy: -511.487077 where: bonds (distance) C4'-P energy: -99.010 bonds (distance) P-C4' energy: -118.152 flat angles C4'-P-C4' energy: -126.690 flat angles P-C4'-P energy: -59.621 tors. eta vs tors. theta energy: -108.014 Dist. restrs. and SS energy: 3.590 (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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1342.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.046761 (E_RNA) where: Base-Base interactions energy: -866.358 where: short stacking energy: -362.062 Base-Backbone interact. energy: -3.928 local terms energy: -482.760918 where: bonds (distance) C4'-P energy: -108.453 bonds (distance) P-C4' energy: -116.195 flat angles C4'-P-C4' energy: -119.756 flat angles P-C4'-P energy: -66.246 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1167.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.009774 (E_RNA) where: Base-Base interactions energy: -726.514 where: short stacking energy: -321.031 Base-Backbone interact. energy: 4.137 local terms energy: -461.632567 where: bonds (distance) C4'-P energy: -94.771 bonds (distance) P-C4' energy: -114.528 flat angles C4'-P-C4' energy: -113.691 flat angles P-C4'-P energy: -90.124 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 16.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2405.565538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.565538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.601341 (E_RNA) where: Base-Base interactions energy: -1641.139 where: short stacking energy: -727.755 Base-Backbone interact. energy: -5.629 local terms energy: -760.833241 where: bonds (distance) C4'-P energy: -136.730 bonds (distance) P-C4' energy: -133.117 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -120.328 tors. eta vs tors. theta energy: -222.921 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2271.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.061980 (E_RNA) where: Base-Base interactions energy: -1537.343 where: short stacking energy: -693.146 Base-Backbone interact. energy: -1.378 local terms energy: -734.340926 where: bonds (distance) C4'-P energy: -146.794 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -149.896 flat angles P-C4'-P energy: -97.963 tors. eta vs tors. theta energy: -203.627 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2168.897283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.897283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.892748 (E_RNA) where: Base-Base interactions energy: -1415.781 where: short stacking energy: -631.360 Base-Backbone interact. energy: -0.793 local terms energy: -760.319275 where: bonds (distance) C4'-P energy: -138.477 bonds (distance) P-C4' energy: -137.897 flat angles C4'-P-C4' energy: -154.312 flat angles P-C4'-P energy: -120.080 tors. eta vs tors. theta energy: -209.553 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2049.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.607930 (E_RNA) where: Base-Base interactions energy: -1370.394 where: short stacking energy: -601.944 Base-Backbone interact. energy: -4.529 local terms energy: -675.684689 where: bonds (distance) C4'-P energy: -120.105 bonds (distance) P-C4' energy: -145.669 flat angles C4'-P-C4' energy: -149.074 flat angles P-C4'-P energy: -85.111 tors. eta vs tors. theta energy: -175.726 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1918.835980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.835980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.010228 (E_RNA) where: Base-Base interactions energy: -1270.331 where: short stacking energy: -572.324 Base-Backbone interact. energy: -5.768 local terms energy: -648.911258 where: bonds (distance) C4'-P energy: -120.073 bonds (distance) P-C4' energy: -125.256 flat angles C4'-P-C4' energy: -147.273 flat angles P-C4'-P energy: -95.702 tors. eta vs tors. theta energy: -160.607 Dist. restrs. and SS energy: 6.174 (S_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: 190 Temperature: 1.150000 Total energy: -1878.860157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.860157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.153585 (E_RNA) where: Base-Base interactions energy: -1266.401 where: short stacking energy: -530.926 Base-Backbone interact. energy: -0.941 local terms energy: -623.812295 where: bonds (distance) C4'-P energy: -118.041 bonds (distance) P-C4' energy: -122.323 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -95.638 tors. eta vs tors. theta energy: -150.325 Dist. restrs. and SS energy: 12.293 (S_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: 190 Temperature: 1.200000 Total energy: -1627.335249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.335249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.179964 (E_RNA) where: Base-Base interactions energy: -1066.029 where: short stacking energy: -471.555 Base-Backbone interact. energy: -0.225 local terms energy: -565.925804 where: bonds (distance) C4'-P energy: -117.396 bonds (distance) P-C4' energy: -122.102 flat angles C4'-P-C4' energy: -118.440 flat angles P-C4'-P energy: -67.655 tors. eta vs tors. theta energy: -140.332 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1521.152556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.589336 (E_RNA) where: Base-Base interactions energy: -969.115 where: short stacking energy: -414.071 Base-Backbone interact. energy: -0.186 local terms energy: -559.288049 where: bonds (distance) C4'-P energy: -122.516 bonds (distance) P-C4' energy: -134.899 flat angles C4'-P-C4' energy: -119.286 flat angles P-C4'-P energy: -79.991 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1311.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.738169 (E_RNA) where: Base-Base interactions energy: -862.175 where: short stacking energy: -366.507 Base-Backbone interact. energy: -3.045 local terms energy: -464.517858 where: bonds (distance) C4'-P energy: -98.072 bonds (distance) P-C4' energy: -116.796 flat angles C4'-P-C4' energy: -106.900 flat angles P-C4'-P energy: -66.907 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 18.509 (S_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: 190 Temperature: 1.350000 Total energy: -1222.810103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.810103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.884857 (E_RNA) where: Base-Base interactions energy: -781.399 where: short stacking energy: -337.611 Base-Backbone interact. energy: 1.360 local terms energy: -453.845915 where: bonds (distance) C4'-P energy: -112.475 bonds (distance) P-C4' energy: -109.699 flat angles C4'-P-C4' energy: -96.720 flat angles P-C4'-P energy: -64.044 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 11.075 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2399.224603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.224603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.863572 (E_RNA) where: Base-Base interactions energy: -1618.226 where: short stacking energy: -711.955 Base-Backbone interact. energy: -3.800 local terms energy: -778.838064 where: bonds (distance) C4'-P energy: -131.206 bonds (distance) P-C4' energy: -139.049 flat angles C4'-P-C4' energy: -162.428 flat angles P-C4'-P energy: -119.872 tors. eta vs tors. theta energy: -226.283 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2254.597007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.597007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.228129 (E_RNA) where: Base-Base interactions energy: -1532.680 where: short stacking energy: -638.856 Base-Backbone interact. energy: -0.293 local terms energy: -723.254591 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -138.689 flat angles C4'-P-C4' energy: -162.415 flat angles P-C4'-P energy: -105.902 tors. eta vs tors. theta energy: -186.526 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2114.946822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.946822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.746828 (E_RNA) where: Base-Base interactions energy: -1443.766 where: short stacking energy: -628.661 Base-Backbone interact. energy: -0.047 local terms energy: -677.933816 where: bonds (distance) C4'-P energy: -112.286 bonds (distance) P-C4' energy: -127.578 flat angles C4'-P-C4' energy: -151.081 flat angles P-C4'-P energy: -98.910 tors. eta vs tors. theta energy: -188.080 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1982.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.979315 (E_RNA) where: Base-Base interactions energy: -1326.075 where: short stacking energy: -585.038 Base-Backbone interact. energy: -1.591 local terms energy: -662.313626 where: bonds (distance) C4'-P energy: -126.452 bonds (distance) P-C4' energy: -120.312 flat angles C4'-P-C4' energy: -141.735 flat angles P-C4'-P energy: -97.034 tors. eta vs tors. theta energy: -176.781 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1984.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.707127 (E_RNA) where: Base-Base interactions energy: -1326.454 where: short stacking energy: -578.902 Base-Backbone interact. energy: -0.555 local terms energy: -660.698254 where: bonds (distance) C4'-P energy: -122.300 bonds (distance) P-C4' energy: -127.214 flat angles C4'-P-C4' energy: -152.279 flat angles P-C4'-P energy: -93.729 tors. eta vs tors. theta energy: -165.176 Dist. restrs. and SS energy: 3.133 (S_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: 191 Temperature: 1.150000 Total energy: -1849.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.305881 (E_RNA) where: Base-Base interactions energy: -1251.534 where: short stacking energy: -530.638 Base-Backbone interact. energy: -3.669 local terms energy: -603.103695 where: bonds (distance) C4'-P energy: -109.267 bonds (distance) P-C4' energy: -111.033 flat angles C4'-P-C4' energy: -148.547 flat angles P-C4'-P energy: -77.195 tors. eta vs tors. theta energy: -157.062 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1635.364088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.364088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.618409 (E_RNA) where: Base-Base interactions energy: -1085.642 where: short stacking energy: -516.292 Base-Backbone interact. energy: -4.335 local terms energy: -556.642002 where: bonds (distance) C4'-P energy: -98.706 bonds (distance) P-C4' energy: -113.575 flat angles C4'-P-C4' energy: -133.515 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -138.213 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1556.668348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.668348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.993362 (E_RNA) where: Base-Base interactions energy: -1005.319 where: short stacking energy: -416.938 Base-Backbone interact. energy: 1.477 local terms energy: -555.150917 where: bonds (distance) C4'-P energy: -112.444 bonds (distance) P-C4' energy: -135.930 flat angles C4'-P-C4' energy: -134.234 flat angles P-C4'-P energy: -76.486 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1307.118977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.118977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.067370 (E_RNA) where: Base-Base interactions energy: -821.507 where: short stacking energy: -344.730 Base-Backbone interact. energy: -0.348 local terms energy: -497.211866 where: bonds (distance) C4'-P energy: -111.567 bonds (distance) P-C4' energy: -133.518 flat angles C4'-P-C4' energy: -111.021 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 11.948 (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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1189.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.183176 (E_RNA) where: Base-Base interactions energy: -738.898 where: short stacking energy: -315.468 Base-Backbone interact. energy: 3.350 local terms energy: -472.635229 where: bonds (distance) C4'-P energy: -108.225 bonds (distance) P-C4' energy: -139.531 flat angles C4'-P-C4' energy: -90.829 flat angles P-C4'-P energy: -62.465 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 18.393 (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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2383.206238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.206238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.796675 (E_RNA) where: Base-Base interactions energy: -1624.149 where: short stacking energy: -727.232 Base-Backbone interact. energy: -3.576 local terms energy: -757.071804 where: bonds (distance) C4'-P energy: -126.287 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -156.324 flat angles P-C4'-P energy: -113.546 tors. eta vs tors. theta energy: -222.670 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2256.482480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.482480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.303732 (E_RNA) where: Base-Base interactions energy: -1537.181 where: short stacking energy: -670.699 Base-Backbone interact. energy: -0.250 local terms energy: -719.872757 where: bonds (distance) C4'-P energy: -131.756 bonds (distance) P-C4' energy: -143.685 flat angles C4'-P-C4' energy: -143.676 flat angles P-C4'-P energy: -107.910 tors. eta vs tors. theta energy: -192.845 Dist. restrs. and SS energy: 0.821 (S_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: 192 Temperature: 1.000000 Total energy: -2146.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.668353 (E_RNA) where: Base-Base interactions energy: -1450.146 where: short stacking energy: -631.076 Base-Backbone interact. energy: 1.290 local terms energy: -701.812276 where: bonds (distance) C4'-P energy: -121.252 bonds (distance) P-C4' energy: -134.401 flat angles C4'-P-C4' energy: -152.355 flat angles P-C4'-P energy: -104.365 tors. eta vs tors. theta energy: -189.439 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2014.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.822563 (E_RNA) where: Base-Base interactions energy: -1359.099 where: short stacking energy: -586.759 Base-Backbone interact. energy: -0.528 local terms energy: -659.195414 where: bonds (distance) C4'-P energy: -133.124 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -136.197 flat angles P-C4'-P energy: -92.804 tors. eta vs tors. theta energy: -176.637 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1979.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.789709 (E_RNA) where: Base-Base interactions energy: -1350.591 where: short stacking energy: -581.711 Base-Backbone interact. energy: 3.638 local terms energy: -636.836897 where: bonds (distance) C4'-P energy: -114.483 bonds (distance) P-C4' energy: -127.502 flat angles C4'-P-C4' energy: -143.093 flat angles P-C4'-P energy: -88.869 tors. eta vs tors. theta energy: -162.889 Dist. restrs. and SS energy: 4.108 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1878.268085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.268085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.860446 (E_RNA) where: Base-Base interactions energy: -1266.837 where: short stacking energy: -532.416 Base-Backbone interact. energy: -4.562 local terms energy: -615.461114 where: bonds (distance) C4'-P energy: -106.983 bonds (distance) P-C4' energy: -128.837 flat angles C4'-P-C4' energy: -134.861 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -153.343 Dist. restrs. and SS energy: 8.592 (S_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: 192 Temperature: 1.200000 Total energy: -1655.092265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.092265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.314060 (E_RNA) where: Base-Base interactions energy: -1075.748 where: short stacking energy: -481.090 Base-Backbone interact. energy: 6.226 local terms energy: -593.792082 where: bonds (distance) C4'-P energy: -123.150 bonds (distance) P-C4' energy: -127.380 flat angles C4'-P-C4' energy: -133.052 flat angles P-C4'-P energy: -75.117 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1488.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.338980 (E_RNA) where: Base-Base interactions energy: -971.943 where: short stacking energy: -386.539 Base-Backbone interact. energy: -3.539 local terms energy: -515.857030 where: bonds (distance) C4'-P energy: -112.726 bonds (distance) P-C4' energy: -113.268 flat angles C4'-P-C4' energy: -126.223 flat angles P-C4'-P energy: -70.319 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1290.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.190909 (E_RNA) where: Base-Base interactions energy: -808.496 where: short stacking energy: -359.020 Base-Backbone interact. energy: -0.665 local terms energy: -507.029984 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -102.804 flat angles C4'-P-C4' energy: -125.594 flat angles P-C4'-P energy: -77.384 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 25.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1163.533155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.533155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.374247 (E_RNA) where: Base-Base interactions energy: -736.289 where: short stacking energy: -306.256 Base-Backbone interact. energy: 0.496 local terms energy: -445.580807 where: bonds (distance) C4'-P energy: -104.629 bonds (distance) P-C4' energy: -122.378 flat angles C4'-P-C4' energy: -101.423 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 17.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2412.035664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.035664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.585680 (E_RNA) where: Base-Base interactions energy: -1636.111 where: short stacking energy: -755.066 Base-Backbone interact. energy: 4.097 local terms energy: -782.572349 where: bonds (distance) C4'-P energy: -140.195 bonds (distance) P-C4' energy: -135.304 flat angles C4'-P-C4' energy: -176.957 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -228.680 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2254.069027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.069027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.344445 (E_RNA) where: Base-Base interactions energy: -1514.148 where: short stacking energy: -636.521 Base-Backbone interact. energy: -7.467 local terms energy: -734.729702 where: bonds (distance) C4'-P energy: -149.263 bonds (distance) P-C4' energy: -139.376 flat angles C4'-P-C4' energy: -149.635 flat angles P-C4'-P energy: -112.059 tors. eta vs tors. theta energy: -184.396 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2171.709453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.709453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.376571 (E_RNA) where: Base-Base interactions energy: -1484.820 where: short stacking energy: -626.365 Base-Backbone interact. energy: -2.492 local terms energy: -691.064375 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -128.819 flat angles C4'-P-C4' energy: -146.840 flat angles P-C4'-P energy: -98.368 tors. eta vs tors. theta energy: -190.219 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2010.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.323307 (E_RNA) where: Base-Base interactions energy: -1349.418 where: short stacking energy: -595.738 Base-Backbone interact. energy: -2.604 local terms energy: -665.301123 where: bonds (distance) C4'-P energy: -124.274 bonds (distance) P-C4' energy: -133.771 flat angles C4'-P-C4' energy: -148.624 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -193.248 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1975.786929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.786929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.046602 (E_RNA) where: Base-Base interactions energy: -1308.163 where: short stacking energy: -585.658 Base-Backbone interact. energy: -0.391 local terms energy: -673.492441 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -141.672 flat angles C4'-P-C4' energy: -144.187 flat angles P-C4'-P energy: -88.849 tors. eta vs tors. theta energy: -174.904 Dist. restrs. and SS energy: 6.260 (S_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: 193 Temperature: 1.150000 Total energy: -1856.741340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.741340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.799158 (E_RNA) where: Base-Base interactions energy: -1251.454 where: short stacking energy: -543.065 Base-Backbone interact. energy: 2.335 local terms energy: -621.680025 where: bonds (distance) C4'-P energy: -132.476 bonds (distance) P-C4' energy: -114.428 flat angles C4'-P-C4' energy: -139.051 flat angles P-C4'-P energy: -83.877 tors. eta vs tors. theta energy: -151.848 Dist. restrs. and SS energy: 14.058 (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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1628.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.498642 (E_RNA) where: Base-Base interactions energy: -1097.978 where: short stacking energy: -468.228 Base-Backbone interact. energy: -1.140 local terms energy: -538.380657 where: bonds (distance) C4'-P energy: -95.265 bonds (distance) P-C4' energy: -121.067 flat angles C4'-P-C4' energy: -114.234 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -124.304 Dist. restrs. and SS energy: 8.790 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1537.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.749184 (E_RNA) where: Base-Base interactions energy: -984.946 where: short stacking energy: -420.801 Base-Backbone interact. energy: -2.673 local terms energy: -558.129953 where: bonds (distance) C4'-P energy: -117.039 bonds (distance) P-C4' energy: -119.575 flat angles C4'-P-C4' energy: -151.088 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -110.440 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1335.855298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.855298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.245790 (E_RNA) where: Base-Base interactions energy: -845.880 where: short stacking energy: -368.950 Base-Backbone interact. energy: 3.123 local terms energy: -513.488953 where: bonds (distance) C4'-P energy: -111.614 bonds (distance) P-C4' energy: -133.532 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -98.790 Dist. restrs. and SS energy: 20.390 (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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1180.288972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.288972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.508613 (E_RNA) where: Base-Base interactions energy: -777.817 where: short stacking energy: -341.496 Base-Backbone interact. energy: -3.163 local terms energy: -429.529064 where: bonds (distance) C4'-P energy: -102.969 bonds (distance) P-C4' energy: -99.877 flat angles C4'-P-C4' energy: -107.882 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 30.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2400.607511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.607511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.157820 (E_RNA) where: Base-Base interactions energy: -1630.039 where: short stacking energy: -684.675 Base-Backbone interact. energy: -3.579 local terms energy: -768.539918 where: bonds (distance) C4'-P energy: -143.852 bonds (distance) P-C4' energy: -143.345 flat angles C4'-P-C4' energy: -161.533 flat angles P-C4'-P energy: -96.722 tors. eta vs tors. theta energy: -223.087 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2278.784136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.784136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.931635 (E_RNA) where: Base-Base interactions energy: -1547.126 where: short stacking energy: -645.734 Base-Backbone interact. energy: -3.783 local terms energy: -729.022642 where: bonds (distance) C4'-P energy: -131.646 bonds (distance) P-C4' energy: -141.270 flat angles C4'-P-C4' energy: -166.153 flat angles P-C4'-P energy: -101.861 tors. eta vs tors. theta energy: -188.093 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2153.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.672281 (E_RNA) where: Base-Base interactions energy: -1423.354 where: short stacking energy: -605.131 Base-Backbone interact. energy: -7.552 local terms energy: -728.765988 where: bonds (distance) C4'-P energy: -137.717 bonds (distance) P-C4' energy: -141.239 flat angles C4'-P-C4' energy: -148.701 flat angles P-C4'-P energy: -107.987 tors. eta vs tors. theta energy: -193.121 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1985.100129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.100129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.899772 (E_RNA) where: Base-Base interactions energy: -1332.922 where: short stacking energy: -566.699 Base-Backbone interact. energy: -0.439 local terms energy: -656.538751 where: bonds (distance) C4'-P energy: -107.574 bonds (distance) P-C4' energy: -134.085 flat angles C4'-P-C4' energy: -135.942 flat angles P-C4'-P energy: -103.917 tors. eta vs tors. theta energy: -175.021 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1972.908336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.908336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.968240 (E_RNA) where: Base-Base interactions energy: -1302.044 where: short stacking energy: -569.663 Base-Backbone interact. energy: -3.931 local terms energy: -670.993413 where: bonds (distance) C4'-P energy: -134.142 bonds (distance) P-C4' energy: -139.206 flat angles C4'-P-C4' energy: -134.160 flat angles P-C4'-P energy: -97.873 tors. eta vs tors. theta energy: -165.613 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1834.186366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.186366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.881891 (E_RNA) where: Base-Base interactions energy: -1227.028 where: short stacking energy: -529.904 Base-Backbone interact. energy: -4.194 local terms energy: -610.659501 where: bonds (distance) C4'-P energy: -121.855 bonds (distance) P-C4' energy: -139.814 flat angles C4'-P-C4' energy: -130.600 flat angles P-C4'-P energy: -78.428 tors. eta vs tors. theta energy: -139.962 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1663.296382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.296382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.502224 (E_RNA) where: Base-Base interactions energy: -1100.797 where: short stacking energy: -494.908 Base-Backbone interact. energy: 1.563 local terms energy: -571.267771 where: bonds (distance) C4'-P energy: -109.046 bonds (distance) P-C4' energy: -119.970 flat angles C4'-P-C4' energy: -137.591 flat angles P-C4'-P energy: -70.718 tors. eta vs tors. theta energy: -133.942 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1513.986148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.986148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.403265 (E_RNA) where: Base-Base interactions energy: -975.571 where: short stacking energy: -416.765 Base-Backbone interact. energy: -2.351 local terms energy: -542.481607 where: bonds (distance) C4'-P energy: -121.301 bonds (distance) P-C4' energy: -108.509 flat angles C4'-P-C4' energy: -132.502 flat angles P-C4'-P energy: -67.654 tors. eta vs tors. theta energy: -112.517 Dist. restrs. and SS energy: 6.417 (S_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: -1302.263813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.263813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.274646 (E_RNA) where: Base-Base interactions energy: -852.002 where: short stacking energy: -360.669 Base-Backbone interact. energy: 2.391 local terms energy: -475.663919 where: bonds (distance) C4'-P energy: -97.647 bonds (distance) P-C4' energy: -114.056 flat angles C4'-P-C4' energy: -110.683 flat angles P-C4'-P energy: -69.695 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 23.011 (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: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1169.676279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.676279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.758046 (E_RNA) where: Base-Base interactions energy: -752.681 where: short stacking energy: -335.106 Base-Backbone interact. energy: -2.549 local terms energy: -436.527758 where: bonds (distance) C4'-P energy: -101.031 bonds (distance) P-C4' energy: -116.190 flat angles C4'-P-C4' energy: -109.563 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 22.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2419.263711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.060783 (E_RNA) where: Base-Base interactions energy: -1652.957 where: short stacking energy: -685.762 Base-Backbone interact. energy: -3.838 local terms energy: -764.265876 where: bonds (distance) C4'-P energy: -148.885 bonds (distance) P-C4' energy: -127.962 flat angles C4'-P-C4' energy: -162.060 flat angles P-C4'-P energy: -106.185 tors. eta vs tors. theta energy: -219.174 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2233.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.534260 (E_RNA) where: Base-Base interactions energy: -1518.349 where: short stacking energy: -661.061 Base-Backbone interact. energy: -2.241 local terms energy: -715.944099 where: bonds (distance) C4'-P energy: -133.031 bonds (distance) P-C4' energy: -139.512 flat angles C4'-P-C4' energy: -151.255 flat angles P-C4'-P energy: -105.699 tors. eta vs tors. theta energy: -186.447 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2151.910076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.910076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.424120 (E_RNA) where: Base-Base interactions energy: -1442.385 where: short stacking energy: -632.408 Base-Backbone interact. energy: -3.481 local terms energy: -711.557625 where: bonds (distance) C4'-P energy: -141.930 bonds (distance) P-C4' energy: -131.056 flat angles C4'-P-C4' energy: -141.913 flat angles P-C4'-P energy: -103.665 tors. eta vs tors. theta energy: -192.994 Dist. restrs. and SS energy: 5.514 (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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1997.511608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.511608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.198917 (E_RNA) where: Base-Base interactions energy: -1370.041 where: short stacking energy: -600.334 Base-Backbone interact. energy: 1.311 local terms energy: -634.468239 where: bonds (distance) C4'-P energy: -121.120 bonds (distance) P-C4' energy: -128.197 flat angles C4'-P-C4' energy: -132.256 flat angles P-C4'-P energy: -83.765 tors. eta vs tors. theta energy: -169.131 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1938.944347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.944347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.296850 (E_RNA) where: Base-Base interactions energy: -1323.654 where: short stacking energy: -573.007 Base-Backbone interact. energy: -1.770 local terms energy: -617.873493 where: bonds (distance) C4'-P energy: -121.481 bonds (distance) P-C4' energy: -122.767 flat angles C4'-P-C4' energy: -143.709 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -156.680 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1830.447100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.373756 (E_RNA) where: Base-Base interactions energy: -1245.301 where: short stacking energy: -534.625 Base-Backbone interact. energy: -0.102 local terms energy: -592.970072 where: bonds (distance) C4'-P energy: -98.271 bonds (distance) P-C4' energy: -129.671 flat angles C4'-P-C4' energy: -130.880 flat angles P-C4'-P energy: -89.381 tors. eta vs tors. theta energy: -144.767 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1645.371706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.371706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.765018 (E_RNA) where: Base-Base interactions energy: -1079.752 where: short stacking energy: -466.833 Base-Backbone interact. energy: 1.415 local terms energy: -574.428132 where: bonds (distance) C4'-P energy: -127.134 bonds (distance) P-C4' energy: -124.072 flat angles C4'-P-C4' energy: -138.052 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -127.196 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1499.407819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.407819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.427872 (E_RNA) where: Base-Base interactions energy: -1004.839 where: short stacking energy: -422.374 Base-Backbone interact. energy: -0.382 local terms energy: -502.206945 where: bonds (distance) C4'-P energy: -99.639 bonds (distance) P-C4' energy: -104.440 flat angles C4'-P-C4' energy: -112.104 flat angles P-C4'-P energy: -89.327 tors. eta vs tors. theta energy: -96.697 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1334.741462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.741462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.924160 (E_RNA) where: Base-Base interactions energy: -862.850 where: short stacking energy: -358.594 Base-Backbone interact. energy: -1.228 local terms energy: -488.845890 where: bonds (distance) C4'-P energy: -105.755 bonds (distance) P-C4' energy: -125.376 flat angles C4'-P-C4' energy: -106.228 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 18.183 (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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1180.775519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.775519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.448262 (E_RNA) where: Base-Base interactions energy: -746.408 where: short stacking energy: -306.039 Base-Backbone interact. energy: 5.004 local terms energy: -459.044604 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -113.773 flat angles C4'-P-C4' energy: -115.573 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 19.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2402.267487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.267487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.710802 (E_RNA) where: Base-Base interactions energy: -1661.041 where: short stacking energy: -695.912 Base-Backbone interact. energy: -3.944 local terms energy: -738.726254 where: bonds (distance) C4'-P energy: -117.876 bonds (distance) P-C4' energy: -147.015 flat angles C4'-P-C4' energy: -150.879 flat angles P-C4'-P energy: -112.430 tors. eta vs tors. theta energy: -210.527 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2281.029335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.029335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.378681 (E_RNA) where: Base-Base interactions energy: -1518.524 where: short stacking energy: -627.127 Base-Backbone interact. energy: -4.951 local terms energy: -758.902957 where: bonds (distance) C4'-P energy: -154.704 bonds (distance) P-C4' energy: -142.229 flat angles C4'-P-C4' energy: -158.303 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -203.559 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2131.710223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.710223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.594019 (E_RNA) where: Base-Base interactions energy: -1441.897 where: short stacking energy: -624.035 Base-Backbone interact. energy: -0.156 local terms energy: -694.540663 where: bonds (distance) C4'-P energy: -146.380 bonds (distance) P-C4' energy: -124.575 flat angles C4'-P-C4' energy: -140.536 flat angles P-C4'-P energy: -103.363 tors. eta vs tors. theta energy: -179.687 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2039.559972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.559972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.892468 (E_RNA) where: Base-Base interactions energy: -1351.013 where: short stacking energy: -602.771 Base-Backbone interact. energy: 4.812 local terms energy: -698.691774 where: bonds (distance) C4'-P energy: -120.708 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -156.402 flat angles P-C4'-P energy: -113.255 tors. eta vs tors. theta energy: -186.801 Dist. restrs. and SS energy: 5.332 (S_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: 196 Temperature: 1.100000 Total energy: -1934.419647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.419647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.717911 (E_RNA) where: Base-Base interactions energy: -1321.724 where: short stacking energy: -578.873 Base-Backbone interact. energy: -3.473 local terms energy: -612.521168 where: bonds (distance) C4'-P energy: -106.110 bonds (distance) P-C4' energy: -127.653 flat angles C4'-P-C4' energy: -138.715 flat angles P-C4'-P energy: -84.739 tors. eta vs tors. theta energy: -155.304 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1768.413433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.413433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.487553 (E_RNA) where: Base-Base interactions energy: -1209.595 where: short stacking energy: -467.114 Base-Backbone interact. energy: -2.289 local terms energy: -562.603487 where: bonds (distance) C4'-P energy: -122.197 bonds (distance) P-C4' energy: -113.108 flat angles C4'-P-C4' energy: -118.236 flat angles P-C4'-P energy: -80.780 tors. eta vs tors. theta energy: -128.282 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1606.669331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.669331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.607447 (E_RNA) where: Base-Base interactions energy: -1058.382 where: short stacking energy: -435.319 Base-Backbone interact. energy: 3.470 local terms energy: -555.694604 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -126.155 flat angles C4'-P-C4' energy: -134.174 flat angles P-C4'-P energy: -85.790 tors. eta vs tors. theta energy: -92.380 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1547.671434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.671434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.128639 (E_RNA) where: Base-Base interactions energy: -1022.807 where: short stacking energy: -444.696 Base-Backbone interact. energy: -3.075 local terms energy: -531.246437 where: bonds (distance) C4'-P energy: -110.029 bonds (distance) P-C4' energy: -98.690 flat angles C4'-P-C4' energy: -114.655 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -120.141 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1297.157225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.157225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.997504 (E_RNA) where: Base-Base interactions energy: -813.744 where: short stacking energy: -370.175 Base-Backbone interact. energy: 0.776 local terms energy: -506.029764 where: bonds (distance) C4'-P energy: -104.210 bonds (distance) P-C4' energy: -109.790 flat angles C4'-P-C4' energy: -124.976 flat angles P-C4'-P energy: -72.976 tors. eta vs tors. theta energy: -94.078 Dist. restrs. and SS energy: 21.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1184.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.419088 (E_RNA) where: Base-Base interactions energy: -782.517 where: short stacking energy: -330.935 Base-Backbone interact. energy: 0.179 local terms energy: -429.080237 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -86.659 flat angles C4'-P-C4' energy: -102.195 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 26.753 (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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2421.012267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.351482 (E_RNA) where: Base-Base interactions energy: -1645.669 where: short stacking energy: -712.457 Base-Backbone interact. energy: -3.813 local terms energy: -772.870115 where: bonds (distance) C4'-P energy: -137.679 bonds (distance) P-C4' energy: -146.957 flat angles C4'-P-C4' energy: -160.521 flat angles P-C4'-P energy: -106.044 tors. eta vs tors. theta energy: -221.671 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2267.242494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.242494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.864669 (E_RNA) where: Base-Base interactions energy: -1535.355 where: short stacking energy: -658.222 Base-Backbone interact. energy: 2.244 local terms energy: -736.753464 where: bonds (distance) C4'-P energy: -133.691 bonds (distance) P-C4' energy: -146.600 flat angles C4'-P-C4' energy: -165.159 flat angles P-C4'-P energy: -93.978 tors. eta vs tors. theta energy: -197.325 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2134.044326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.044326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.083629 (E_RNA) where: Base-Base interactions energy: -1446.187 where: short stacking energy: -611.819 Base-Backbone interact. energy: -2.283 local terms energy: -691.613837 where: bonds (distance) C4'-P energy: -130.578 bonds (distance) P-C4' energy: -131.482 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -101.023 tors. eta vs tors. theta energy: -178.699 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2044.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.973090 (E_RNA) where: Base-Base interactions energy: -1356.158 where: short stacking energy: -605.080 Base-Backbone interact. energy: -1.224 local terms energy: -693.591157 where: bonds (distance) C4'-P energy: -120.082 bonds (distance) P-C4' energy: -133.011 flat angles C4'-P-C4' energy: -151.473 flat angles P-C4'-P energy: -102.911 tors. eta vs tors. theta energy: -186.113 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1934.174682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.174682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.445778 (E_RNA) where: Base-Base interactions energy: -1298.141 where: short stacking energy: -554.822 Base-Backbone interact. energy: 0.728 local terms energy: -639.032671 where: bonds (distance) C4'-P energy: -102.307 bonds (distance) P-C4' energy: -136.605 flat angles C4'-P-C4' energy: -142.965 flat angles P-C4'-P energy: -95.781 tors. eta vs tors. theta energy: -161.374 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1782.440858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.440858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.392709 (E_RNA) where: Base-Base interactions energy: -1207.008 where: short stacking energy: -485.767 Base-Backbone interact. energy: 0.386 local terms energy: -591.770719 where: bonds (distance) C4'-P energy: -114.656 bonds (distance) P-C4' energy: -131.755 flat angles C4'-P-C4' energy: -144.137 flat angles P-C4'-P energy: -70.302 tors. eta vs tors. theta energy: -130.920 Dist. restrs. and SS energy: 15.952 (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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1615.976686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.976686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.911031 (E_RNA) where: Base-Base interactions energy: -1114.113 where: short stacking energy: -469.498 Base-Backbone interact. energy: -0.166 local terms energy: -507.632217 where: bonds (distance) C4'-P energy: -105.093 bonds (distance) P-C4' energy: -122.858 flat angles C4'-P-C4' energy: -118.223 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1480.060867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.060867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.882377 (E_RNA) where: Base-Base interactions energy: -977.877 where: short stacking energy: -418.818 Base-Backbone interact. energy: 2.560 local terms energy: -510.565756 where: bonds (distance) C4'-P energy: -95.736 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -125.116 flat angles P-C4'-P energy: -71.586 tors. eta vs tors. theta energy: -103.092 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1317.530368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.530368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.071768 (E_RNA) where: Base-Base interactions energy: -849.649 where: short stacking energy: -371.771 Base-Backbone interact. energy: 1.754 local terms energy: -488.176340 where: bonds (distance) C4'-P energy: -102.892 bonds (distance) P-C4' energy: -103.724 flat angles C4'-P-C4' energy: -114.255 flat angles P-C4'-P energy: -78.638 tors. eta vs tors. theta energy: -88.667 Dist. restrs. and SS energy: 18.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1212.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.693406 (E_RNA) where: Base-Base interactions energy: -772.543 where: short stacking energy: -316.345 Base-Backbone interact. energy: -1.734 local terms energy: -462.417026 where: bonds (distance) C4'-P energy: -101.842 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -120.553 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 24.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2418.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.436956 (E_RNA) where: Base-Base interactions energy: -1624.287 where: short stacking energy: -725.893 Base-Backbone interact. energy: -4.945 local terms energy: -791.204835 where: bonds (distance) C4'-P energy: -138.536 bonds (distance) P-C4' energy: -144.867 flat angles C4'-P-C4' energy: -162.048 flat angles P-C4'-P energy: -113.883 tors. eta vs tors. theta energy: -231.872 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2241.518992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.518992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.687188 (E_RNA) where: Base-Base interactions energy: -1531.743 where: short stacking energy: -651.624 Base-Backbone interact. energy: -4.361 local terms energy: -707.582602 where: bonds (distance) C4'-P energy: -118.045 bonds (distance) P-C4' energy: -136.362 flat angles C4'-P-C4' energy: -155.679 flat angles P-C4'-P energy: -100.654 tors. eta vs tors. theta energy: -196.842 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2143.149006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.149006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.459194 (E_RNA) where: Base-Base interactions energy: -1453.607 where: short stacking energy: -631.010 Base-Backbone interact. energy: 3.155 local terms energy: -700.006937 where: bonds (distance) C4'-P energy: -135.280 bonds (distance) P-C4' energy: -129.830 flat angles C4'-P-C4' energy: -150.151 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -185.011 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2010.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.561589 (E_RNA) where: Base-Base interactions energy: -1351.583 where: short stacking energy: -604.806 Base-Backbone interact. energy: -0.493 local terms energy: -663.485482 where: bonds (distance) C4'-P energy: -127.413 bonds (distance) P-C4' energy: -137.874 flat angles C4'-P-C4' energy: -142.881 flat angles P-C4'-P energy: -82.662 tors. eta vs tors. theta energy: -172.655 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1941.368084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.368084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.445384 (E_RNA) where: Base-Base interactions energy: -1288.672 where: short stacking energy: -565.889 Base-Backbone interact. energy: 0.551 local terms energy: -658.324749 where: bonds (distance) C4'-P energy: -117.717 bonds (distance) P-C4' energy: -130.713 flat angles C4'-P-C4' energy: -146.513 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -172.296 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1831.190269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.190269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.119049 (E_RNA) where: Base-Base interactions energy: -1225.867 where: short stacking energy: -498.442 Base-Backbone interact. energy: -4.531 local terms energy: -613.720785 where: bonds (distance) C4'-P energy: -125.471 bonds (distance) P-C4' energy: -132.483 flat angles C4'-P-C4' energy: -135.312 flat angles P-C4'-P energy: -82.469 tors. eta vs tors. theta energy: -137.986 Dist. restrs. and SS energy: 12.929 (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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1610.405819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.405819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.332175 (E_RNA) where: Base-Base interactions energy: -1071.003 where: short stacking energy: -439.436 Base-Backbone interact. energy: -3.665 local terms energy: -541.664464 where: bonds (distance) C4'-P energy: -107.761 bonds (distance) P-C4' energy: -113.032 flat angles C4'-P-C4' energy: -137.003 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1545.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.937035 (E_RNA) where: Base-Base interactions energy: -1020.602 where: short stacking energy: -442.126 Base-Backbone interact. energy: -1.418 local terms energy: -534.917552 where: bonds (distance) C4'-P energy: -107.482 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -105.623 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -113.168 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1335.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.211753 (E_RNA) where: Base-Base interactions energy: -867.112 where: short stacking energy: -394.869 Base-Backbone interact. energy: -2.587 local terms energy: -485.512816 where: bonds (distance) C4'-P energy: -100.028 bonds (distance) P-C4' energy: -98.905 flat angles C4'-P-C4' energy: -115.981 flat angles P-C4'-P energy: -75.439 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: 20.011 (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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1195.569682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.569682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.611445 (E_RNA) where: Base-Base interactions energy: -753.093 where: short stacking energy: -313.156 Base-Backbone interact. energy: 6.245 local terms energy: -472.763301 where: bonds (distance) C4'-P energy: -103.570 bonds (distance) P-C4' energy: -128.702 flat angles C4'-P-C4' energy: -114.009 flat angles P-C4'-P energy: -71.461 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 24.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2402.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.194207 (E_RNA) where: Base-Base interactions energy: -1623.492 where: short stacking energy: -698.650 Base-Backbone interact. energy: -6.795 local terms energy: -773.907308 where: bonds (distance) C4'-P energy: -143.392 bonds (distance) P-C4' energy: -143.361 flat angles C4'-P-C4' energy: -171.279 flat angles P-C4'-P energy: -96.515 tors. eta vs tors. theta energy: -219.360 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2242.795811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.795811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.809680 (E_RNA) where: Base-Base interactions energy: -1530.639 where: short stacking energy: -661.923 Base-Backbone interact. energy: -1.344 local terms energy: -712.826814 where: bonds (distance) C4'-P energy: -138.258 bonds (distance) P-C4' energy: -149.260 flat angles C4'-P-C4' energy: -143.709 flat angles P-C4'-P energy: -88.039 tors. eta vs tors. theta energy: -193.560 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2134.271134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.271134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.532428 (E_RNA) where: Base-Base interactions energy: -1454.736 where: short stacking energy: -613.421 Base-Backbone interact. energy: -3.241 local terms energy: -684.555605 where: bonds (distance) C4'-P energy: -129.615 bonds (distance) P-C4' energy: -132.599 flat angles C4'-P-C4' energy: -144.595 flat angles P-C4'-P energy: -90.052 tors. eta vs tors. theta energy: -187.695 Dist. restrs. and SS energy: 8.261 (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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2003.160044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.160044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.417606 (E_RNA) where: Base-Base interactions energy: -1324.171 where: short stacking energy: -568.869 Base-Backbone interact. energy: -1.110 local terms energy: -684.135935 where: bonds (distance) C4'-P energy: -146.216 bonds (distance) P-C4' energy: -134.112 flat angles C4'-P-C4' energy: -134.020 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -170.585 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1941.189994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.189994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.501845 (E_RNA) where: Base-Base interactions energy: -1293.227 where: short stacking energy: -572.789 Base-Backbone interact. energy: -0.039 local terms energy: -653.235633 where: bonds (distance) C4'-P energy: -122.463 bonds (distance) P-C4' energy: -136.043 flat angles C4'-P-C4' energy: -142.000 flat angles P-C4'-P energy: -79.414 tors. eta vs tors. theta energy: -173.315 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1854.873018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.873018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.598926 (E_RNA) where: Base-Base interactions energy: -1238.066 where: short stacking energy: -514.341 Base-Backbone interact. energy: -3.215 local terms energy: -624.318367 where: bonds (distance) C4'-P energy: -127.884 bonds (distance) P-C4' energy: -120.834 flat angles C4'-P-C4' energy: -135.399 flat angles P-C4'-P energy: -89.300 tors. eta vs tors. theta energy: -150.901 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1590.731313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.731313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.208425 (E_RNA) where: Base-Base interactions energy: -1033.434 where: short stacking energy: -442.778 Base-Backbone interact. energy: 1.864 local terms energy: -566.638826 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -121.313 flat angles C4'-P-C4' energy: -121.696 flat angles P-C4'-P energy: -84.793 tors. eta vs tors. theta energy: -127.221 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1490.572437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.572437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.492579 (E_RNA) where: Base-Base interactions energy: -966.708 where: short stacking energy: -402.204 Base-Backbone interact. energy: -2.037 local terms energy: -533.748035 where: bonds (distance) C4'-P energy: -102.078 bonds (distance) P-C4' energy: -138.466 flat angles C4'-P-C4' energy: -117.893 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -102.364 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1325.524033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.524033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.204514 (E_RNA) where: Base-Base interactions energy: -843.623 where: short stacking energy: -357.251 Base-Backbone interact. energy: -0.228 local terms energy: -498.353799 where: bonds (distance) C4'-P energy: -105.593 bonds (distance) P-C4' energy: -108.094 flat angles C4'-P-C4' energy: -118.948 flat angles P-C4'-P energy: -86.067 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 16.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1188.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.310956 (E_RNA) where: Base-Base interactions energy: -773.274 where: short stacking energy: -321.654 Base-Backbone interact. energy: 1.177 local terms energy: -440.214227 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -113.958 flat angles C4'-P-C4' energy: -109.734 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 23.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2378.242302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.242302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.510554 (E_RNA) where: Base-Base interactions energy: -1631.735 where: short stacking energy: -710.648 Base-Backbone interact. energy: -2.595 local terms energy: -745.180316 where: bonds (distance) C4'-P energy: -128.499 bonds (distance) P-C4' energy: -136.463 flat angles C4'-P-C4' energy: -154.731 flat angles P-C4'-P energy: -97.952 tors. eta vs tors. theta energy: -227.536 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2267.356515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.356515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.823748 (E_RNA) where: Base-Base interactions energy: -1529.161 where: short stacking energy: -652.364 Base-Backbone interact. energy: -2.078 local terms energy: -737.583940 where: bonds (distance) C4'-P energy: -140.627 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -152.250 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -200.694 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2137.777172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.777172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.565051 (E_RNA) where: Base-Base interactions energy: -1419.929 where: short stacking energy: -624.238 Base-Backbone interact. energy: -3.112 local terms energy: -721.524935 where: bonds (distance) C4'-P energy: -131.642 bonds (distance) P-C4' energy: -138.554 flat angles C4'-P-C4' energy: -159.164 flat angles P-C4'-P energy: -98.292 tors. eta vs tors. theta energy: -193.873 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2051.356697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.356697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.440646 (E_RNA) where: Base-Base interactions energy: -1377.735 where: short stacking energy: -604.853 Base-Backbone interact. energy: -6.370 local terms energy: -669.336090 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -128.215 flat angles C4'-P-C4' energy: -147.825 flat angles P-C4'-P energy: -93.759 tors. eta vs tors. theta energy: -178.945 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1921.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.631291 (E_RNA) where: Base-Base interactions energy: -1294.352 where: short stacking energy: -558.802 Base-Backbone interact. energy: -2.353 local terms energy: -628.926520 where: bonds (distance) C4'-P energy: -122.074 bonds (distance) P-C4' energy: -123.597 flat angles C4'-P-C4' energy: -137.240 flat angles P-C4'-P energy: -86.715 tors. eta vs tors. theta energy: -159.300 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1789.498051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.498051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.063424 (E_RNA) where: Base-Base interactions energy: -1209.770 where: short stacking energy: -481.317 Base-Backbone interact. energy: -5.504 local terms energy: -585.790367 where: bonds (distance) C4'-P energy: -126.085 bonds (distance) P-C4' energy: -98.261 flat angles C4'-P-C4' energy: -134.712 flat angles P-C4'-P energy: -90.528 tors. eta vs tors. theta energy: -136.205 Dist. restrs. and SS energy: 11.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1602.242958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.242958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.581367 (E_RNA) where: Base-Base interactions energy: -1061.093 where: short stacking energy: -458.108 Base-Backbone interact. energy: -2.692 local terms energy: -545.796848 where: bonds (distance) C4'-P energy: -114.775 bonds (distance) P-C4' energy: -130.026 flat angles C4'-P-C4' energy: -108.480 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -118.035 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1586.044257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.044257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.052392 (E_RNA) where: Base-Base interactions energy: -1075.776 where: short stacking energy: -447.537 Base-Backbone interact. energy: 1.388 local terms energy: -514.663480 where: bonds (distance) C4'-P energy: -107.587 bonds (distance) P-C4' energy: -115.718 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -83.742 tors. eta vs tors. theta energy: -111.748 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1272.940260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.940260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.737193 (E_RNA) where: Base-Base interactions energy: -830.512 where: short stacking energy: -338.392 Base-Backbone interact. energy: 2.390 local terms energy: -461.615165 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -123.696 flat angles C4'-P-C4' energy: -124.083 flat angles P-C4'-P energy: -49.121 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1188.916255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.916255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.634272 (E_RNA) where: Base-Base interactions energy: -764.006 where: short stacking energy: -331.026 Base-Backbone interact. energy: 0.014 local terms energy: -441.642731 where: bonds (distance) C4'-P energy: -111.281 bonds (distance) P-C4' energy: -114.965 flat angles C4'-P-C4' energy: -102.148 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 16.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2359.356008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.356008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.856585 (E_RNA) where: Base-Base interactions energy: -1598.199 where: short stacking energy: -684.969 Base-Backbone interact. energy: -1.669 local terms energy: -762.988497 where: bonds (distance) C4'-P energy: -139.519 bonds (distance) P-C4' energy: -144.101 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -106.751 tors. eta vs tors. theta energy: -217.139 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2223.677040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.677040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.120735 (E_RNA) where: Base-Base interactions energy: -1494.297 where: short stacking energy: -635.490 Base-Backbone interact. energy: -3.396 local terms energy: -728.427275 where: bonds (distance) C4'-P energy: -140.813 bonds (distance) P-C4' energy: -142.344 flat angles C4'-P-C4' energy: -153.637 flat angles P-C4'-P energy: -93.721 tors. eta vs tors. theta energy: -197.911 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2182.797065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.797065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.189753 (E_RNA) where: Base-Base interactions energy: -1482.969 where: short stacking energy: -641.041 Base-Backbone interact. energy: -0.305 local terms energy: -706.916385 where: bonds (distance) C4'-P energy: -125.984 bonds (distance) P-C4' energy: -140.725 flat angles C4'-P-C4' energy: -149.829 flat angles P-C4'-P energy: -97.195 tors. eta vs tors. theta energy: -193.184 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2044.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.382920 (E_RNA) where: Base-Base interactions energy: -1345.407 where: short stacking energy: -587.198 Base-Backbone interact. energy: -5.153 local terms energy: -696.822774 where: bonds (distance) C4'-P energy: -145.761 bonds (distance) P-C4' energy: -114.868 flat angles C4'-P-C4' energy: -157.794 flat angles P-C4'-P energy: -101.734 tors. eta vs tors. theta energy: -176.666 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1932.665015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.665015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.906990 (E_RNA) where: Base-Base interactions energy: -1292.757 where: short stacking energy: -540.308 Base-Backbone interact. energy: 0.718 local terms energy: -645.867619 where: bonds (distance) C4'-P energy: -124.467 bonds (distance) P-C4' energy: -149.711 flat angles C4'-P-C4' energy: -141.635 flat angles P-C4'-P energy: -68.208 tors. eta vs tors. theta energy: -161.847 Dist. restrs. and SS energy: 5.242 (S_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: 201 Temperature: 1.150000 Total energy: -1820.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.212073 (E_RNA) where: Base-Base interactions energy: -1193.210 where: short stacking energy: -520.058 Base-Backbone interact. energy: -1.694 local terms energy: -634.308515 where: bonds (distance) C4'-P energy: -134.083 bonds (distance) P-C4' energy: -132.085 flat angles C4'-P-C4' energy: -137.297 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -143.994 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1645.259852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.253234 (E_RNA) where: Base-Base interactions energy: -1063.963 where: short stacking energy: -454.216 Base-Backbone interact. energy: -1.965 local terms energy: -582.325175 where: bonds (distance) C4'-P energy: -92.279 bonds (distance) P-C4' energy: -138.740 flat angles C4'-P-C4' energy: -129.975 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -122.197 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1540.788087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.409074 (E_RNA) where: Base-Base interactions energy: -1008.764 where: short stacking energy: -410.479 Base-Backbone interact. energy: -2.128 local terms energy: -532.516675 where: bonds (distance) C4'-P energy: -116.500 bonds (distance) P-C4' energy: -120.711 flat angles C4'-P-C4' energy: -128.779 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -82.580 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1309.389487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.389487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.333976 (E_RNA) where: Base-Base interactions energy: -856.900 where: short stacking energy: -355.803 Base-Backbone interact. energy: 0.131 local terms energy: -460.565619 where: bonds (distance) C4'-P energy: -106.601 bonds (distance) P-C4' energy: -114.744 flat angles C4'-P-C4' energy: -109.373 flat angles P-C4'-P energy: -57.191 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1194.582407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.582407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.212225 (E_RNA) where: Base-Base interactions energy: -752.674 where: short stacking energy: -298.335 Base-Backbone interact. energy: -2.102 local terms energy: -470.435927 where: bonds (distance) C4'-P energy: -122.724 bonds (distance) P-C4' energy: -107.959 flat angles C4'-P-C4' energy: -98.499 flat angles P-C4'-P energy: -71.151 tors. eta vs tors. theta energy: -70.102 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2387.400427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.400427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.950395 (E_RNA) where: Base-Base interactions energy: -1607.046 where: short stacking energy: -696.353 Base-Backbone interact. energy: -4.855 local terms energy: -777.049812 where: bonds (distance) C4'-P energy: -143.232 bonds (distance) P-C4' energy: -137.931 flat angles C4'-P-C4' energy: -162.892 flat angles P-C4'-P energy: -109.326 tors. eta vs tors. theta energy: -223.668 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2276.146101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.146101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.762212 (E_RNA) where: Base-Base interactions energy: -1547.997 where: short stacking energy: -663.146 Base-Backbone interact. energy: -1.692 local terms energy: -728.073465 where: bonds (distance) C4'-P energy: -145.932 bonds (distance) P-C4' energy: -122.674 flat angles C4'-P-C4' energy: -144.732 flat angles P-C4'-P energy: -106.377 tors. eta vs tors. theta energy: -208.359 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2169.733930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.733930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.821257 (E_RNA) where: Base-Base interactions energy: -1457.834 where: short stacking energy: -651.418 Base-Backbone interact. energy: -2.107 local terms energy: -722.880099 where: bonds (distance) C4'-P energy: -116.910 bonds (distance) P-C4' energy: -140.378 flat angles C4'-P-C4' energy: -156.741 flat angles P-C4'-P energy: -107.351 tors. eta vs tors. theta energy: -201.500 Dist. restrs. and SS energy: 13.087 (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: 202 Temperature: 1.050000 Total energy: -2060.853601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.853601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.601679 (E_RNA) where: Base-Base interactions energy: -1418.783 where: short stacking energy: -615.663 Base-Backbone interact. energy: -1.841 local terms energy: -642.977257 where: bonds (distance) C4'-P energy: -130.666 bonds (distance) P-C4' energy: -118.262 flat angles C4'-P-C4' energy: -139.581 flat angles P-C4'-P energy: -90.134 tors. eta vs tors. theta energy: -164.335 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1963.769936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.769936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.154311 (E_RNA) where: Base-Base interactions energy: -1326.532 where: short stacking energy: -540.800 Base-Backbone interact. energy: -2.018 local terms energy: -639.603944 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -137.219 flat angles P-C4'-P energy: -93.796 tors. eta vs tors. theta energy: -159.973 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1861.142138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.142138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.485885 (E_RNA) where: Base-Base interactions energy: -1260.481 where: short stacking energy: -527.889 Base-Backbone interact. energy: -11.402 local terms energy: -600.603733 where: bonds (distance) C4'-P energy: -96.568 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -130.687 flat angles P-C4'-P energy: -92.295 tors. eta vs tors. theta energy: -155.632 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1613.692958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.692958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.480725 (E_RNA) where: Base-Base interactions energy: -1027.056 where: short stacking energy: -458.536 Base-Backbone interact. energy: -0.991 local terms energy: -589.433713 where: bonds (distance) C4'-P energy: -130.670 bonds (distance) P-C4' energy: -113.128 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -87.617 tors. eta vs tors. theta energy: -125.442 Dist. restrs. and SS energy: 3.788 (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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1524.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.250820 (E_RNA) where: Base-Base interactions energy: -995.934 where: short stacking energy: -431.634 Base-Backbone interact. energy: 4.071 local terms energy: -540.387697 where: bonds (distance) C4'-P energy: -105.485 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -128.211 flat angles P-C4'-P energy: -83.725 tors. eta vs tors. theta energy: -107.614 Dist. restrs. and SS energy: 7.647 (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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1284.712113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.712113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.772572 (E_RNA) where: Base-Base interactions energy: -840.627 where: short stacking energy: -350.042 Base-Backbone interact. energy: 3.388 local terms energy: -460.534386 where: bonds (distance) C4'-P energy: -108.846 bonds (distance) P-C4' energy: -112.924 flat angles C4'-P-C4' energy: -111.809 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1125.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.084459 (E_RNA) where: Base-Base interactions energy: -740.375 where: short stacking energy: -294.387 Base-Backbone interact. energy: -0.779 local terms energy: -417.930255 where: bonds (distance) C4'-P energy: -87.574 bonds (distance) P-C4' energy: -109.572 flat angles C4'-P-C4' energy: -106.482 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -62.934 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2358.531702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.531702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.794833 (E_RNA) where: Base-Base interactions energy: -1601.408 where: short stacking energy: -700.001 Base-Backbone interact. energy: -0.613 local terms energy: -758.773677 where: bonds (distance) C4'-P energy: -140.888 bonds (distance) P-C4' energy: -141.401 flat angles C4'-P-C4' energy: -161.758 flat angles P-C4'-P energy: -101.688 tors. eta vs tors. theta energy: -213.038 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2261.881217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.881217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.126188 (E_RNA) where: Base-Base interactions energy: -1532.429 where: short stacking energy: -644.230 Base-Backbone interact. energy: -2.454 local terms energy: -728.243023 where: bonds (distance) C4'-P energy: -144.354 bonds (distance) P-C4' energy: -141.353 flat angles C4'-P-C4' energy: -150.206 flat angles P-C4'-P energy: -96.694 tors. eta vs tors. theta energy: -195.637 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2118.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.813068 (E_RNA) where: Base-Base interactions energy: -1436.918 where: short stacking energy: -659.135 Base-Backbone interact. energy: -1.647 local terms energy: -687.247578 where: bonds (distance) C4'-P energy: -119.680 bonds (distance) P-C4' energy: -135.429 flat angles C4'-P-C4' energy: -141.964 flat angles P-C4'-P energy: -88.208 tors. eta vs tors. theta energy: -201.968 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2054.101669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.101669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.702654 (E_RNA) where: Base-Base interactions energy: -1384.492 where: short stacking energy: -590.744 Base-Backbone interact. energy: -0.305 local terms energy: -671.906141 where: bonds (distance) C4'-P energy: -123.676 bonds (distance) P-C4' energy: -133.728 flat angles C4'-P-C4' energy: -146.840 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -176.858 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1922.123744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.123744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.603748 (E_RNA) where: Base-Base interactions energy: -1275.996 where: short stacking energy: -541.422 Base-Backbone interact. energy: -7.652 local terms energy: -643.955584 where: bonds (distance) C4'-P energy: -113.359 bonds (distance) P-C4' energy: -131.054 flat angles C4'-P-C4' energy: -149.235 flat angles P-C4'-P energy: -94.801 tors. eta vs tors. theta energy: -155.507 Dist. restrs. and SS energy: 5.480 (S_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: 203 Temperature: 1.150000 Total energy: -1851.590549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.590549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.696908 (E_RNA) where: Base-Base interactions energy: -1246.053 where: short stacking energy: -525.701 Base-Backbone interact. energy: 2.103 local terms energy: -617.747040 where: bonds (distance) C4'-P energy: -114.907 bonds (distance) P-C4' energy: -140.811 flat angles C4'-P-C4' energy: -133.326 flat angles P-C4'-P energy: -74.520 tors. eta vs tors. theta energy: -154.183 Dist. restrs. and SS energy: 10.106 (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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1567.951034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.951034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.676455 (E_RNA) where: Base-Base interactions energy: -1015.004 where: short stacking energy: -405.140 Base-Backbone interact. energy: 7.209 local terms energy: -563.881547 where: bonds (distance) C4'-P energy: -111.323 bonds (distance) P-C4' energy: -109.116 flat angles C4'-P-C4' energy: -142.327 flat angles P-C4'-P energy: -97.385 tors. eta vs tors. theta energy: -103.729 Dist. restrs. and SS energy: 3.725 (S_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: 203 Temperature: 1.250000 Total energy: -1509.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.172897 (E_RNA) where: Base-Base interactions energy: -993.213 where: short stacking energy: -426.079 Base-Backbone interact. energy: 0.941 local terms energy: -522.901154 where: bonds (distance) C4'-P energy: -105.090 bonds (distance) P-C4' energy: -110.525 flat angles C4'-P-C4' energy: -127.078 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1328.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.801894 (E_RNA) where: Base-Base interactions energy: -864.147 where: short stacking energy: -371.495 Base-Backbone interact. energy: 0.572 local terms energy: -475.226696 where: bonds (distance) C4'-P energy: -105.885 bonds (distance) P-C4' energy: -111.264 flat angles C4'-P-C4' energy: -121.793 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1162.992876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.992876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.517080 (E_RNA) where: Base-Base interactions energy: -749.210 where: short stacking energy: -307.289 Base-Backbone interact. energy: 0.907 local terms energy: -438.213626 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -92.424 flat angles C4'-P-C4' energy: -120.378 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 23.524 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2346.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.054535 (E_RNA) where: Base-Base interactions energy: -1572.910 where: short stacking energy: -689.290 Base-Backbone interact. energy: -5.489 local terms energy: -770.654712 where: bonds (distance) C4'-P energy: -143.585 bonds (distance) P-C4' energy: -151.417 flat angles C4'-P-C4' energy: -147.394 flat angles P-C4'-P energy: -114.440 tors. eta vs tors. theta energy: -213.818 Dist. restrs. and SS energy: 2.439 (S_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: 204 Temperature: 0.950000 Total energy: -2248.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.063057 (E_RNA) where: Base-Base interactions energy: -1516.426 where: short stacking energy: -645.989 Base-Backbone interact. energy: -0.291 local terms energy: -734.346557 where: bonds (distance) C4'-P energy: -149.242 bonds (distance) P-C4' energy: -138.925 flat angles C4'-P-C4' energy: -156.885 flat angles P-C4'-P energy: -96.104 tors. eta vs tors. theta energy: -193.191 Dist. restrs. and SS energy: 2.635 (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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2129.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.635764 (E_RNA) where: Base-Base interactions energy: -1442.800 where: short stacking energy: -642.123 Base-Backbone interact. energy: 2.830 local terms energy: -697.665522 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -132.368 flat angles C4'-P-C4' energy: -149.701 flat angles P-C4'-P energy: -101.387 tors. eta vs tors. theta energy: -199.011 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2033.074019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.074019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.581886 (E_RNA) where: Base-Base interactions energy: -1366.916 where: short stacking energy: -575.842 Base-Backbone interact. energy: -1.123 local terms energy: -668.543150 where: bonds (distance) C4'-P energy: -142.775 bonds (distance) P-C4' energy: -130.628 flat angles C4'-P-C4' energy: -138.918 flat angles P-C4'-P energy: -90.052 tors. eta vs tors. theta energy: -166.170 Dist. restrs. and SS energy: 3.508 (S_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: 204 Temperature: 1.100000 Total energy: -1947.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.416184 (E_RNA) where: Base-Base interactions energy: -1329.655 where: short stacking energy: -526.312 Base-Backbone interact. energy: -5.452 local terms energy: -623.308851 where: bonds (distance) C4'-P energy: -120.485 bonds (distance) P-C4' energy: -120.293 flat angles C4'-P-C4' energy: -139.553 flat angles P-C4'-P energy: -96.424 tors. eta vs tors. theta energy: -146.554 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1855.245363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.245363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.474230 (E_RNA) where: Base-Base interactions energy: -1234.493 where: short stacking energy: -512.877 Base-Backbone interact. energy: 2.247 local terms energy: -628.228443 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -123.159 flat angles C4'-P-C4' energy: -135.578 flat angles P-C4'-P energy: -92.926 tors. eta vs tors. theta energy: -154.344 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1627.719157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.719157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.742064 (E_RNA) where: Base-Base interactions energy: -1043.291 where: short stacking energy: -463.084 Base-Backbone interact. energy: 2.024 local terms energy: -589.474513 where: bonds (distance) C4'-P energy: -107.420 bonds (distance) P-C4' energy: -117.776 flat angles C4'-P-C4' energy: -126.877 flat angles P-C4'-P energy: -83.944 tors. eta vs tors. theta energy: -153.457 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1377.392645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.392645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.033542 (E_RNA) where: Base-Base interactions energy: -901.000 where: short stacking energy: -394.538 Base-Backbone interact. energy: 1.031 local terms energy: -485.063978 where: bonds (distance) C4'-P energy: -111.981 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -120.320 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1374.564651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.564651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.140079 (E_RNA) where: Base-Base interactions energy: -900.181 where: short stacking energy: -353.894 Base-Backbone interact. energy: 2.016 local terms energy: -486.975180 where: bonds (distance) C4'-P energy: -123.658 bonds (distance) P-C4' energy: -119.042 flat angles C4'-P-C4' energy: -101.353 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1182.669349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.669349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.227919 (E_RNA) where: Base-Base interactions energy: -781.928 where: short stacking energy: -338.447 Base-Backbone interact. energy: 3.901 local terms energy: -428.201018 where: bonds (distance) C4'-P energy: -86.449 bonds (distance) P-C4' energy: -116.249 flat angles C4'-P-C4' energy: -97.999 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 23.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2383.155169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.155169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.984530 (E_RNA) where: Base-Base interactions energy: -1610.333 where: short stacking energy: -711.940 Base-Backbone interact. energy: -3.467 local terms energy: -771.183747 where: bonds (distance) C4'-P energy: -139.095 bonds (distance) P-C4' energy: -143.618 flat angles C4'-P-C4' energy: -163.396 flat angles P-C4'-P energy: -102.214 tors. eta vs tors. theta energy: -222.861 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2249.874629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.874629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.544059 (E_RNA) where: Base-Base interactions energy: -1501.188 where: short stacking energy: -617.793 Base-Backbone interact. energy: 4.958 local terms energy: -756.314682 where: bonds (distance) C4'-P energy: -142.385 bonds (distance) P-C4' energy: -147.043 flat angles C4'-P-C4' energy: -158.211 flat angles P-C4'-P energy: -109.224 tors. eta vs tors. theta energy: -199.452 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2156.116773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.116773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.378848 (E_RNA) where: Base-Base interactions energy: -1451.881 where: short stacking energy: -647.270 Base-Backbone interact. energy: -3.037 local terms energy: -708.460503 where: bonds (distance) C4'-P energy: -131.385 bonds (distance) P-C4' energy: -123.878 flat angles C4'-P-C4' energy: -146.227 flat angles P-C4'-P energy: -101.025 tors. eta vs tors. theta energy: -205.946 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2074.574641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.574641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.954323 (E_RNA) where: Base-Base interactions energy: -1409.419 where: short stacking energy: -604.135 Base-Backbone interact. energy: -4.865 local terms energy: -663.669834 where: bonds (distance) C4'-P energy: -127.976 bonds (distance) P-C4' energy: -129.359 flat angles C4'-P-C4' energy: -143.146 flat angles P-C4'-P energy: -79.652 tors. eta vs tors. theta energy: -183.538 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1922.418289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.418289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.857141 (E_RNA) where: Base-Base interactions energy: -1297.219 where: short stacking energy: -537.810 Base-Backbone interact. energy: -2.541 local terms energy: -633.096719 where: bonds (distance) C4'-P energy: -120.601 bonds (distance) P-C4' energy: -116.539 flat angles C4'-P-C4' energy: -133.482 flat angles P-C4'-P energy: -99.663 tors. eta vs tors. theta energy: -162.813 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1850.872869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.872869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.835174 (E_RNA) where: Base-Base interactions energy: -1241.751 where: short stacking energy: -530.391 Base-Backbone interact. energy: -1.916 local terms energy: -613.167843 where: bonds (distance) C4'-P energy: -128.851 bonds (distance) P-C4' energy: -110.106 flat angles C4'-P-C4' energy: -144.274 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -140.260 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1610.540297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.540297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.750835 (E_RNA) where: Base-Base interactions energy: -1044.045 where: short stacking energy: -453.906 Base-Backbone interact. energy: -3.701 local terms energy: -566.004865 where: bonds (distance) C4'-P energy: -119.925 bonds (distance) P-C4' energy: -114.961 flat angles C4'-P-C4' energy: -128.858 flat angles P-C4'-P energy: -85.680 tors. eta vs tors. theta energy: -116.581 Dist. restrs. and SS energy: 3.211 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1427.785749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.785749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.385061 (E_RNA) where: Base-Base interactions energy: -945.479 where: short stacking energy: -433.898 Base-Backbone interact. energy: 0.561 local terms energy: -492.467210 where: bonds (distance) C4'-P energy: -99.898 bonds (distance) P-C4' energy: -113.351 flat angles C4'-P-C4' energy: -121.753 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -90.925 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1315.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.017585 (E_RNA) where: Base-Base interactions energy: -831.692 where: short stacking energy: -382.882 Base-Backbone interact. energy: -0.049 local terms energy: -507.275980 where: bonds (distance) C4'-P energy: -132.146 bonds (distance) P-C4' energy: -120.094 flat angles C4'-P-C4' energy: -106.025 flat angles P-C4'-P energy: -77.423 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: 23.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1172.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.989682 (E_RNA) where: Base-Base interactions energy: -732.059 where: short stacking energy: -287.443 Base-Backbone interact. energy: -3.480 local terms energy: -461.451150 where: bonds (distance) C4'-P energy: -117.978 bonds (distance) P-C4' energy: -117.304 flat angles C4'-P-C4' energy: -111.443 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 24.175 (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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2364.784133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.784133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.578337 (E_RNA) where: Base-Base interactions energy: -1597.936 where: short stacking energy: -702.693 Base-Backbone interact. energy: 2.843 local terms energy: -771.484793 where: bonds (distance) C4'-P energy: -138.508 bonds (distance) P-C4' energy: -148.642 flat angles C4'-P-C4' energy: -166.111 flat angles P-C4'-P energy: -98.883 tors. eta vs tors. theta energy: -219.340 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2231.135156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.135156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.735023 (E_RNA) where: Base-Base interactions energy: -1525.359 where: short stacking energy: -631.067 Base-Backbone interact. energy: 0.058 local terms energy: -711.434303 where: bonds (distance) C4'-P energy: -135.013 bonds (distance) P-C4' energy: -131.997 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -101.153 tors. eta vs tors. theta energy: -197.607 Dist. restrs. and SS energy: 5.600 (S_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: -2100.543717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.543717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.977889 (E_RNA) where: Base-Base interactions energy: -1409.710 where: short stacking energy: -595.867 Base-Backbone interact. energy: -3.619 local terms energy: -689.648328 where: bonds (distance) C4'-P energy: -121.011 bonds (distance) P-C4' energy: -140.237 flat angles C4'-P-C4' energy: -149.173 flat angles P-C4'-P energy: -95.216 tors. eta vs tors. theta energy: -184.011 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2067.361981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.361981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.974428 (E_RNA) where: Base-Base interactions energy: -1387.149 where: short stacking energy: -600.070 Base-Backbone interact. energy: -2.659 local terms energy: -682.166729 where: bonds (distance) C4'-P energy: -109.047 bonds (distance) P-C4' energy: -127.557 flat angles C4'-P-C4' energy: -158.000 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -184.180 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1927.196598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.196598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.177875 (E_RNA) where: Base-Base interactions energy: -1327.466 where: short stacking energy: -549.008 Base-Backbone interact. energy: -3.536 local terms energy: -611.175607 where: bonds (distance) C4'-P energy: -118.919 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -79.648 tors. eta vs tors. theta energy: -161.890 Dist. restrs. and SS energy: 14.981 (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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1856.566509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.566509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.503361 (E_RNA) where: Base-Base interactions energy: -1242.835 where: short stacking energy: -524.008 Base-Backbone interact. energy: 11.083 local terms energy: -629.751577 where: bonds (distance) C4'-P energy: -121.823 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -136.925 flat angles P-C4'-P energy: -93.442 tors. eta vs tors. theta energy: -151.734 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1599.424845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.424845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.991519 (E_RNA) where: Base-Base interactions energy: -1046.371 where: short stacking energy: -458.515 Base-Backbone interact. energy: 2.683 local terms energy: -557.302988 where: bonds (distance) C4'-P energy: -121.540 bonds (distance) P-C4' energy: -121.895 flat angles C4'-P-C4' energy: -134.955 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -116.610 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1430.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.535608 (E_RNA) where: Base-Base interactions energy: -922.582 where: short stacking energy: -384.725 Base-Backbone interact. energy: 4.038 local terms energy: -523.991137 where: bonds (distance) C4'-P energy: -117.206 bonds (distance) P-C4' energy: -126.859 flat angles C4'-P-C4' energy: -119.483 flat angles P-C4'-P energy: -78.354 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 11.733 (S_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: 206 Temperature: 1.300000 Total energy: -1279.102286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.102286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.349687 (E_RNA) where: Base-Base interactions energy: -840.371 where: short stacking energy: -361.823 Base-Backbone interact. energy: 3.664 local terms energy: -467.642057 where: bonds (distance) C4'-P energy: -102.980 bonds (distance) P-C4' energy: -103.053 flat angles C4'-P-C4' energy: -107.329 flat angles P-C4'-P energy: -64.525 tors. eta vs tors. theta energy: -89.755 Dist. restrs. and SS energy: 25.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1175.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.648363 (E_RNA) where: Base-Base interactions energy: -753.515 where: short stacking energy: -322.253 Base-Backbone interact. energy: -0.232 local terms energy: -437.900916 where: bonds (distance) C4'-P energy: -101.861 bonds (distance) P-C4' energy: -118.452 flat angles C4'-P-C4' energy: -110.662 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 15.825 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2367.794434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.794434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.802952 (E_RNA) where: Base-Base interactions energy: -1594.713 where: short stacking energy: -708.824 Base-Backbone interact. energy: -2.240 local terms energy: -771.850490 where: bonds (distance) C4'-P energy: -134.268 bonds (distance) P-C4' energy: -133.287 flat angles C4'-P-C4' energy: -165.598 flat angles P-C4'-P energy: -108.123 tors. eta vs tors. theta energy: -230.575 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2257.147697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.147697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.881214 (E_RNA) where: Base-Base interactions energy: -1522.291 where: short stacking energy: -635.357 Base-Backbone interact. energy: 3.027 local terms energy: -741.616923 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -151.779 flat angles C4'-P-C4' energy: -146.761 flat angles P-C4'-P energy: -107.038 tors. eta vs tors. theta energy: -199.737 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2129.100418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.320780 (E_RNA) where: Base-Base interactions energy: -1408.273 where: short stacking energy: -620.464 Base-Backbone interact. energy: 2.201 local terms energy: -726.248521 where: bonds (distance) C4'-P energy: -144.032 bonds (distance) P-C4' energy: -141.362 flat angles C4'-P-C4' energy: -162.709 flat angles P-C4'-P energy: -98.587 tors. eta vs tors. theta energy: -179.557 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2071.597020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.597020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.356564 (E_RNA) where: Base-Base interactions energy: -1392.734 where: short stacking energy: -611.311 Base-Backbone interact. energy: -4.005 local terms energy: -682.618368 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -140.356 flat angles C4'-P-C4' energy: -140.427 flat angles P-C4'-P energy: -89.022 tors. eta vs tors. theta energy: -185.392 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1916.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.876771 (E_RNA) where: Base-Base interactions energy: -1302.487 where: short stacking energy: -520.492 Base-Backbone interact. energy: -6.910 local terms energy: -618.479679 where: bonds (distance) C4'-P energy: -105.464 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -142.235 flat angles P-C4'-P energy: -81.971 tors. eta vs tors. theta energy: -153.592 Dist. restrs. and SS energy: 11.871 (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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1889.853290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.853290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.790308 (E_RNA) where: Base-Base interactions energy: -1263.725 where: short stacking energy: -521.792 Base-Backbone interact. energy: 1.948 local terms energy: -633.012808 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -107.624 flat angles C4'-P-C4' energy: -146.207 flat angles P-C4'-P energy: -95.439 tors. eta vs tors. theta energy: -154.881 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1647.393258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.393258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.941876 (E_RNA) where: Base-Base interactions energy: -1105.480 where: short stacking energy: -484.565 Base-Backbone interact. energy: -0.362 local terms energy: -544.099411 where: bonds (distance) C4'-P energy: -95.238 bonds (distance) P-C4' energy: -106.858 flat angles C4'-P-C4' energy: -138.673 flat angles P-C4'-P energy: -75.781 tors. eta vs tors. theta energy: -127.550 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1456.114772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.707691 (E_RNA) where: Base-Base interactions energy: -958.808 where: short stacking energy: -410.684 Base-Backbone interact. energy: 0.201 local terms energy: -510.100757 where: bonds (distance) C4'-P energy: -102.648 bonds (distance) P-C4' energy: -123.163 flat angles C4'-P-C4' energy: -116.077 flat angles P-C4'-P energy: -74.981 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1350.073501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.073501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.829065 (E_RNA) where: Base-Base interactions energy: -892.373 where: short stacking energy: -388.335 Base-Backbone interact. energy: 1.725 local terms energy: -473.181001 where: bonds (distance) C4'-P energy: -108.051 bonds (distance) P-C4' energy: -92.643 flat angles C4'-P-C4' energy: -112.645 flat angles P-C4'-P energy: -76.219 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1193.595504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.595504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.108899 (E_RNA) where: Base-Base interactions energy: -760.234 where: short stacking energy: -323.971 Base-Backbone interact. energy: -1.294 local terms energy: -448.581527 where: bonds (distance) C4'-P energy: -106.362 bonds (distance) P-C4' energy: -123.093 flat angles C4'-P-C4' energy: -100.356 flat angles P-C4'-P energy: -66.499 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 16.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2378.121354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.601343 (E_RNA) where: Base-Base interactions energy: -1582.364 where: short stacking energy: -727.993 Base-Backbone interact. energy: -0.586 local terms energy: -796.650829 where: bonds (distance) C4'-P energy: -142.171 bonds (distance) P-C4' energy: -161.375 flat angles C4'-P-C4' energy: -164.624 flat angles P-C4'-P energy: -91.972 tors. eta vs tors. theta energy: -236.509 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2226.095001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.095001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.773855 (E_RNA) where: Base-Base interactions energy: -1496.780 where: short stacking energy: -657.447 Base-Backbone interact. energy: -2.194 local terms energy: -730.799954 where: bonds (distance) C4'-P energy: -135.624 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -159.712 flat angles P-C4'-P energy: -103.328 tors. eta vs tors. theta energy: -199.498 Dist. restrs. and SS energy: 3.679 (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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2135.398979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.398979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.672970 (E_RNA) where: Base-Base interactions energy: -1426.528 where: short stacking energy: -618.108 Base-Backbone interact. energy: -1.945 local terms energy: -709.200310 where: bonds (distance) C4'-P energy: -120.294 bonds (distance) P-C4' energy: -151.140 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -90.731 tors. eta vs tors. theta energy: -186.086 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2025.776060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.776060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.138393 (E_RNA) where: Base-Base interactions energy: -1373.771 where: short stacking energy: -601.963 Base-Backbone interact. energy: -4.217 local terms energy: -654.150422 where: bonds (distance) C4'-P energy: -130.956 bonds (distance) P-C4' energy: -109.585 flat angles C4'-P-C4' energy: -140.853 flat angles P-C4'-P energy: -112.302 tors. eta vs tors. theta energy: -160.456 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1918.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.369503 (E_RNA) where: Base-Base interactions energy: -1297.290 where: short stacking energy: -535.303 Base-Backbone interact. energy: -3.983 local terms energy: -627.096619 where: bonds (distance) C4'-P energy: -108.413 bonds (distance) P-C4' energy: -136.038 flat angles C4'-P-C4' energy: -134.888 flat angles P-C4'-P energy: -93.209 tors. eta vs tors. theta energy: -154.549 Dist. restrs. and SS energy: 10.320 (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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1830.188113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.188113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.339354 (E_RNA) where: Base-Base interactions energy: -1228.933 where: short stacking energy: -530.796 Base-Backbone interact. energy: -1.801 local terms energy: -607.605343 where: bonds (distance) C4'-P energy: -111.700 bonds (distance) P-C4' energy: -117.631 flat angles C4'-P-C4' energy: -136.947 flat angles P-C4'-P energy: -81.708 tors. eta vs tors. theta energy: -159.620 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1679.312161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.580493 (E_RNA) where: Base-Base interactions energy: -1075.298 where: short stacking energy: -488.269 Base-Backbone interact. energy: -0.713 local terms energy: -605.569513 where: bonds (distance) C4'-P energy: -133.544 bonds (distance) P-C4' energy: -120.891 flat angles C4'-P-C4' energy: -127.162 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -135.785 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1472.345775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.345775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.650663 (E_RNA) where: Base-Base interactions energy: -966.534 where: short stacking energy: -412.905 Base-Backbone interact. energy: -4.135 local terms energy: -514.981890 where: bonds (distance) C4'-P energy: -106.788 bonds (distance) P-C4' energy: -110.294 flat angles C4'-P-C4' energy: -131.982 flat angles P-C4'-P energy: -74.098 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 13.305 (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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1304.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.798531 (E_RNA) where: Base-Base interactions energy: -863.559 where: short stacking energy: -388.741 Base-Backbone interact. energy: 0.102 local terms energy: -453.341685 where: bonds (distance) C4'-P energy: -105.708 bonds (distance) P-C4' energy: -111.599 flat angles C4'-P-C4' energy: -111.161 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: 12.658 (S_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: 208 Temperature: 1.350000 Total energy: -1137.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.221808 (E_RNA) where: Base-Base interactions energy: -723.399 where: short stacking energy: -313.712 Base-Backbone interact. energy: -3.874 local terms energy: -444.948727 where: bonds (distance) C4'-P energy: -108.971 bonds (distance) P-C4' energy: -100.978 flat angles C4'-P-C4' energy: -104.427 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 34.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2381.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.287490 (E_RNA) where: Base-Base interactions energy: -1587.812 where: short stacking energy: -708.887 Base-Backbone interact. energy: -4.216 local terms energy: -790.258998 where: bonds (distance) C4'-P energy: -143.027 bonds (distance) P-C4' energy: -150.860 flat angles C4'-P-C4' energy: -168.053 flat angles P-C4'-P energy: -104.407 tors. eta vs tors. theta energy: -223.912 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2237.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.286535 (E_RNA) where: Base-Base interactions energy: -1529.170 where: short stacking energy: -679.805 Base-Backbone interact. energy: -3.736 local terms energy: -707.380945 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -123.246 flat angles C4'-P-C4' energy: -155.854 flat angles P-C4'-P energy: -91.183 tors. eta vs tors. theta energy: -202.604 Dist. restrs. and SS energy: 2.641 (S_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: -2104.222879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.222879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.300101 (E_RNA) where: Base-Base interactions energy: -1408.867 where: short stacking energy: -604.380 Base-Backbone interact. energy: 0.556 local terms energy: -699.989089 where: bonds (distance) C4'-P energy: -118.716 bonds (distance) P-C4' energy: -124.874 flat angles C4'-P-C4' energy: -159.321 flat angles P-C4'-P energy: -111.379 tors. eta vs tors. theta energy: -185.698 Dist. restrs. and SS energy: 4.077 (S_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: 209 Temperature: 1.050000 Total energy: -2054.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.784585 (E_RNA) where: Base-Base interactions energy: -1392.275 where: short stacking energy: -591.636 Base-Backbone interact. energy: -4.237 local terms energy: -664.272534 where: bonds (distance) C4'-P energy: -129.154 bonds (distance) P-C4' energy: -118.963 flat angles C4'-P-C4' energy: -139.081 flat angles P-C4'-P energy: -91.892 tors. eta vs tors. theta energy: -185.182 Dist. restrs. and SS energy: 5.922 (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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1912.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.002243 (E_RNA) where: Base-Base interactions energy: -1297.196 where: short stacking energy: -539.422 Base-Backbone interact. energy: -4.093 local terms energy: -622.713499 where: bonds (distance) C4'-P energy: -100.347 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -124.772 flat angles P-C4'-P energy: -91.912 tors. eta vs tors. theta energy: -168.576 Dist. restrs. and SS energy: 11.900 (S_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: 209 Temperature: 1.150000 Total energy: -1772.846484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.846484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.115138 (E_RNA) where: Base-Base interactions energy: -1181.558 where: short stacking energy: -503.731 Base-Backbone interact. energy: 2.655 local terms energy: -605.211994 where: bonds (distance) C4'-P energy: -132.092 bonds (distance) P-C4' energy: -114.167 flat angles C4'-P-C4' energy: -128.434 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -145.469 Dist. restrs. and SS energy: 11.269 (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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1686.655729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.655729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.498987 (E_RNA) where: Base-Base interactions energy: -1124.764 where: short stacking energy: -465.314 Base-Backbone interact. energy: -2.912 local terms energy: -560.823110 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -118.569 flat angles C4'-P-C4' energy: -112.420 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -122.513 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1452.424220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.424220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.788403 (E_RNA) where: Base-Base interactions energy: -971.446 where: short stacking energy: -410.417 Base-Backbone interact. energy: 1.548 local terms energy: -490.889932 where: bonds (distance) C4'-P energy: -101.893 bonds (distance) P-C4' energy: -113.753 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -72.112 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 8.364 (S_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: 209 Temperature: 1.300000 Total energy: -1351.548298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.548298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.205212 (E_RNA) where: Base-Base interactions energy: -881.003 where: short stacking energy: -381.144 Base-Backbone interact. energy: -2.727 local terms energy: -480.475126 where: bonds (distance) C4'-P energy: -104.577 bonds (distance) P-C4' energy: -123.015 flat angles C4'-P-C4' energy: -111.040 flat angles P-C4'-P energy: -56.006 tors. eta vs tors. theta energy: -85.837 Dist. restrs. and SS energy: 12.657 (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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1151.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.994866 (E_RNA) where: Base-Base interactions energy: -740.159 where: short stacking energy: -286.816 Base-Backbone interact. energy: 3.169 local terms energy: -444.005147 where: bonds (distance) C4'-P energy: -89.716 bonds (distance) P-C4' energy: -113.192 flat angles C4'-P-C4' energy: -128.096 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: 29.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2343.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.604673 (E_RNA) where: Base-Base interactions energy: -1581.288 where: short stacking energy: -699.337 Base-Backbone interact. energy: 1.243 local terms energy: -766.559360 where: bonds (distance) C4'-P energy: -142.702 bonds (distance) P-C4' energy: -138.982 flat angles C4'-P-C4' energy: -162.967 flat angles P-C4'-P energy: -110.104 tors. eta vs tors. theta energy: -211.803 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2238.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.405957 (E_RNA) where: Base-Base interactions energy: -1512.849 where: short stacking energy: -632.109 Base-Backbone interact. energy: -2.230 local terms energy: -724.326454 where: bonds (distance) C4'-P energy: -124.037 bonds (distance) P-C4' energy: -144.806 flat angles C4'-P-C4' energy: -161.962 flat angles P-C4'-P energy: -105.554 tors. eta vs tors. theta energy: -187.968 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2131.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.566582 (E_RNA) where: Base-Base interactions energy: -1424.297 where: short stacking energy: -624.499 Base-Backbone interact. energy: -2.475 local terms energy: -712.795109 where: bonds (distance) C4'-P energy: -130.544 bonds (distance) P-C4' energy: -138.471 flat angles C4'-P-C4' energy: -159.576 flat angles P-C4'-P energy: -94.940 tors. eta vs tors. theta energy: -189.265 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2025.099801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.099801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.009212 (E_RNA) where: Base-Base interactions energy: -1388.369 where: short stacking energy: -567.941 Base-Backbone interact. energy: 0.431 local terms energy: -642.071465 where: bonds (distance) C4'-P energy: -137.375 bonds (distance) P-C4' energy: -125.613 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -176.245 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1966.378950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.378950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.322057 (E_RNA) where: Base-Base interactions energy: -1323.401 where: short stacking energy: -565.955 Base-Backbone interact. energy: 0.854 local terms energy: -658.774729 where: bonds (distance) C4'-P energy: -131.845 bonds (distance) P-C4' energy: -132.146 flat angles C4'-P-C4' energy: -134.606 flat angles P-C4'-P energy: -91.340 tors. eta vs tors. theta energy: -168.838 Dist. restrs. and SS energy: 14.943 (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: 210 Temperature: 1.150000 Total energy: -1769.611651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.611651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.379947 (E_RNA) where: Base-Base interactions energy: -1166.041 where: short stacking energy: -482.483 Base-Backbone interact. energy: -2.175 local terms energy: -607.163446 where: bonds (distance) C4'-P energy: -114.463 bonds (distance) P-C4' energy: -135.140 flat angles C4'-P-C4' energy: -120.389 flat angles P-C4'-P energy: -88.656 tors. eta vs tors. theta energy: -148.515 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1705.357299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.357299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.935048 (E_RNA) where: Base-Base interactions energy: -1133.933 where: short stacking energy: -485.727 Base-Backbone interact. energy: 12.447 local terms energy: -585.448727 where: bonds (distance) C4'-P energy: -109.894 bonds (distance) P-C4' energy: -116.921 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -81.552 tors. eta vs tors. theta energy: -136.537 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1411.964626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.964626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.472957 (E_RNA) where: Base-Base interactions energy: -900.141 where: short stacking energy: -394.086 Base-Backbone interact. energy: -1.827 local terms energy: -524.505227 where: bonds (distance) C4'-P energy: -107.915 bonds (distance) P-C4' energy: -112.150 flat angles C4'-P-C4' energy: -136.401 flat angles P-C4'-P energy: -74.002 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: 14.508 (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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1359.638110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.638110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.120452 (E_RNA) where: Base-Base interactions energy: -876.369 where: short stacking energy: -379.338 Base-Backbone interact. energy: 3.798 local terms energy: -500.550021 where: bonds (distance) C4'-P energy: -105.262 bonds (distance) P-C4' energy: -112.522 flat angles C4'-P-C4' energy: -120.048 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -106.766 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1165.615538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.615538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.006080 (E_RNA) where: Base-Base interactions energy: -758.663 where: short stacking energy: -329.470 Base-Backbone interact. energy: 13.424 local terms energy: -436.767129 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -110.365 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2358.325177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.440334 (E_RNA) where: Base-Base interactions energy: -1602.967 where: short stacking energy: -706.459 Base-Backbone interact. energy: -1.087 local terms energy: -756.386035 where: bonds (distance) C4'-P energy: -126.935 bonds (distance) P-C4' energy: -150.782 flat angles C4'-P-C4' energy: -157.134 flat angles P-C4'-P energy: -105.003 tors. eta vs tors. theta energy: -216.532 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2242.502768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.502768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.928968 (E_RNA) where: Base-Base interactions energy: -1524.726 where: short stacking energy: -630.387 Base-Backbone interact. energy: -3.426 local terms energy: -717.777088 where: bonds (distance) C4'-P energy: -139.741 bonds (distance) P-C4' energy: -135.650 flat angles C4'-P-C4' energy: -135.389 flat angles P-C4'-P energy: -117.615 tors. eta vs tors. theta energy: -189.382 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2191.889055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.889055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.123794 (E_RNA) where: Base-Base interactions energy: -1455.873 where: short stacking energy: -619.294 Base-Backbone interact. energy: -3.523 local terms energy: -741.727721 where: bonds (distance) C4'-P energy: -136.684 bonds (distance) P-C4' energy: -161.798 flat angles C4'-P-C4' energy: -154.781 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -189.544 Dist. restrs. and SS energy: 9.235 (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: 211 Temperature: 1.050000 Total energy: -2036.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.279013 (E_RNA) where: Base-Base interactions energy: -1361.527 where: short stacking energy: -589.366 Base-Backbone interact. energy: 4.040 local terms energy: -683.792597 where: bonds (distance) C4'-P energy: -122.277 bonds (distance) P-C4' energy: -147.844 flat angles C4'-P-C4' energy: -146.367 flat angles P-C4'-P energy: -95.945 tors. eta vs tors. theta energy: -171.359 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2008.158944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.158944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.190976 (E_RNA) where: Base-Base interactions energy: -1359.089 where: short stacking energy: -578.003 Base-Backbone interact. energy: -4.616 local terms energy: -658.486329 where: bonds (distance) C4'-P energy: -135.200 bonds (distance) P-C4' energy: -122.267 flat angles C4'-P-C4' energy: -134.342 flat angles P-C4'-P energy: -86.519 tors. eta vs tors. theta energy: -180.159 Dist. restrs. and SS energy: 14.032 (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: 211 Temperature: 1.150000 Total energy: -1814.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.337683 (E_RNA) where: Base-Base interactions energy: -1232.948 where: short stacking energy: -508.843 Base-Backbone interact. energy: -1.979 local terms energy: -591.410149 where: bonds (distance) C4'-P energy: -115.322 bonds (distance) P-C4' energy: -110.485 flat angles C4'-P-C4' energy: -142.312 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -141.904 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1626.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.428483 (E_RNA) where: Base-Base interactions energy: -1061.716 where: short stacking energy: -475.525 Base-Backbone interact. energy: -3.413 local terms energy: -566.299977 where: bonds (distance) C4'-P energy: -105.307 bonds (distance) P-C4' energy: -121.020 flat angles C4'-P-C4' energy: -136.247 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -119.724 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1454.731160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.731160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.945396 (E_RNA) where: Base-Base interactions energy: -946.068 where: short stacking energy: -393.272 Base-Backbone interact. energy: 1.073 local terms energy: -513.950861 where: bonds (distance) C4'-P energy: -106.482 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -112.720 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: 4.214 (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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1361.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.834725 (E_RNA) where: Base-Base interactions energy: -889.150 where: short stacking energy: -380.135 Base-Backbone interact. energy: -1.332 local terms energy: -480.352394 where: bonds (distance) C4'-P energy: -111.148 bonds (distance) P-C4' energy: -113.309 flat angles C4'-P-C4' energy: -112.790 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -83.698 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1124.280457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.280457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.831809 (E_RNA) where: Base-Base interactions energy: -748.072 where: short stacking energy: -309.173 Base-Backbone interact. energy: 3.745 local terms energy: -405.504337 where: bonds (distance) C4'-P energy: -88.321 bonds (distance) P-C4' energy: -113.196 flat angles C4'-P-C4' energy: -94.921 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -54.060 Dist. restrs. and SS energy: 25.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2360.661374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.661374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.971642 (E_RNA) where: Base-Base interactions energy: -1583.851 where: short stacking energy: -694.345 Base-Backbone interact. energy: -1.099 local terms energy: -777.021274 where: bonds (distance) C4'-P energy: -138.164 bonds (distance) P-C4' energy: -153.317 flat angles C4'-P-C4' energy: -158.240 flat angles P-C4'-P energy: -111.250 tors. eta vs tors. theta energy: -216.049 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2215.360423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.085044 (E_RNA) where: Base-Base interactions energy: -1501.493 where: short stacking energy: -631.284 Base-Backbone interact. energy: -3.182 local terms energy: -715.410333 where: bonds (distance) C4'-P energy: -142.940 bonds (distance) P-C4' energy: -127.916 flat angles C4'-P-C4' energy: -157.732 flat angles P-C4'-P energy: -98.562 tors. eta vs tors. theta energy: -188.261 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2148.021721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.021721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.008998 (E_RNA) where: Base-Base interactions energy: -1426.839 where: short stacking energy: -637.085 Base-Backbone interact. energy: 0.104 local terms energy: -728.273665 where: bonds (distance) C4'-P energy: -130.520 bonds (distance) P-C4' energy: -140.088 flat angles C4'-P-C4' energy: -161.597 flat angles P-C4'-P energy: -104.726 tors. eta vs tors. theta energy: -191.343 Dist. restrs. and SS energy: 6.987 (S_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: -2034.671918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.671918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.338356 (E_RNA) where: Base-Base interactions energy: -1369.951 where: short stacking energy: -585.242 Base-Backbone interact. energy: -1.417 local terms energy: -667.969958 where: bonds (distance) C4'-P energy: -118.751 bonds (distance) P-C4' energy: -122.082 flat angles C4'-P-C4' energy: -156.140 flat angles P-C4'-P energy: -98.220 tors. eta vs tors. theta energy: -172.777 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1990.374562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.374562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.304804 (E_RNA) where: Base-Base interactions energy: -1324.472 where: short stacking energy: -569.116 Base-Backbone interact. energy: -2.034 local terms energy: -674.798378 where: bonds (distance) C4'-P energy: -128.843 bonds (distance) P-C4' energy: -138.017 flat angles C4'-P-C4' energy: -138.907 flat angles P-C4'-P energy: -98.885 tors. eta vs tors. theta energy: -170.147 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1843.064964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.064964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.658369 (E_RNA) where: Base-Base interactions energy: -1248.955 where: short stacking energy: -539.702 Base-Backbone interact. energy: 0.420 local terms energy: -600.122641 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -116.417 flat angles C4'-P-C4' energy: -136.158 flat angles P-C4'-P energy: -82.324 tors. eta vs tors. theta energy: -151.424 Dist. restrs. and SS energy: 5.593 (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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1685.862533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.862533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.327778 (E_RNA) where: Base-Base interactions energy: -1092.101 where: short stacking energy: -492.868 Base-Backbone interact. energy: 4.845 local terms energy: -603.071920 where: bonds (distance) C4'-P energy: -127.431 bonds (distance) P-C4' energy: -126.286 flat angles C4'-P-C4' energy: -138.639 flat angles P-C4'-P energy: -79.320 tors. eta vs tors. theta energy: -131.395 Dist. restrs. and SS energy: 4.465 (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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1445.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.236202 (E_RNA) where: Base-Base interactions energy: -914.174 where: short stacking energy: -401.423 Base-Backbone interact. energy: -1.659 local terms energy: -547.402784 where: bonds (distance) C4'-P energy: -108.643 bonds (distance) P-C4' energy: -113.896 flat angles C4'-P-C4' energy: -131.646 flat angles P-C4'-P energy: -73.607 tors. eta vs tors. theta energy: -119.610 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1317.170538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.170538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.593041 (E_RNA) where: Base-Base interactions energy: -825.822 where: short stacking energy: -339.494 Base-Backbone interact. energy: 2.799 local terms energy: -512.569869 where: bonds (distance) C4'-P energy: -118.284 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -101.941 flat angles P-C4'-P energy: -89.989 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: 18.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1175.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.089354 (E_RNA) where: Base-Base interactions energy: -763.107 where: short stacking energy: -350.865 Base-Backbone interact. energy: 7.719 local terms energy: -443.700580 where: bonds (distance) C4'-P energy: -105.636 bonds (distance) P-C4' energy: -117.357 flat angles C4'-P-C4' energy: -85.456 flat angles P-C4'-P energy: -77.633 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 23.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2352.007730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.007730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.080735 (E_RNA) where: Base-Base interactions energy: -1583.498 where: short stacking energy: -719.799 Base-Backbone interact. energy: -2.885 local terms energy: -767.697823 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -139.492 flat angles C4'-P-C4' energy: -165.954 flat angles P-C4'-P energy: -105.825 tors. eta vs tors. theta energy: -221.977 Dist. restrs. and SS energy: 2.073 (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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2250.387155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.387155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.422798 (E_RNA) where: Base-Base interactions energy: -1508.097 where: short stacking energy: -644.850 Base-Backbone interact. energy: -2.735 local terms energy: -742.591013 where: bonds (distance) C4'-P energy: -138.466 bonds (distance) P-C4' energy: -141.143 flat angles C4'-P-C4' energy: -158.935 flat angles P-C4'-P energy: -110.460 tors. eta vs tors. theta energy: -193.587 Dist. restrs. and SS energy: 3.036 (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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2112.178084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.178084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.958991 (E_RNA) where: Base-Base interactions energy: -1430.300 where: short stacking energy: -638.881 Base-Backbone interact. energy: -2.050 local terms energy: -685.608887 where: bonds (distance) C4'-P energy: -134.482 bonds (distance) P-C4' energy: -129.107 flat angles C4'-P-C4' energy: -142.092 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -192.873 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2071.113498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.113498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.390606 (E_RNA) where: Base-Base interactions energy: -1399.766 where: short stacking energy: -563.319 Base-Backbone interact. energy: -2.364 local terms energy: -671.260930 where: bonds (distance) C4'-P energy: -121.788 bonds (distance) P-C4' energy: -143.564 flat angles C4'-P-C4' energy: -154.156 flat angles P-C4'-P energy: -90.074 tors. eta vs tors. theta energy: -161.679 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1943.370727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.370727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.741846 (E_RNA) where: Base-Base interactions energy: -1324.815 where: short stacking energy: -548.632 Base-Backbone interact. energy: 3.389 local terms energy: -631.315514 where: bonds (distance) C4'-P energy: -117.806 bonds (distance) P-C4' energy: -119.876 flat angles C4'-P-C4' energy: -128.371 flat angles P-C4'-P energy: -96.793 tors. eta vs tors. theta energy: -168.470 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1809.593057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.593057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.480583 (E_RNA) where: Base-Base interactions energy: -1221.936 where: short stacking energy: -510.684 Base-Backbone interact. energy: -2.355 local terms energy: -590.189491 where: bonds (distance) C4'-P energy: -127.483 bonds (distance) P-C4' energy: -112.699 flat angles C4'-P-C4' energy: -135.772 flat angles P-C4'-P energy: -83.077 tors. eta vs tors. theta energy: -131.158 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1666.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.366622 (E_RNA) where: Base-Base interactions energy: -1101.304 where: short stacking energy: -487.220 Base-Backbone interact. energy: -1.362 local terms energy: -568.700855 where: bonds (distance) C4'-P energy: -111.630 bonds (distance) P-C4' energy: -120.044 flat angles C4'-P-C4' energy: -140.328 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -129.346 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1427.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.446639 (E_RNA) where: Base-Base interactions energy: -932.270 where: short stacking energy: -404.713 Base-Backbone interact. energy: -1.765 local terms energy: -503.411326 where: bonds (distance) C4'-P energy: -121.321 bonds (distance) P-C4' energy: -110.894 flat angles C4'-P-C4' energy: -124.731 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1338.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.935151 (E_RNA) where: Base-Base interactions energy: -883.328 where: short stacking energy: -356.464 Base-Backbone interact. energy: -1.346 local terms energy: -468.260341 where: bonds (distance) C4'-P energy: -103.997 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -131.683 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1107.547012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.547012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.621295 (E_RNA) where: Base-Base interactions energy: -739.838 where: short stacking energy: -298.131 Base-Backbone interact. energy: 1.112 local terms energy: -394.895062 where: bonds (distance) C4'-P energy: -102.478 bonds (distance) P-C4' energy: -96.102 flat angles C4'-P-C4' energy: -87.296 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 26.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2363.985183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.985183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.228809 (E_RNA) where: Base-Base interactions energy: -1604.393 where: short stacking energy: -720.281 Base-Backbone interact. energy: -2.028 local terms energy: -758.807796 where: bonds (distance) C4'-P energy: -134.842 bonds (distance) P-C4' energy: -131.277 flat angles C4'-P-C4' energy: -156.265 flat angles P-C4'-P energy: -110.061 tors. eta vs tors. theta energy: -226.363 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2229.599362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.599362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.336310 (E_RNA) where: Base-Base interactions energy: -1508.885 where: short stacking energy: -630.088 Base-Backbone interact. energy: -3.190 local terms energy: -722.260652 where: bonds (distance) C4'-P energy: -136.750 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -141.083 flat angles P-C4'-P energy: -110.798 tors. eta vs tors. theta energy: -197.259 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2160.510037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.510037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.723527 (E_RNA) where: Base-Base interactions energy: -1448.129 where: short stacking energy: -619.110 Base-Backbone interact. energy: -1.210 local terms energy: -713.384451 where: bonds (distance) C4'-P energy: -130.558 bonds (distance) P-C4' energy: -128.762 flat angles C4'-P-C4' energy: -154.363 flat angles P-C4'-P energy: -100.309 tors. eta vs tors. theta energy: -199.391 Dist. restrs. and SS energy: 2.213 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2068.642048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.642048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.434779 (E_RNA) where: Base-Base interactions energy: -1383.801 where: short stacking energy: -612.258 Base-Backbone interact. energy: 0.113 local terms energy: -691.746256 where: bonds (distance) C4'-P energy: -127.353 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -150.403 flat angles P-C4'-P energy: -100.358 tors. eta vs tors. theta energy: -189.990 Dist. restrs. and SS energy: 6.793 (S_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: 214 Temperature: 1.100000 Total energy: -1975.565223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.565223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.305806 (E_RNA) where: Base-Base interactions energy: -1339.108 where: short stacking energy: -550.276 Base-Backbone interact. energy: -4.129 local terms energy: -644.069198 where: bonds (distance) C4'-P energy: -114.218 bonds (distance) P-C4' energy: -140.188 flat angles C4'-P-C4' energy: -136.316 flat angles P-C4'-P energy: -100.255 tors. eta vs tors. theta energy: -153.092 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1803.920776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.920776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.393939 (E_RNA) where: Base-Base interactions energy: -1203.335 where: short stacking energy: -516.296 Base-Backbone interact. energy: 0.943 local terms energy: -609.002279 where: bonds (distance) C4'-P energy: -116.644 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -134.912 flat angles P-C4'-P energy: -86.832 tors. eta vs tors. theta energy: -145.683 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1689.330602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.330602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.514512 (E_RNA) where: Base-Base interactions energy: -1090.229 where: short stacking energy: -437.441 Base-Backbone interact. energy: -2.613 local terms energy: -597.673060 where: bonds (distance) C4'-P energy: -103.726 bonds (distance) P-C4' energy: -142.248 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -87.932 tors. eta vs tors. theta energy: -126.939 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1610.142575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.142575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.188583 (E_RNA) where: Base-Base interactions energy: -1019.182 where: short stacking energy: -434.270 Base-Backbone interact. energy: -3.849 local terms energy: -594.157587 where: bonds (distance) C4'-P energy: -121.015 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -136.481 flat angles P-C4'-P energy: -87.085 tors. eta vs tors. theta energy: -117.680 Dist. restrs. and SS energy: 7.046 (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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1373.012254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.012254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.605122 (E_RNA) where: Base-Base interactions energy: -877.184 where: short stacking energy: -366.727 Base-Backbone interact. energy: 7.991 local terms energy: -518.412560 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -120.333 flat angles C4'-P-C4' energy: -110.702 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: 14.593 (S_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: 214 Temperature: 1.350000 Total energy: -1143.447790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.447790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.421152 (E_RNA) where: Base-Base interactions energy: -739.050 where: short stacking energy: -312.780 Base-Backbone interact. energy: -3.147 local terms energy: -424.224674 where: bonds (distance) C4'-P energy: -107.724 bonds (distance) P-C4' energy: -103.357 flat angles C4'-P-C4' energy: -111.868 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 22.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2393.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.951015 (E_RNA) where: Base-Base interactions energy: -1614.733 where: short stacking energy: -737.419 Base-Backbone interact. energy: -3.689 local terms energy: -776.529912 where: bonds (distance) C4'-P energy: -133.775 bonds (distance) P-C4' energy: -143.014 flat angles C4'-P-C4' energy: -156.200 flat angles P-C4'-P energy: -119.636 tors. eta vs tors. theta energy: -223.905 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2218.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.912872 (E_RNA) where: Base-Base interactions energy: -1504.023 where: short stacking energy: -656.550 Base-Backbone interact. energy: -2.170 local terms energy: -714.719763 where: bonds (distance) C4'-P energy: -130.970 bonds (distance) P-C4' energy: -123.990 flat angles C4'-P-C4' energy: -156.061 flat angles P-C4'-P energy: -110.496 tors. eta vs tors. theta energy: -193.203 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2148.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.934427 (E_RNA) where: Base-Base interactions energy: -1428.520 where: short stacking energy: -592.188 Base-Backbone interact. energy: -1.567 local terms energy: -720.847100 where: bonds (distance) C4'-P energy: -144.568 bonds (distance) P-C4' energy: -132.000 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -107.705 tors. eta vs tors. theta energy: -187.053 Dist. restrs. and SS energy: 2.563 (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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2068.026233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.026233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.366352 (E_RNA) where: Base-Base interactions energy: -1405.352 where: short stacking energy: -625.667 Base-Backbone interact. energy: -3.801 local terms energy: -663.213155 where: bonds (distance) C4'-P energy: -120.653 bonds (distance) P-C4' energy: -122.593 flat angles C4'-P-C4' energy: -137.141 flat angles P-C4'-P energy: -99.694 tors. eta vs tors. theta energy: -183.133 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1971.388650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.388650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.798774 (E_RNA) where: Base-Base interactions energy: -1349.500 where: short stacking energy: -573.982 Base-Backbone interact. energy: 2.422 local terms energy: -636.720576 where: bonds (distance) C4'-P energy: -135.717 bonds (distance) P-C4' energy: -121.067 flat angles C4'-P-C4' energy: -129.763 flat angles P-C4'-P energy: -83.814 tors. eta vs tors. theta energy: -166.361 Dist. restrs. and SS energy: 12.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1711.751673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.751673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.212005 (E_RNA) where: Base-Base interactions energy: -1161.699 where: short stacking energy: -524.027 Base-Backbone interact. energy: -1.076 local terms energy: -550.437680 where: bonds (distance) C4'-P energy: -96.712 bonds (distance) P-C4' energy: -125.674 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -138.588 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1774.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.133552 (E_RNA) where: Base-Base interactions energy: -1172.966 where: short stacking energy: -482.190 Base-Backbone interact. energy: 0.452 local terms energy: -606.619556 where: bonds (distance) C4'-P energy: -127.930 bonds (distance) P-C4' energy: -118.846 flat angles C4'-P-C4' energy: -143.995 flat angles P-C4'-P energy: -90.862 tors. eta vs tors. theta energy: -124.986 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1539.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.484233 (E_RNA) where: Base-Base interactions energy: -1016.859 where: short stacking energy: -420.235 Base-Backbone interact. energy: -4.177 local terms energy: -532.448438 where: bonds (distance) C4'-P energy: -119.833 bonds (distance) P-C4' energy: -116.657 flat angles C4'-P-C4' energy: -113.387 flat angles P-C4'-P energy: -71.295 tors. eta vs tors. theta energy: -111.277 Dist. restrs. and SS energy: 13.554 (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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1342.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.167447 (E_RNA) where: Base-Base interactions energy: -864.532 where: short stacking energy: -364.000 Base-Backbone interact. energy: -4.351 local terms energy: -487.284328 where: bonds (distance) C4'-P energy: -91.789 bonds (distance) P-C4' energy: -101.412 flat angles C4'-P-C4' energy: -123.907 flat angles P-C4'-P energy: -72.712 tors. eta vs tors. theta energy: -97.466 Dist. restrs. and SS energy: 13.201 (S_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: 215 Temperature: 1.350000 Total energy: -1127.013681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.013681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.424975 (E_RNA) where: Base-Base interactions energy: -726.622 where: short stacking energy: -289.859 Base-Backbone interact. energy: -2.031 local terms energy: -415.771814 where: bonds (distance) C4'-P energy: -85.564 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -117.049 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 17.411 (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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2337.550156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.550156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.944185 (E_RNA) where: Base-Base interactions energy: -1579.657 where: short stacking energy: -705.404 Base-Backbone interact. energy: -3.179 local terms energy: -756.108889 where: bonds (distance) C4'-P energy: -139.061 bonds (distance) P-C4' energy: -148.895 flat angles C4'-P-C4' energy: -149.393 flat angles P-C4'-P energy: -101.687 tors. eta vs tors. theta energy: -217.073 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2245.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.542018 (E_RNA) where: Base-Base interactions energy: -1527.957 where: short stacking energy: -659.586 Base-Backbone interact. energy: 1.263 local terms energy: -720.848589 where: bonds (distance) C4'-P energy: -136.058 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -95.840 tors. eta vs tors. theta energy: -202.839 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2164.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.406404 (E_RNA) where: Base-Base interactions energy: -1465.720 where: short stacking energy: -622.093 Base-Backbone interact. energy: -0.135 local terms energy: -700.552259 where: bonds (distance) C4'-P energy: -133.219 bonds (distance) P-C4' energy: -135.816 flat angles C4'-P-C4' energy: -151.618 flat angles P-C4'-P energy: -97.361 tors. eta vs tors. theta energy: -182.538 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2043.943616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.943616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.620362 (E_RNA) where: Base-Base interactions energy: -1400.237 where: short stacking energy: -575.438 Base-Backbone interact. energy: -2.911 local terms energy: -647.472323 where: bonds (distance) C4'-P energy: -116.236 bonds (distance) P-C4' energy: -125.515 flat angles C4'-P-C4' energy: -126.971 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -181.469 Dist. restrs. and SS energy: 6.677 (S_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: 216 Temperature: 1.100000 Total energy: -1951.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.325044 (E_RNA) where: Base-Base interactions energy: -1312.655 where: short stacking energy: -544.257 Base-Backbone interact. energy: -2.168 local terms energy: -652.502002 where: bonds (distance) C4'-P energy: -127.291 bonds (distance) P-C4' energy: -144.499 flat angles C4'-P-C4' energy: -140.039 flat angles P-C4'-P energy: -68.658 tors. eta vs tors. theta energy: -172.015 Dist. restrs. and SS energy: 15.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1817.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.324959 (E_RNA) where: Base-Base interactions energy: -1221.257 where: short stacking energy: -502.237 Base-Backbone interact. energy: -2.196 local terms energy: -597.872408 where: bonds (distance) C4'-P energy: -115.462 bonds (distance) P-C4' energy: -129.504 flat angles C4'-P-C4' energy: -127.954 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -137.651 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1775.898631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.898631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.580626 (E_RNA) where: Base-Base interactions energy: -1184.735 where: short stacking energy: -486.643 Base-Backbone interact. energy: 3.561 local terms energy: -602.406089 where: bonds (distance) C4'-P energy: -111.955 bonds (distance) P-C4' energy: -135.289 flat angles C4'-P-C4' energy: -122.122 flat angles P-C4'-P energy: -80.594 tors. eta vs tors. theta energy: -152.446 Dist. restrs. and SS energy: 7.682 (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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1566.979652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.979652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.533104 (E_RNA) where: Base-Base interactions energy: -1034.828 where: short stacking energy: -446.120 Base-Backbone interact. energy: -1.930 local terms energy: -544.775271 where: bonds (distance) C4'-P energy: -117.018 bonds (distance) P-C4' energy: -122.102 flat angles C4'-P-C4' energy: -115.478 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -119.689 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1329.605681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.605681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.678052 (E_RNA) where: Base-Base interactions energy: -875.361 where: short stacking energy: -357.863 Base-Backbone interact. energy: -2.289 local terms energy: -466.028328 where: bonds (distance) C4'-P energy: -111.522 bonds (distance) P-C4' energy: -104.916 flat angles C4'-P-C4' energy: -123.977 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 14.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1098.006700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.006700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.234028 (E_RNA) where: Base-Base interactions energy: -674.523 where: short stacking energy: -295.439 Base-Backbone interact. energy: 0.566 local terms energy: -456.277261 where: bonds (distance) C4'-P energy: -102.600 bonds (distance) P-C4' energy: -121.096 flat angles C4'-P-C4' energy: -102.376 flat angles P-C4'-P energy: -78.018 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 32.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2331.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.602842 (E_RNA) where: Base-Base interactions energy: -1579.723 where: short stacking energy: -694.426 Base-Backbone interact. energy: -1.842 local terms energy: -752.037882 where: bonds (distance) C4'-P energy: -142.024 bonds (distance) P-C4' energy: -137.551 flat angles C4'-P-C4' energy: -158.783 flat angles P-C4'-P energy: -98.117 tors. eta vs tors. theta energy: -215.564 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2262.134486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.134486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.183491 (E_RNA) where: Base-Base interactions energy: -1515.854 where: short stacking energy: -681.509 Base-Backbone interact. energy: -1.457 local terms energy: -747.872003 where: bonds (distance) C4'-P energy: -139.428 bonds (distance) P-C4' energy: -147.949 flat angles C4'-P-C4' energy: -153.722 flat angles P-C4'-P energy: -104.698 tors. eta vs tors. theta energy: -202.075 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2184.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.596328 (E_RNA) where: Base-Base interactions energy: -1484.119 where: short stacking energy: -635.271 Base-Backbone interact. energy: -4.984 local terms energy: -698.493329 where: bonds (distance) C4'-P energy: -127.185 bonds (distance) P-C4' energy: -129.050 flat angles C4'-P-C4' energy: -152.212 flat angles P-C4'-P energy: -104.489 tors. eta vs tors. theta energy: -185.557 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2080.738691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.738691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.946139 (E_RNA) where: Base-Base interactions energy: -1424.969 where: short stacking energy: -599.201 Base-Backbone interact. energy: 1.137 local terms energy: -667.114042 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -134.346 flat angles C4'-P-C4' energy: -146.738 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -188.242 Dist. restrs. and SS energy: 10.207 (S_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: 217 Temperature: 1.100000 Total energy: -1970.022998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.022998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.138710 (E_RNA) where: Base-Base interactions energy: -1362.846 where: short stacking energy: -567.728 Base-Backbone interact. energy: -3.071 local terms energy: -617.222580 where: bonds (distance) C4'-P energy: -119.733 bonds (distance) P-C4' energy: -125.884 flat angles C4'-P-C4' energy: -130.092 flat angles P-C4'-P energy: -79.406 tors. eta vs tors. theta energy: -162.107 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1821.992267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.992267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.065506 (E_RNA) where: Base-Base interactions energy: -1231.378 where: short stacking energy: -477.663 Base-Backbone interact. energy: -1.382 local terms energy: -597.305785 where: bonds (distance) C4'-P energy: -121.717 bonds (distance) P-C4' energy: -118.466 flat angles C4'-P-C4' energy: -144.004 flat angles P-C4'-P energy: -72.822 tors. eta vs tors. theta energy: -140.296 Dist. restrs. and SS energy: 8.073 (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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1723.313366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.313366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.854808 (E_RNA) where: Base-Base interactions energy: -1149.771 where: short stacking energy: -479.104 Base-Backbone interact. energy: -0.015 local terms energy: -581.068017 where: bonds (distance) C4'-P energy: -108.272 bonds (distance) P-C4' energy: -114.989 flat angles C4'-P-C4' energy: -140.931 flat angles P-C4'-P energy: -77.098 tors. eta vs tors. theta energy: -139.779 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1543.635736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.721954 (E_RNA) where: Base-Base interactions energy: -1017.630 where: short stacking energy: -429.434 Base-Backbone interact. energy: -3.810 local terms energy: -532.281799 where: bonds (distance) C4'-P energy: -127.767 bonds (distance) P-C4' energy: -107.238 flat angles C4'-P-C4' energy: -116.767 flat angles P-C4'-P energy: -70.228 tors. eta vs tors. theta energy: -110.282 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1309.478564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.478564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.792461 (E_RNA) where: Base-Base interactions energy: -843.685 where: short stacking energy: -354.177 Base-Backbone interact. energy: 2.826 local terms energy: -484.933113 where: bonds (distance) C4'-P energy: -104.706 bonds (distance) P-C4' energy: -130.450 flat angles C4'-P-C4' energy: -106.113 flat angles P-C4'-P energy: -64.356 tors. eta vs tors. theta energy: -79.308 Dist. restrs. and SS energy: 16.314 (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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1062.293012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.293012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.559688 (E_RNA) where: Base-Base interactions energy: -665.100 where: short stacking energy: -309.009 Base-Backbone interact. energy: -1.919 local terms energy: -420.541645 where: bonds (distance) C4'-P energy: -112.065 bonds (distance) P-C4' energy: -93.415 flat angles C4'-P-C4' energy: -111.546 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 25.267 (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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2322.099493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.099493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.199513 (E_RNA) where: Base-Base interactions energy: -1556.055 where: short stacking energy: -678.710 Base-Backbone interact. energy: -2.908 local terms energy: -765.236675 where: bonds (distance) C4'-P energy: -142.452 bonds (distance) P-C4' energy: -143.593 flat angles C4'-P-C4' energy: -154.930 flat angles P-C4'-P energy: -114.300 tors. eta vs tors. theta energy: -209.960 Dist. restrs. and SS energy: 2.100 (S_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: 218 Temperature: 0.950000 Total energy: -2226.510041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.510041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.397175 (E_RNA) where: Base-Base interactions energy: -1488.380 where: short stacking energy: -646.697 Base-Backbone interact. energy: -2.230 local terms energy: -737.787481 where: bonds (distance) C4'-P energy: -147.884 bonds (distance) P-C4' energy: -149.814 flat angles C4'-P-C4' energy: -158.260 flat angles P-C4'-P energy: -94.655 tors. eta vs tors. theta energy: -187.174 Dist. restrs. and SS energy: 1.887 (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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2172.907002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.907002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.619249 (E_RNA) where: Base-Base interactions energy: -1481.279 where: short stacking energy: -629.806 Base-Backbone interact. energy: -1.566 local terms energy: -696.774179 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -131.621 flat angles C4'-P-C4' energy: -153.120 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -187.980 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2055.528179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.528179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.123712 (E_RNA) where: Base-Base interactions energy: -1379.447 where: short stacking energy: -569.709 Base-Backbone interact. energy: -3.097 local terms energy: -680.579425 where: bonds (distance) C4'-P energy: -118.410 bonds (distance) P-C4' energy: -146.912 flat angles C4'-P-C4' energy: -152.703 flat angles P-C4'-P energy: -98.260 tors. eta vs tors. theta energy: -164.294 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1990.854030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.854030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.623840 (E_RNA) where: Base-Base interactions energy: -1347.724 where: short stacking energy: -577.924 Base-Backbone interact. energy: -1.277 local terms energy: -650.623704 where: bonds (distance) C4'-P energy: -110.950 bonds (distance) P-C4' energy: -124.759 flat angles C4'-P-C4' energy: -138.159 flat angles P-C4'-P energy: -91.044 tors. eta vs tors. theta energy: -185.711 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1890.028953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.028953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.713415 (E_RNA) where: Base-Base interactions energy: -1286.727 where: short stacking energy: -500.667 Base-Backbone interact. energy: -2.887 local terms energy: -604.099334 where: bonds (distance) C4'-P energy: -117.252 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -138.653 flat angles P-C4'-P energy: -74.446 tors. eta vs tors. theta energy: -145.854 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1789.275337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.275337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.680935 (E_RNA) where: Base-Base interactions energy: -1208.496 where: short stacking energy: -496.451 Base-Backbone interact. energy: -2.472 local terms energy: -583.712989 where: bonds (distance) C4'-P energy: -114.085 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -135.687 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -137.127 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1466.150394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.150394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.032534 (E_RNA) where: Base-Base interactions energy: -942.150 where: short stacking energy: -401.957 Base-Backbone interact. energy: -4.092 local terms energy: -529.791106 where: bonds (distance) C4'-P energy: -121.538 bonds (distance) P-C4' energy: -114.145 flat angles C4'-P-C4' energy: -111.169 flat angles P-C4'-P energy: -73.933 tors. eta vs tors. theta energy: -109.006 Dist. restrs. and SS energy: 9.882 (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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1333.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.226162 (E_RNA) where: Base-Base interactions energy: -871.352 where: short stacking energy: -377.579 Base-Backbone interact. energy: -3.370 local terms energy: -480.504089 where: bonds (distance) C4'-P energy: -96.318 bonds (distance) P-C4' energy: -118.930 flat angles C4'-P-C4' energy: -122.439 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 21.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1068.159360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.159360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.078098 (E_RNA) where: Base-Base interactions energy: -633.705 where: short stacking energy: -280.356 Base-Backbone interact. energy: -1.694 local terms energy: -465.679778 where: bonds (distance) C4'-P energy: -115.760 bonds (distance) P-C4' energy: -117.436 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 32.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2377.611058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.611058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.851631 (E_RNA) where: Base-Base interactions energy: -1621.042 where: short stacking energy: -721.741 Base-Backbone interact. energy: -1.787 local terms energy: -757.022372 where: bonds (distance) C4'-P energy: -119.636 bonds (distance) P-C4' energy: -139.819 flat angles C4'-P-C4' energy: -168.043 flat angles P-C4'-P energy: -104.707 tors. eta vs tors. theta energy: -224.818 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2238.092039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.092039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.693597 (E_RNA) where: Base-Base interactions energy: -1521.961 where: short stacking energy: -654.819 Base-Backbone interact. energy: -4.855 local terms energy: -712.877201 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -135.057 flat angles C4'-P-C4' energy: -149.721 flat angles P-C4'-P energy: -104.742 tors. eta vs tors. theta energy: -197.473 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2146.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.808399 (E_RNA) where: Base-Base interactions energy: -1421.048 where: short stacking energy: -624.050 Base-Backbone interact. energy: 2.183 local terms energy: -729.943459 where: bonds (distance) C4'-P energy: -130.976 bonds (distance) P-C4' energy: -149.887 flat angles C4'-P-C4' energy: -156.420 flat angles P-C4'-P energy: -103.536 tors. eta vs tors. theta energy: -189.124 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2066.600976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.600976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.047985 (E_RNA) where: Base-Base interactions energy: -1391.415 where: short stacking energy: -588.466 Base-Backbone interact. energy: -3.694 local terms energy: -677.939554 where: bonds (distance) C4'-P energy: -125.481 bonds (distance) P-C4' energy: -117.531 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -101.378 tors. eta vs tors. theta energy: -179.091 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2018.309872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.309872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.060981 (E_RNA) where: Base-Base interactions energy: -1373.897 where: short stacking energy: -590.473 Base-Backbone interact. energy: -0.381 local terms energy: -650.783136 where: bonds (distance) C4'-P energy: -96.796 bonds (distance) P-C4' energy: -118.489 flat angles C4'-P-C4' energy: -149.461 flat angles P-C4'-P energy: -110.109 tors. eta vs tors. theta energy: -175.927 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1877.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.129924 (E_RNA) where: Base-Base interactions energy: -1262.251 where: short stacking energy: -527.172 Base-Backbone interact. energy: -0.032 local terms energy: -618.846337 where: bonds (distance) C4'-P energy: -123.638 bonds (distance) P-C4' energy: -107.192 flat angles C4'-P-C4' energy: -139.275 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -159.920 Dist. restrs. and SS energy: 3.856 (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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1756.044846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.044846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.747858 (E_RNA) where: Base-Base interactions energy: -1183.899 where: short stacking energy: -480.774 Base-Backbone interact. energy: -5.489 local terms energy: -570.360309 where: bonds (distance) C4'-P energy: -121.439 bonds (distance) P-C4' energy: -118.820 flat angles C4'-P-C4' energy: -116.473 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -131.964 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1538.448075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.448075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.654836 (E_RNA) where: Base-Base interactions energy: -1013.015 where: short stacking energy: -418.660 Base-Backbone interact. energy: 2.874 local terms energy: -535.513342 where: bonds (distance) C4'-P energy: -97.060 bonds (distance) P-C4' energy: -120.466 flat angles C4'-P-C4' energy: -133.024 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -111.828 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1377.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.430083 (E_RNA) where: Base-Base interactions energy: -894.793 where: short stacking energy: -403.838 Base-Backbone interact. energy: 1.225 local terms energy: -498.862092 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -117.528 flat angles C4'-P-C4' energy: -102.711 flat angles P-C4'-P energy: -62.617 tors. eta vs tors. theta energy: -101.666 Dist. restrs. and SS energy: 14.786 (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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1066.023395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.023395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.104461 (E_RNA) where: Base-Base interactions energy: -659.076 where: short stacking energy: -280.978 Base-Backbone interact. energy: 3.709 local terms energy: -442.737415 where: bonds (distance) C4'-P energy: -101.703 bonds (distance) P-C4' energy: -118.644 flat angles C4'-P-C4' energy: -108.516 flat angles P-C4'-P energy: -72.250 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 32.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2356.487152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.487152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.933497 (E_RNA) where: Base-Base interactions energy: -1593.813 where: short stacking energy: -709.970 Base-Backbone interact. energy: -1.853 local terms energy: -763.266936 where: bonds (distance) C4'-P energy: -128.878 bonds (distance) P-C4' energy: -148.948 flat angles C4'-P-C4' energy: -151.006 flat angles P-C4'-P energy: -110.031 tors. eta vs tors. theta energy: -224.404 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2207.669472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.669472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.917835 (E_RNA) where: Base-Base interactions energy: -1489.024 where: short stacking energy: -659.888 Base-Backbone interact. energy: -5.461 local terms energy: -716.432662 where: bonds (distance) C4'-P energy: -131.757 bonds (distance) P-C4' energy: -126.434 flat angles C4'-P-C4' energy: -156.361 flat angles P-C4'-P energy: -107.929 tors. eta vs tors. theta energy: -193.951 Dist. restrs. and SS energy: 3.248 (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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2156.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.536853 (E_RNA) where: Base-Base interactions energy: -1449.788 where: short stacking energy: -625.597 Base-Backbone interact. energy: -3.459 local terms energy: -707.289860 where: bonds (distance) C4'-P energy: -132.065 bonds (distance) P-C4' energy: -132.822 flat angles C4'-P-C4' energy: -139.828 flat angles P-C4'-P energy: -101.861 tors. eta vs tors. theta energy: -200.714 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2066.303446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.671543 (E_RNA) where: Base-Base interactions energy: -1391.314 where: short stacking energy: -562.421 Base-Backbone interact. energy: -4.973 local terms energy: -681.384035 where: bonds (distance) C4'-P energy: -118.583 bonds (distance) P-C4' energy: -148.186 flat angles C4'-P-C4' energy: -148.664 flat angles P-C4'-P energy: -94.094 tors. eta vs tors. theta energy: -171.857 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2051.316120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.316120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.951341 (E_RNA) where: Base-Base interactions energy: -1410.298 where: short stacking energy: -611.697 Base-Backbone interact. energy: -0.260 local terms energy: -649.393341 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -113.866 flat angles C4'-P-C4' energy: -144.033 flat angles P-C4'-P energy: -77.080 tors. eta vs tors. theta energy: -189.703 Dist. restrs. and SS energy: 8.635 (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: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1852.259370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.259370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.676227 (E_RNA) where: Base-Base interactions energy: -1277.321 where: short stacking energy: -519.010 Base-Backbone interact. energy: -0.850 local terms energy: -578.504692 where: bonds (distance) C4'-P energy: -114.128 bonds (distance) P-C4' energy: -135.425 flat angles C4'-P-C4' energy: -114.259 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -131.654 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1772.347246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.347246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.773711 (E_RNA) where: Base-Base interactions energy: -1213.214 where: short stacking energy: -482.945 Base-Backbone interact. energy: -2.859 local terms energy: -558.700116 where: bonds (distance) C4'-P energy: -106.040 bonds (distance) P-C4' energy: -97.955 flat angles C4'-P-C4' energy: -123.893 flat angles P-C4'-P energy: -94.003 tors. eta vs tors. theta energy: -136.809 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1549.916460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.916460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.119172 (E_RNA) where: Base-Base interactions energy: -1020.879 where: short stacking energy: -435.212 Base-Backbone interact. energy: 0.426 local terms energy: -548.665467 where: bonds (distance) C4'-P energy: -108.935 bonds (distance) P-C4' energy: -104.501 flat angles C4'-P-C4' energy: -135.401 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -123.740 Dist. restrs. and SS energy: 19.203 (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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1333.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.494094 (E_RNA) where: Base-Base interactions energy: -864.146 where: short stacking energy: -363.789 Base-Backbone interact. energy: -1.236 local terms energy: -485.111327 where: bonds (distance) C4'-P energy: -101.258 bonds (distance) P-C4' energy: -130.669 flat angles C4'-P-C4' energy: -121.276 flat angles P-C4'-P energy: -66.894 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 17.028 (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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1074.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.594978 (E_RNA) where: Base-Base interactions energy: -672.735 where: short stacking energy: -300.206 Base-Backbone interact. energy: 0.970 local terms energy: -426.829347 where: bonds (distance) C4'-P energy: -98.124 bonds (distance) P-C4' energy: -101.837 flat angles C4'-P-C4' energy: -111.586 flat angles P-C4'-P energy: -63.096 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 23.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2343.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.847043 (E_RNA) where: Base-Base interactions energy: -1566.833 where: short stacking energy: -707.009 Base-Backbone interact. energy: 0.484 local terms energy: -778.497820 where: bonds (distance) C4'-P energy: -139.748 bonds (distance) P-C4' energy: -146.740 flat angles C4'-P-C4' energy: -160.729 flat angles P-C4'-P energy: -108.793 tors. eta vs tors. theta energy: -222.488 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2277.370169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.370169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.838097 (E_RNA) where: Base-Base interactions energy: -1555.942 where: short stacking energy: -667.833 Base-Backbone interact. energy: -0.205 local terms energy: -724.690788 where: bonds (distance) C4'-P energy: -145.332 bonds (distance) P-C4' energy: -131.571 flat angles C4'-P-C4' energy: -161.510 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -200.313 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2117.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.193377 (E_RNA) where: Base-Base interactions energy: -1401.926 where: short stacking energy: -601.130 Base-Backbone interact. energy: -3.056 local terms energy: -714.211110 where: bonds (distance) C4'-P energy: -141.370 bonds (distance) P-C4' energy: -144.131 flat angles C4'-P-C4' energy: -148.174 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -182.096 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2116.365538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.365538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.428113 (E_RNA) where: Base-Base interactions energy: -1441.652 where: short stacking energy: -604.597 Base-Backbone interact. energy: -2.828 local terms energy: -679.948250 where: bonds (distance) C4'-P energy: -119.327 bonds (distance) P-C4' energy: -123.312 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -102.675 tors. eta vs tors. theta energy: -186.907 Dist. restrs. and SS energy: 8.063 (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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1989.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.271761 (E_RNA) where: Base-Base interactions energy: -1382.235 where: short stacking energy: -580.224 Base-Backbone interact. energy: -2.980 local terms energy: -622.057613 where: bonds (distance) C4'-P energy: -117.911 bonds (distance) P-C4' energy: -102.692 flat angles C4'-P-C4' energy: -144.798 flat angles P-C4'-P energy: -86.320 tors. eta vs tors. theta energy: -170.337 Dist. restrs. and SS energy: 17.536 (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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1861.332521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.332521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.990678 (E_RNA) where: Base-Base interactions energy: -1251.659 where: short stacking energy: -518.712 Base-Backbone interact. energy: -3.019 local terms energy: -608.312924 where: bonds (distance) C4'-P energy: -133.207 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -125.222 flat angles P-C4'-P energy: -99.708 tors. eta vs tors. theta energy: -142.344 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1747.709677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.709677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.515632 (E_RNA) where: Base-Base interactions energy: -1170.910 where: short stacking energy: -507.509 Base-Backbone interact. energy: -2.071 local terms energy: -577.534049 where: bonds (distance) C4'-P energy: -123.575 bonds (distance) P-C4' energy: -115.738 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -138.618 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1486.705371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.705371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.131387 (E_RNA) where: Base-Base interactions energy: -997.743 where: short stacking energy: -388.254 Base-Backbone interact. energy: 0.798 local terms energy: -499.185703 where: bonds (distance) C4'-P energy: -113.431 bonds (distance) P-C4' energy: -122.713 flat angles C4'-P-C4' energy: -126.926 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: 9.426 (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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1314.659976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.659976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.552707 (E_RNA) where: Base-Base interactions energy: -805.619 where: short stacking energy: -357.234 Base-Backbone interact. energy: -2.010 local terms energy: -525.923771 where: bonds (distance) C4'-P energy: -105.693 bonds (distance) P-C4' energy: -129.421 flat angles C4'-P-C4' energy: -117.858 flat angles P-C4'-P energy: -88.818 tors. eta vs tors. theta energy: -84.135 Dist. restrs. and SS energy: 18.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1089.341995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.341995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.048811 (E_RNA) where: Base-Base interactions energy: -695.720 where: short stacking energy: -318.873 Base-Backbone interact. energy: -1.008 local terms energy: -417.320911 where: bonds (distance) C4'-P energy: -96.635 bonds (distance) P-C4' energy: -104.046 flat angles C4'-P-C4' energy: -98.736 flat angles P-C4'-P energy: -67.453 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 24.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2334.340554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.340554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.227925 (E_RNA) where: Base-Base interactions energy: -1559.190 where: short stacking energy: -667.917 Base-Backbone interact. energy: -1.656 local terms energy: -774.381453 where: bonds (distance) C4'-P energy: -138.321 bonds (distance) P-C4' energy: -155.460 flat angles C4'-P-C4' energy: -151.617 flat angles P-C4'-P energy: -111.722 tors. eta vs tors. theta energy: -217.262 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2271.800525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.800525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.022908 (E_RNA) where: Base-Base interactions energy: -1530.095 where: short stacking energy: -637.857 Base-Backbone interact. energy: -2.515 local terms energy: -740.412676 where: bonds (distance) C4'-P energy: -144.521 bonds (distance) P-C4' energy: -134.352 flat angles C4'-P-C4' energy: -157.290 flat angles P-C4'-P energy: -112.611 tors. eta vs tors. theta energy: -191.637 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2166.588932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.588932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.719099 (E_RNA) where: Base-Base interactions energy: -1457.530 where: short stacking energy: -636.315 Base-Backbone interact. energy: 3.985 local terms energy: -716.174071 where: bonds (distance) C4'-P energy: -130.022 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -134.934 flat angles P-C4'-P energy: -114.034 tors. eta vs tors. theta energy: -203.564 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2057.046303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.046303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.286608 (E_RNA) where: Base-Base interactions energy: -1413.311 where: short stacking energy: -574.613 Base-Backbone interact. energy: -1.870 local terms energy: -652.105316 where: bonds (distance) C4'-P energy: -132.985 bonds (distance) P-C4' energy: -131.710 flat angles C4'-P-C4' energy: -128.203 flat angles P-C4'-P energy: -90.248 tors. eta vs tors. theta energy: -168.961 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1985.473322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.473322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.399702 (E_RNA) where: Base-Base interactions energy: -1331.257 where: short stacking energy: -562.778 Base-Backbone interact. energy: -1.695 local terms energy: -666.447964 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -131.565 flat angles C4'-P-C4' energy: -136.754 flat angles P-C4'-P energy: -97.249 tors. eta vs tors. theta energy: -171.525 Dist. restrs. and SS energy: 13.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1866.727105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.727105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.395946 (E_RNA) where: Base-Base interactions energy: -1257.019 where: short stacking energy: -533.999 Base-Backbone interact. energy: 0.627 local terms energy: -614.003614 where: bonds (distance) C4'-P energy: -121.794 bonds (distance) P-C4' energy: -119.654 flat angles C4'-P-C4' energy: -137.914 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -158.637 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1715.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.293866 (E_RNA) where: Base-Base interactions energy: -1141.492 where: short stacking energy: -474.135 Base-Backbone interact. energy: -1.226 local terms energy: -577.576323 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -121.794 flat angles C4'-P-C4' energy: -123.591 flat angles P-C4'-P energy: -89.918 tors. eta vs tors. theta energy: -130.305 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1514.793812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.793812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.500242 (E_RNA) where: Base-Base interactions energy: -982.075 where: short stacking energy: -436.323 Base-Backbone interact. energy: 0.049 local terms energy: -545.473641 where: bonds (distance) C4'-P energy: -127.004 bonds (distance) P-C4' energy: -121.227 flat angles C4'-P-C4' energy: -116.180 flat angles P-C4'-P energy: -75.575 tors. eta vs tors. theta energy: -105.488 Dist. restrs. and SS energy: 12.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1322.153364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.153364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.451193 (E_RNA) where: Base-Base interactions energy: -826.303 where: short stacking energy: -361.928 Base-Backbone interact. energy: 1.693 local terms energy: -510.840994 where: bonds (distance) C4'-P energy: -133.015 bonds (distance) P-C4' energy: -112.506 flat angles C4'-P-C4' energy: -108.883 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1077.311151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.311151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.365586 (E_RNA) where: Base-Base interactions energy: -687.578 where: short stacking energy: -301.039 Base-Backbone interact. energy: 9.511 local terms energy: -425.298582 where: bonds (distance) C4'-P energy: -116.155 bonds (distance) P-C4' energy: -95.372 flat angles C4'-P-C4' energy: -111.005 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 26.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2371.799150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.799150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.157601 (E_RNA) where: Base-Base interactions energy: -1589.875 where: short stacking energy: -739.905 Base-Backbone interact. energy: -0.682 local terms energy: -784.601113 where: bonds (distance) C4'-P energy: -139.766 bonds (distance) P-C4' energy: -127.763 flat angles C4'-P-C4' energy: -163.520 flat angles P-C4'-P energy: -116.374 tors. eta vs tors. theta energy: -237.178 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2263.552131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.552131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.098806 (E_RNA) where: Base-Base interactions energy: -1536.884 where: short stacking energy: -637.972 Base-Backbone interact. energy: -2.647 local terms energy: -725.567945 where: bonds (distance) C4'-P energy: -130.398 bonds (distance) P-C4' energy: -151.384 flat angles C4'-P-C4' energy: -150.981 flat angles P-C4'-P energy: -96.543 tors. eta vs tors. theta energy: -196.262 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2132.232622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.232622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.980049 (E_RNA) where: Base-Base interactions energy: -1437.813 where: short stacking energy: -629.060 Base-Backbone interact. energy: -1.910 local terms energy: -695.257440 where: bonds (distance) C4'-P energy: -122.820 bonds (distance) P-C4' energy: -137.837 flat angles C4'-P-C4' energy: -151.124 flat angles P-C4'-P energy: -98.009 tors. eta vs tors. theta energy: -185.467 Dist. restrs. and SS energy: 2.747 (S_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: 223 Temperature: 1.050000 Total energy: -2093.751377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.175380 (E_RNA) where: Base-Base interactions energy: -1433.806 where: short stacking energy: -635.741 Base-Backbone interact. energy: -0.701 local terms energy: -672.668881 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -119.284 flat angles C4'-P-C4' energy: -143.073 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -192.006 Dist. restrs. and SS energy: 13.424 (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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2007.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.231137 (E_RNA) where: Base-Base interactions energy: -1363.229 where: short stacking energy: -568.620 Base-Backbone interact. energy: -1.511 local terms energy: -653.491167 where: bonds (distance) C4'-P energy: -132.895 bonds (distance) P-C4' energy: -108.200 flat angles C4'-P-C4' energy: -145.282 flat angles P-C4'-P energy: -98.633 tors. eta vs tors. theta energy: -168.481 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1869.530398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.530398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.681922 (E_RNA) where: Base-Base interactions energy: -1262.382 where: short stacking energy: -516.367 Base-Backbone interact. energy: -2.019 local terms energy: -608.281350 where: bonds (distance) C4'-P energy: -128.368 bonds (distance) P-C4' energy: -109.915 flat angles C4'-P-C4' energy: -117.908 flat angles P-C4'-P energy: -94.189 tors. eta vs tors. theta energy: -157.902 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. 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: -1744.380496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.380496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.394509 (E_RNA) where: Base-Base interactions energy: -1183.699 where: short stacking energy: -501.605 Base-Backbone interact. energy: 1.836 local terms energy: -567.532237 where: bonds (distance) C4'-P energy: -104.859 bonds (distance) P-C4' energy: -123.753 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -81.998 tors. eta vs tors. theta energy: -134.012 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1526.231228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.231228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.439886 (E_RNA) where: Base-Base interactions energy: -995.838 where: short stacking energy: -440.052 Base-Backbone interact. energy: 2.679 local terms energy: -545.281375 where: bonds (distance) C4'-P energy: -114.810 bonds (distance) P-C4' energy: -112.920 flat angles C4'-P-C4' energy: -139.517 flat angles P-C4'-P energy: -61.971 tors. eta vs tors. theta energy: -116.063 Dist. restrs. and SS energy: 12.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1291.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.680011 (E_RNA) where: Base-Base interactions energy: -825.448 where: short stacking energy: -362.886 Base-Backbone interact. energy: -0.704 local terms energy: -479.528370 where: bonds (distance) C4'-P energy: -99.940 bonds (distance) P-C4' energy: -128.317 flat angles C4'-P-C4' energy: -110.127 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: 14.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1108.211204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.211204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.562411 (E_RNA) where: Base-Base interactions energy: -697.712 where: short stacking energy: -310.275 Base-Backbone interact. energy: -0.317 local terms energy: -442.533642 where: bonds (distance) C4'-P energy: -114.243 bonds (distance) P-C4' energy: -111.367 flat angles C4'-P-C4' energy: -122.259 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 32.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2364.307204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.307204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.744085 (E_RNA) where: Base-Base interactions energy: -1582.662 where: short stacking energy: -713.729 Base-Backbone interact. energy: -1.549 local terms energy: -782.532961 where: bonds (distance) C4'-P energy: -141.995 bonds (distance) P-C4' energy: -144.480 flat angles C4'-P-C4' energy: -159.579 flat angles P-C4'-P energy: -109.242 tors. eta vs tors. theta energy: -227.237 Dist. restrs. and SS energy: 2.437 (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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2248.328137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.328137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.866295 (E_RNA) where: Base-Base interactions energy: -1512.992 where: short stacking energy: -642.375 Base-Backbone interact. energy: -1.166 local terms energy: -736.708294 where: bonds (distance) C4'-P energy: -136.060 bonds (distance) P-C4' energy: -134.311 flat angles C4'-P-C4' energy: -155.154 flat angles P-C4'-P energy: -108.803 tors. eta vs tors. theta energy: -202.380 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2171.938923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.938923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.910593 (E_RNA) where: Base-Base interactions energy: -1457.532 where: short stacking energy: -611.391 Base-Backbone interact. energy: -6.137 local terms energy: -710.242199 where: bonds (distance) C4'-P energy: -134.827 bonds (distance) P-C4' energy: -140.603 flat angles C4'-P-C4' energy: -155.771 flat angles P-C4'-P energy: -102.755 tors. eta vs tors. theta energy: -176.287 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2104.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.999379 (E_RNA) where: Base-Base interactions energy: -1428.390 where: short stacking energy: -593.509 Base-Backbone interact. energy: -0.459 local terms energy: -687.151131 where: bonds (distance) C4'-P energy: -123.837 bonds (distance) P-C4' energy: -131.723 flat angles C4'-P-C4' energy: -142.289 flat angles P-C4'-P energy: -95.964 tors. eta vs tors. theta energy: -193.339 Dist. restrs. and SS energy: 11.307 (S_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: -2012.497308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.497308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.925419 (E_RNA) where: Base-Base interactions energy: -1344.272 where: short stacking energy: -538.969 Base-Backbone interact. energy: 0.061 local terms energy: -682.714872 where: bonds (distance) C4'-P energy: -138.862 bonds (distance) P-C4' energy: -120.408 flat angles C4'-P-C4' energy: -148.826 flat angles P-C4'-P energy: -99.135 tors. eta vs tors. theta energy: -175.484 Dist. restrs. and SS energy: 14.428 (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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1855.935122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.935122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.306842 (E_RNA) where: Base-Base interactions energy: -1246.795 where: short stacking energy: -515.096 Base-Backbone interact. energy: -4.598 local terms energy: -605.914200 where: bonds (distance) C4'-P energy: -103.334 bonds (distance) P-C4' energy: -140.567 flat angles C4'-P-C4' energy: -137.103 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 1.372 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1742.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.883305 (E_RNA) where: Base-Base interactions energy: -1170.784 where: short stacking energy: -508.477 Base-Backbone interact. energy: -0.674 local terms energy: -574.425310 where: bonds (distance) C4'-P energy: -118.397 bonds (distance) P-C4' energy: -129.285 flat angles C4'-P-C4' energy: -123.332 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -135.886 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1502.438639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.438639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.570612 (E_RNA) where: Base-Base interactions energy: -1002.756 where: short stacking energy: -413.737 Base-Backbone interact. energy: -0.277 local terms energy: -507.538134 where: bonds (distance) C4'-P energy: -115.564 bonds (distance) P-C4' energy: -128.269 flat angles C4'-P-C4' energy: -99.881 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -100.095 Dist. restrs. and SS energy: 8.132 (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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1317.853243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.853243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.483257 (E_RNA) where: Base-Base interactions energy: -828.540 where: short stacking energy: -324.332 Base-Backbone interact. energy: -1.673 local terms energy: -500.270646 where: bonds (distance) C4'-P energy: -131.870 bonds (distance) P-C4' energy: -118.381 flat angles C4'-P-C4' energy: -118.755 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1096.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.534143 (E_RNA) where: Base-Base interactions energy: -688.566 where: short stacking energy: -286.228 Base-Backbone interact. energy: 4.752 local terms energy: -433.720764 where: bonds (distance) C4'-P energy: -112.222 bonds (distance) P-C4' energy: -103.200 flat angles C4'-P-C4' energy: -101.960 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 20.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2345.767556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.767556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.094901 (E_RNA) where: Base-Base interactions energy: -1598.537 where: short stacking energy: -717.141 Base-Backbone interact. energy: -2.120 local terms energy: -747.438093 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -152.624 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -94.427 tors. eta vs tors. theta energy: -222.584 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2263.604453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.618500 (E_RNA) where: Base-Base interactions energy: -1513.167 where: short stacking energy: -653.196 Base-Backbone interact. energy: -2.075 local terms energy: -750.376857 where: bonds (distance) C4'-P energy: -131.218 bonds (distance) P-C4' energy: -150.906 flat angles C4'-P-C4' energy: -165.810 flat angles P-C4'-P energy: -107.833 tors. eta vs tors. theta energy: -194.609 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2152.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.917141 (E_RNA) where: Base-Base interactions energy: -1440.424 where: short stacking energy: -627.544 Base-Backbone interact. energy: 0.083 local terms energy: -713.575671 where: bonds (distance) C4'-P energy: -136.570 bonds (distance) P-C4' energy: -132.769 flat angles C4'-P-C4' energy: -154.514 flat angles P-C4'-P energy: -98.933 tors. eta vs tors. theta energy: -190.791 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2098.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.585248 (E_RNA) where: Base-Base interactions energy: -1439.768 where: short stacking energy: -615.380 Base-Backbone interact. energy: -2.798 local terms energy: -671.019414 where: bonds (distance) C4'-P energy: -98.401 bonds (distance) P-C4' energy: -124.659 flat angles C4'-P-C4' energy: -159.974 flat angles P-C4'-P energy: -95.068 tors. eta vs tors. theta energy: -192.918 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1977.807478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.807478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.286334 (E_RNA) where: Base-Base interactions energy: -1339.737 where: short stacking energy: -591.865 Base-Backbone interact. energy: 3.701 local terms energy: -653.250593 where: bonds (distance) C4'-P energy: -102.947 bonds (distance) P-C4' energy: -131.609 flat angles C4'-P-C4' energy: -147.193 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -188.340 Dist. restrs. and SS energy: 11.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1864.296480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.296480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.662510 (E_RNA) where: Base-Base interactions energy: -1272.788 where: short stacking energy: -545.851 Base-Backbone interact. energy: -2.969 local terms energy: -590.905360 where: bonds (distance) C4'-P energy: -109.727 bonds (distance) P-C4' energy: -108.707 flat angles C4'-P-C4' energy: -135.253 flat angles P-C4'-P energy: -75.201 tors. eta vs tors. theta energy: -162.019 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1701.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.622010 (E_RNA) where: Base-Base interactions energy: -1133.480 where: short stacking energy: -506.097 Base-Backbone interact. energy: -3.272 local terms energy: -570.869639 where: bonds (distance) C4'-P energy: -104.648 bonds (distance) P-C4' energy: -117.697 flat angles C4'-P-C4' energy: -126.565 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -141.797 Dist. restrs. and SS energy: 5.895 (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: 225 Temperature: 1.250000 Total energy: -1481.668787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.668787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.453035 (E_RNA) where: Base-Base interactions energy: -964.215 where: short stacking energy: -410.253 Base-Backbone interact. energy: -3.297 local terms energy: -527.940828 where: bonds (distance) C4'-P energy: -123.283 bonds (distance) P-C4' energy: -127.358 flat angles C4'-P-C4' energy: -118.377 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: 13.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1389.427976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.427976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.997131 (E_RNA) where: Base-Base interactions energy: -931.810 where: short stacking energy: -377.777 Base-Backbone interact. energy: 2.131 local terms energy: -469.318474 where: bonds (distance) C4'-P energy: -91.674 bonds (distance) P-C4' energy: -101.878 flat angles C4'-P-C4' energy: -121.184 flat angles P-C4'-P energy: -57.506 tors. eta vs tors. theta energy: -97.077 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1138.606882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.606882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.497898 (E_RNA) where: Base-Base interactions energy: -742.945 where: short stacking energy: -305.942 Base-Backbone interact. energy: -2.582 local terms energy: -413.970795 where: bonds (distance) C4'-P energy: -103.576 bonds (distance) P-C4' energy: -111.278 flat angles C4'-P-C4' energy: -95.546 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: 20.891 (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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2326.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.747674 (E_RNA) where: Base-Base interactions energy: -1554.907 where: short stacking energy: -674.831 Base-Backbone interact. energy: -0.862 local terms energy: -771.978155 where: bonds (distance) C4'-P energy: -147.977 bonds (distance) P-C4' energy: -139.365 flat angles C4'-P-C4' energy: -156.382 flat angles P-C4'-P energy: -104.193 tors. eta vs tors. theta energy: -224.061 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2219.966016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.966016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.168396 (E_RNA) where: Base-Base interactions energy: -1511.160 where: short stacking energy: -611.552 Base-Backbone interact. energy: -3.066 local terms energy: -707.941520 where: bonds (distance) C4'-P energy: -126.758 bonds (distance) P-C4' energy: -136.013 flat angles C4'-P-C4' energy: -141.889 flat angles P-C4'-P energy: -105.573 tors. eta vs tors. theta energy: -197.709 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2150.319077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.319077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.362191 (E_RNA) where: Base-Base interactions energy: -1435.273 where: short stacking energy: -603.599 Base-Backbone interact. energy: -3.184 local terms energy: -712.905196 where: bonds (distance) C4'-P energy: -131.987 bonds (distance) P-C4' energy: -134.454 flat angles C4'-P-C4' energy: -149.596 flat angles P-C4'-P energy: -115.746 tors. eta vs tors. theta energy: -181.121 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2049.055230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.055230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.681838 (E_RNA) where: Base-Base interactions energy: -1359.779 where: short stacking energy: -587.787 Base-Backbone interact. energy: -4.943 local terms energy: -691.959733 where: bonds (distance) C4'-P energy: -128.019 bonds (distance) P-C4' energy: -126.803 flat angles C4'-P-C4' energy: -159.578 flat angles P-C4'-P energy: -95.527 tors. eta vs tors. theta energy: -182.032 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1960.641633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.641633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.230558 (E_RNA) where: Base-Base interactions energy: -1331.742 where: short stacking energy: -567.454 Base-Backbone interact. energy: -2.398 local terms energy: -641.090417 where: bonds (distance) C4'-P energy: -121.425 bonds (distance) P-C4' energy: -113.097 flat angles C4'-P-C4' energy: -142.568 flat angles P-C4'-P energy: -92.896 tors. eta vs tors. theta energy: -171.105 Dist. restrs. and SS energy: 14.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1881.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.692682 (E_RNA) where: Base-Base interactions energy: -1253.092 where: short stacking energy: -544.625 Base-Backbone interact. energy: -3.163 local terms energy: -626.436826 where: bonds (distance) C4'-P energy: -130.332 bonds (distance) P-C4' energy: -122.571 flat angles C4'-P-C4' energy: -132.027 flat angles P-C4'-P energy: -84.169 tors. eta vs tors. theta energy: -157.337 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1717.230853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.230853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.797303 (E_RNA) where: Base-Base interactions energy: -1117.359 where: short stacking energy: -497.765 Base-Backbone interact. energy: -3.851 local terms energy: -600.587660 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -117.807 flat angles C4'-P-C4' energy: -132.068 flat angles P-C4'-P energy: -87.752 tors. eta vs tors. theta energy: -149.579 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1539.731192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.731192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.373275 (E_RNA) where: Base-Base interactions energy: -1007.295 where: short stacking energy: -424.989 Base-Backbone interact. energy: -3.748 local terms energy: -541.329643 where: bonds (distance) C4'-P energy: -114.140 bonds (distance) P-C4' energy: -133.546 flat angles C4'-P-C4' energy: -122.647 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -102.338 Dist. restrs. and SS energy: 12.642 (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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1348.291767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.291767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.439948 (E_RNA) where: Base-Base interactions energy: -841.934 where: short stacking energy: -365.300 Base-Backbone interact. energy: 4.584 local terms energy: -527.090247 where: bonds (distance) C4'-P energy: -126.023 bonds (distance) P-C4' energy: -117.987 flat angles C4'-P-C4' energy: -117.309 flat angles P-C4'-P energy: -83.060 tors. eta vs tors. theta energy: -82.711 Dist. restrs. and SS energy: 16.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1108.363810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.363810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.136709 (E_RNA) where: Base-Base interactions energy: -696.270 where: short stacking energy: -311.162 Base-Backbone interact. energy: 3.209 local terms energy: -431.075479 where: bonds (distance) C4'-P energy: -102.589 bonds (distance) P-C4' energy: -103.372 flat angles C4'-P-C4' energy: -106.262 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 15.773 (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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2329.039904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.039904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.254623 (E_RNA) where: Base-Base interactions energy: -1548.767 where: short stacking energy: -686.783 Base-Backbone interact. energy: -4.201 local terms energy: -777.286710 where: bonds (distance) C4'-P energy: -136.830 bonds (distance) P-C4' energy: -146.425 flat angles C4'-P-C4' energy: -155.341 flat angles P-C4'-P energy: -123.178 tors. eta vs tors. theta energy: -215.513 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2272.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.021824 (E_RNA) where: Base-Base interactions energy: -1534.556 where: short stacking energy: -642.150 Base-Backbone interact. energy: -4.609 local terms energy: -735.856793 where: bonds (distance) C4'-P energy: -128.712 bonds (distance) P-C4' energy: -148.820 flat angles C4'-P-C4' energy: -153.681 flat angles P-C4'-P energy: -110.247 tors. eta vs tors. theta energy: -194.396 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2110.271145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.271145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.070509 (E_RNA) where: Base-Base interactions energy: -1406.758 where: short stacking energy: -612.707 Base-Backbone interact. energy: 2.907 local terms energy: -707.220047 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -134.275 flat angles C4'-P-C4' energy: -156.181 flat angles P-C4'-P energy: -104.769 tors. eta vs tors. theta energy: -183.578 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2059.558222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.558222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.208573 (E_RNA) where: Base-Base interactions energy: -1390.173 where: short stacking energy: -603.155 Base-Backbone interact. energy: -2.256 local terms energy: -674.779041 where: bonds (distance) C4'-P energy: -124.494 bonds (distance) P-C4' energy: -124.899 flat angles C4'-P-C4' energy: -153.949 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -189.698 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1936.006712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.006712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.671418 (E_RNA) where: Base-Base interactions energy: -1320.039 where: short stacking energy: -552.874 Base-Backbone interact. energy: -1.220 local terms energy: -629.412845 where: bonds (distance) C4'-P energy: -104.507 bonds (distance) P-C4' energy: -137.322 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -88.099 tors. eta vs tors. theta energy: -156.132 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1916.106099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.106099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.453455 (E_RNA) where: Base-Base interactions energy: -1316.224 where: short stacking energy: -518.768 Base-Backbone interact. energy: 4.156 local terms energy: -605.385967 where: bonds (distance) C4'-P energy: -103.282 bonds (distance) P-C4' energy: -143.947 flat angles C4'-P-C4' energy: -129.674 flat angles P-C4'-P energy: -85.534 tors. eta vs tors. theta energy: -142.949 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1680.377806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.377806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.917689 (E_RNA) where: Base-Base interactions energy: -1103.447 where: short stacking energy: -481.087 Base-Backbone interact. energy: -5.009 local terms energy: -574.461654 where: bonds (distance) C4'-P energy: -116.868 bonds (distance) P-C4' energy: -107.863 flat angles C4'-P-C4' energy: -141.938 flat angles P-C4'-P energy: -89.007 tors. eta vs tors. theta energy: -118.785 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1494.874142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.874142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.718147 (E_RNA) where: Base-Base interactions energy: -974.140 where: short stacking energy: -420.947 Base-Backbone interact. energy: 4.060 local terms energy: -534.637555 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -122.190 flat angles C4'-P-C4' energy: -117.259 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -107.837 Dist. restrs. and SS energy: 9.844 (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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1350.284634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.463383 (E_RNA) where: Base-Base interactions energy: -872.062 where: short stacking energy: -368.163 Base-Backbone interact. energy: -0.371 local terms energy: -495.029683 where: bonds (distance) C4'-P energy: -108.694 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -105.468 flat angles P-C4'-P energy: -82.094 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 17.179 (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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1054.974966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.974966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.687370 (E_RNA) where: Base-Base interactions energy: -665.198 where: short stacking energy: -290.854 Base-Backbone interact. energy: 0.537 local terms energy: -421.026871 where: bonds (distance) C4'-P energy: -108.559 bonds (distance) P-C4' energy: -103.946 flat angles C4'-P-C4' energy: -101.137 flat angles P-C4'-P energy: -65.079 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 30.712 (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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2383.310161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.310161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.480968 (E_RNA) where: Base-Base interactions energy: -1604.684 where: short stacking energy: -696.977 Base-Backbone interact. energy: 2.958 local terms energy: -782.755051 where: bonds (distance) C4'-P energy: -141.543 bonds (distance) P-C4' energy: -150.036 flat angles C4'-P-C4' energy: -166.250 flat angles P-C4'-P energy: -103.970 tors. eta vs tors. theta energy: -220.956 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2250.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.028906 (E_RNA) where: Base-Base interactions energy: -1531.776 where: short stacking energy: -656.776 Base-Backbone interact. energy: -3.984 local terms energy: -716.269830 where: bonds (distance) C4'-P energy: -122.724 bonds (distance) P-C4' energy: -126.581 flat angles C4'-P-C4' energy: -162.002 flat angles P-C4'-P energy: -108.695 tors. eta vs tors. theta energy: -196.267 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2120.366381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.366381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.103022 (E_RNA) where: Base-Base interactions energy: -1420.143 where: short stacking energy: -621.366 Base-Backbone interact. energy: -2.279 local terms energy: -700.681319 where: bonds (distance) C4'-P energy: -130.318 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -148.823 flat angles P-C4'-P energy: -102.161 tors. eta vs tors. theta energy: -194.544 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2122.533326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.533326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.011422 (E_RNA) where: Base-Base interactions energy: -1433.372 where: short stacking energy: -599.808 Base-Backbone interact. energy: -2.666 local terms energy: -695.973129 where: bonds (distance) C4'-P energy: -124.699 bonds (distance) P-C4' energy: -120.633 flat angles C4'-P-C4' energy: -157.477 flat angles P-C4'-P energy: -108.858 tors. eta vs tors. theta energy: -184.306 Dist. restrs. and SS energy: 9.478 (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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1981.775124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.775124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.880951 (E_RNA) where: Base-Base interactions energy: -1337.499 where: short stacking energy: -556.317 Base-Backbone interact. energy: -3.387 local terms energy: -643.994522 where: bonds (distance) C4'-P energy: -134.910 bonds (distance) P-C4' energy: -113.468 flat angles C4'-P-C4' energy: -151.985 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -159.684 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1920.929907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.651524 (E_RNA) where: Base-Base interactions energy: -1329.886 where: short stacking energy: -531.200 Base-Backbone interact. energy: -1.474 local terms energy: -591.291805 where: bonds (distance) C4'-P energy: -91.012 bonds (distance) P-C4' energy: -115.135 flat angles C4'-P-C4' energy: -138.250 flat angles P-C4'-P energy: -89.936 tors. eta vs tors. theta energy: -156.959 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1692.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.759946 (E_RNA) where: Base-Base interactions energy: -1106.187 where: short stacking energy: -459.212 Base-Backbone interact. energy: -1.191 local terms energy: -588.382274 where: bonds (distance) C4'-P energy: -118.118 bonds (distance) P-C4' energy: -108.464 flat angles C4'-P-C4' energy: -137.631 flat angles P-C4'-P energy: -92.549 tors. eta vs tors. theta energy: -131.620 Dist. restrs. and SS energy: 3.546 (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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1449.362496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.362496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.053560 (E_RNA) where: Base-Base interactions energy: -917.359 where: short stacking energy: -442.808 Base-Backbone interact. energy: 1.948 local terms energy: -542.642385 where: bonds (distance) C4'-P energy: -116.873 bonds (distance) P-C4' energy: -109.062 flat angles C4'-P-C4' energy: -125.803 flat angles P-C4'-P energy: -77.153 tors. eta vs tors. theta energy: -113.751 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1374.527589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.527589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.136726 (E_RNA) where: Base-Base interactions energy: -929.361 where: short stacking energy: -393.974 Base-Backbone interact. energy: -1.183 local terms energy: -461.592608 where: bonds (distance) C4'-P energy: -102.127 bonds (distance) P-C4' energy: -96.289 flat angles C4'-P-C4' energy: -123.130 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1100.417690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.417690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.444086 (E_RNA) where: Base-Base interactions energy: -667.744 where: short stacking energy: -279.098 Base-Backbone interact. energy: 0.516 local terms energy: -466.216043 where: bonds (distance) C4'-P energy: -128.597 bonds (distance) P-C4' energy: -125.993 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -63.323 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 33.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2367.925153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.925153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.180826 (E_RNA) where: Base-Base interactions energy: -1618.103 where: short stacking energy: -699.175 Base-Backbone interact. energy: 0.054 local terms energy: -751.132749 where: bonds (distance) C4'-P energy: -139.584 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -160.278 flat angles P-C4'-P energy: -110.698 tors. eta vs tors. theta energy: -213.411 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2246.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.350712 (E_RNA) where: Base-Base interactions energy: -1516.471 where: short stacking energy: -642.902 Base-Backbone interact. energy: -4.816 local terms energy: -728.063307 where: bonds (distance) C4'-P energy: -125.127 bonds (distance) P-C4' energy: -137.522 flat angles C4'-P-C4' energy: -160.978 flat angles P-C4'-P energy: -109.933 tors. eta vs tors. theta energy: -194.504 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2143.906905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.906905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.075817 (E_RNA) where: Base-Base interactions energy: -1444.878 where: short stacking energy: -619.457 Base-Backbone interact. energy: -4.839 local terms energy: -695.358302 where: bonds (distance) C4'-P energy: -123.807 bonds (distance) P-C4' energy: -130.100 flat angles C4'-P-C4' energy: -159.835 flat angles P-C4'-P energy: -105.187 tors. eta vs tors. theta energy: -176.429 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2049.622521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.622521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.424531 (E_RNA) where: Base-Base interactions energy: -1392.271 where: short stacking energy: -589.371 Base-Backbone interact. energy: -2.960 local terms energy: -666.193393 where: bonds (distance) C4'-P energy: -121.842 bonds (distance) P-C4' energy: -130.407 flat angles C4'-P-C4' energy: -139.441 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -181.163 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1936.812459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.812459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.322124 (E_RNA) where: Base-Base interactions energy: -1309.533 where: short stacking energy: -541.343 Base-Backbone interact. energy: 3.121 local terms energy: -634.910375 where: bonds (distance) C4'-P energy: -117.127 bonds (distance) P-C4' energy: -133.497 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -88.353 tors. eta vs tors. theta energy: -152.948 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1899.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.211125 (E_RNA) where: Base-Base interactions energy: -1274.851 where: short stacking energy: -535.634 Base-Backbone interact. energy: -4.478 local terms energy: -621.882177 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -122.657 flat angles C4'-P-C4' energy: -135.842 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -154.569 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1694.361510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.361510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.033275 (E_RNA) where: Base-Base interactions energy: -1146.310 where: short stacking energy: -501.339 Base-Backbone interact. energy: -0.454 local terms energy: -554.269247 where: bonds (distance) C4'-P energy: -112.714 bonds (distance) P-C4' energy: -130.585 flat angles C4'-P-C4' energy: -118.278 flat angles P-C4'-P energy: -52.151 tors. eta vs tors. theta energy: -140.542 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1521.874274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.874274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.777809 (E_RNA) where: Base-Base interactions energy: -997.179 where: short stacking energy: -454.643 Base-Backbone interact. energy: -0.584 local terms energy: -530.014381 where: bonds (distance) C4'-P energy: -114.905 bonds (distance) P-C4' energy: -107.202 flat angles C4'-P-C4' energy: -122.145 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -122.274 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1335.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.326274 (E_RNA) where: Base-Base interactions energy: -870.705 where: short stacking energy: -360.443 Base-Backbone interact. energy: 7.011 local terms energy: -481.632042 where: bonds (distance) C4'-P energy: -104.963 bonds (distance) P-C4' energy: -120.609 flat angles C4'-P-C4' energy: -114.876 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: 9.616 (S_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: 229 Temperature: 1.350000 Total energy: -1078.652783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.652783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.755718 (E_RNA) where: Base-Base interactions energy: -665.367 where: short stacking energy: -292.922 Base-Backbone interact. energy: -1.644 local terms energy: -426.744169 where: bonds (distance) C4'-P energy: -108.961 bonds (distance) P-C4' energy: -120.564 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 15.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2388.375939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.375939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.744492 (E_RNA) where: Base-Base interactions energy: -1628.869 where: short stacking energy: -714.081 Base-Backbone interact. energy: -3.291 local terms energy: -758.584033 where: bonds (distance) C4'-P energy: -140.084 bonds (distance) P-C4' energy: -137.431 flat angles C4'-P-C4' energy: -163.335 flat angles P-C4'-P energy: -95.966 tors. eta vs tors. theta energy: -221.768 Dist. restrs. and SS energy: 2.369 (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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2250.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.074507 (E_RNA) where: Base-Base interactions energy: -1511.775 where: short stacking energy: -663.422 Base-Backbone interact. energy: -4.641 local terms energy: -736.658353 where: bonds (distance) C4'-P energy: -144.082 bonds (distance) P-C4' energy: -121.538 flat angles C4'-P-C4' energy: -156.034 flat angles P-C4'-P energy: -109.184 tors. eta vs tors. theta energy: -205.821 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2110.543057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.543057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.893006 (E_RNA) where: Base-Base interactions energy: -1426.773 where: short stacking energy: -615.182 Base-Backbone interact. energy: 1.430 local terms energy: -686.549547 where: bonds (distance) C4'-P energy: -122.448 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -143.820 flat angles P-C4'-P energy: -107.642 tors. eta vs tors. theta energy: -178.705 Dist. restrs. and SS energy: 1.350 (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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2093.070846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.070846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.975970 (E_RNA) where: Base-Base interactions energy: -1416.062 where: short stacking energy: -621.050 Base-Backbone interact. energy: -3.728 local terms energy: -682.186535 where: bonds (distance) C4'-P energy: -130.981 bonds (distance) P-C4' energy: -123.718 flat angles C4'-P-C4' energy: -153.545 flat angles P-C4'-P energy: -86.952 tors. eta vs tors. theta energy: -186.990 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1944.670103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.670103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.488990 (E_RNA) where: Base-Base interactions energy: -1319.478 where: short stacking energy: -543.822 Base-Backbone interact. energy: -0.934 local terms energy: -627.077093 where: bonds (distance) C4'-P energy: -105.288 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -132.797 flat angles P-C4'-P energy: -95.852 tors. eta vs tors. theta energy: -167.688 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1876.066508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.066508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.775327 (E_RNA) where: Base-Base interactions energy: -1258.242 where: short stacking energy: -498.400 Base-Backbone interact. energy: -3.140 local terms energy: -618.393004 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -129.740 flat angles C4'-P-C4' energy: -128.548 flat angles P-C4'-P energy: -96.744 tors. eta vs tors. theta energy: -160.331 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1694.924925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.924925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.088121 (E_RNA) where: Base-Base interactions energy: -1124.982 where: short stacking energy: -501.810 Base-Backbone interact. energy: 2.166 local terms energy: -577.271960 where: bonds (distance) C4'-P energy: -116.398 bonds (distance) P-C4' energy: -114.551 flat angles C4'-P-C4' energy: -133.907 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -147.847 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1462.376583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.376583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.721856 (E_RNA) where: Base-Base interactions energy: -941.156 where: short stacking energy: -410.300 Base-Backbone interact. energy: 2.602 local terms energy: -530.167137 where: bonds (distance) C4'-P energy: -115.269 bonds (distance) P-C4' energy: -109.818 flat angles C4'-P-C4' energy: -126.711 flat angles P-C4'-P energy: -78.739 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1392.300168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.300168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.133695 (E_RNA) where: Base-Base interactions energy: -886.126 where: short stacking energy: -396.922 Base-Backbone interact. energy: -4.042 local terms energy: -511.966043 where: bonds (distance) C4'-P energy: -104.484 bonds (distance) P-C4' energy: -120.100 flat angles C4'-P-C4' energy: -129.419 flat angles P-C4'-P energy: -64.852 tors. eta vs tors. theta energy: -93.111 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1112.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.724169 (E_RNA) where: Base-Base interactions energy: -690.301 where: short stacking energy: -285.729 Base-Backbone interact. energy: -3.119 local terms energy: -437.303804 where: bonds (distance) C4'-P energy: -133.292 bonds (distance) P-C4' energy: -106.260 flat angles C4'-P-C4' energy: -99.340 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 17.742 (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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2405.656360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.656360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.059823 (E_RNA) where: Base-Base interactions energy: -1618.548 where: short stacking energy: -719.651 Base-Backbone interact. energy: -0.349 local terms energy: -788.162794 where: bonds (distance) C4'-P energy: -135.429 bonds (distance) P-C4' energy: -154.660 flat angles C4'-P-C4' energy: -162.956 flat angles P-C4'-P energy: -106.863 tors. eta vs tors. theta energy: -228.255 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2268.797084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.797084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.241269 (E_RNA) where: Base-Base interactions energy: -1541.073 where: short stacking energy: -660.349 Base-Backbone interact. energy: -2.489 local terms energy: -728.679787 where: bonds (distance) C4'-P energy: -138.762 bonds (distance) P-C4' energy: -134.122 flat angles C4'-P-C4' energy: -157.364 flat angles P-C4'-P energy: -99.223 tors. eta vs tors. theta energy: -199.208 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2130.505229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.505229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.126648 (E_RNA) where: Base-Base interactions energy: -1412.799 where: short stacking energy: -610.262 Base-Backbone interact. energy: -5.014 local terms energy: -714.313808 where: bonds (distance) C4'-P energy: -142.435 bonds (distance) P-C4' energy: -136.232 flat angles C4'-P-C4' energy: -156.705 flat angles P-C4'-P energy: -95.229 tors. eta vs tors. theta energy: -183.713 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2109.369468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.369468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.592001 (E_RNA) where: Base-Base interactions energy: -1433.504 where: short stacking energy: -607.753 Base-Backbone interact. energy: -3.297 local terms energy: -682.790161 where: bonds (distance) C4'-P energy: -108.106 bonds (distance) P-C4' energy: -127.056 flat angles C4'-P-C4' energy: -158.561 flat angles P-C4'-P energy: -99.584 tors. eta vs tors. theta energy: -189.483 Dist. restrs. and SS energy: 10.223 (S_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: 231 Temperature: 1.100000 Total energy: -1953.626356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.626356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.364564 (E_RNA) where: Base-Base interactions energy: -1338.644 where: short stacking energy: -562.925 Base-Backbone interact. energy: -0.064 local terms energy: -616.656944 where: bonds (distance) C4'-P energy: -117.691 bonds (distance) P-C4' energy: -120.004 flat angles C4'-P-C4' energy: -144.967 flat angles P-C4'-P energy: -93.021 tors. eta vs tors. theta energy: -140.974 Dist. restrs. and SS energy: 1.738 (S_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: 231 Temperature: 1.150000 Total energy: -1887.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.336061 (E_RNA) where: Base-Base interactions energy: -1256.504 where: short stacking energy: -549.211 Base-Backbone interact. energy: -1.941 local terms energy: -631.891297 where: bonds (distance) C4'-P energy: -119.889 bonds (distance) P-C4' energy: -138.430 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -87.862 tors. eta vs tors. theta energy: -157.195 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1683.920829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.920829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.637116 (E_RNA) where: Base-Base interactions energy: -1135.884 where: short stacking energy: -492.846 Base-Backbone interact. energy: 2.453 local terms energy: -553.205855 where: bonds (distance) C4'-P energy: -125.482 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -110.594 flat angles P-C4'-P energy: -80.206 tors. eta vs tors. theta energy: -124.796 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1430.789934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.789934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.405966 (E_RNA) where: Base-Base interactions energy: -934.744 where: short stacking energy: -393.323 Base-Backbone interact. energy: 5.604 local terms energy: -511.266320 where: bonds (distance) C4'-P energy: -100.914 bonds (distance) P-C4' energy: -121.281 flat angles C4'-P-C4' energy: -122.885 flat angles P-C4'-P energy: -76.068 tors. eta vs tors. theta energy: -90.119 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1380.961570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.961570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.805957 (E_RNA) where: Base-Base interactions energy: -843.728 where: short stacking energy: -355.946 Base-Backbone interact. energy: -1.771 local terms energy: -546.306560 where: bonds (distance) C4'-P energy: -127.186 bonds (distance) P-C4' energy: -126.738 flat angles C4'-P-C4' energy: -119.197 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1092.187774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.187774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.069199 (E_RNA) where: Base-Base interactions energy: -688.657 where: short stacking energy: -289.476 Base-Backbone interact. energy: 1.656 local terms energy: -424.067925 where: bonds (distance) C4'-P energy: -84.203 bonds (distance) P-C4' energy: -121.380 flat angles C4'-P-C4' energy: -112.255 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 18.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2367.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.124146 (E_RNA) where: Base-Base interactions energy: -1630.153 where: short stacking energy: -706.900 Base-Backbone interact. energy: -0.298 local terms energy: -738.673248 where: bonds (distance) C4'-P energy: -132.833 bonds (distance) P-C4' energy: -126.888 flat angles C4'-P-C4' energy: -149.195 flat angles P-C4'-P energy: -109.811 tors. eta vs tors. theta energy: -219.946 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2267.586329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.586329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.783739 (E_RNA) where: Base-Base interactions energy: -1534.469 where: short stacking energy: -658.344 Base-Backbone interact. energy: -1.566 local terms energy: -733.748833 where: bonds (distance) C4'-P energy: -149.510 bonds (distance) P-C4' energy: -134.834 flat angles C4'-P-C4' energy: -147.853 flat angles P-C4'-P energy: -102.901 tors. eta vs tors. theta energy: -198.651 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2176.179124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.179124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.874868 (E_RNA) where: Base-Base interactions energy: -1472.493 where: short stacking energy: -634.819 Base-Backbone interact. energy: -3.797 local terms energy: -710.584859 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -131.599 flat angles C4'-P-C4' energy: -165.209 flat angles P-C4'-P energy: -106.776 tors. eta vs tors. theta energy: -204.821 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2054.919998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.919998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.436939 (E_RNA) where: Base-Base interactions energy: -1404.850 where: short stacking energy: -607.057 Base-Backbone interact. energy: 0.346 local terms energy: -652.933024 where: bonds (distance) C4'-P energy: -120.827 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -141.077 flat angles P-C4'-P energy: -84.576 tors. eta vs tors. theta energy: -178.447 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1980.131238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.131238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.442360 (E_RNA) where: Base-Base interactions energy: -1345.922 where: short stacking energy: -566.736 Base-Backbone interact. energy: -2.807 local terms energy: -632.713988 where: bonds (distance) C4'-P energy: -112.264 bonds (distance) P-C4' energy: -112.697 flat angles C4'-P-C4' energy: -141.009 flat angles P-C4'-P energy: -104.638 tors. eta vs tors. theta energy: -162.106 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1914.885337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.885337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.162173 (E_RNA) where: Base-Base interactions energy: -1265.737 where: short stacking energy: -557.548 Base-Backbone interact. energy: -4.984 local terms energy: -647.441113 where: bonds (distance) C4'-P energy: -129.067 bonds (distance) P-C4' energy: -138.161 flat angles C4'-P-C4' energy: -142.647 flat angles P-C4'-P energy: -85.401 tors. eta vs tors. theta energy: -152.166 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1717.421944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.421944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.003189 (E_RNA) where: Base-Base interactions energy: -1110.418 where: short stacking energy: -506.446 Base-Backbone interact. energy: -2.423 local terms energy: -606.162534 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -124.887 flat angles C4'-P-C4' energy: -142.374 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -142.710 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1397.316795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.316795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.071005 (E_RNA) where: Base-Base interactions energy: -893.211 where: short stacking energy: -390.796 Base-Backbone interact. energy: -5.557 local terms energy: -508.302296 where: bonds (distance) C4'-P energy: -104.151 bonds (distance) P-C4' energy: -133.044 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -75.832 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1395.275419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.275419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.222961 (E_RNA) where: Base-Base interactions energy: -926.972 where: short stacking energy: -411.809 Base-Backbone interact. energy: -1.495 local terms energy: -482.755694 where: bonds (distance) C4'-P energy: -89.183 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -122.676 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -107.886 Dist. restrs. and SS energy: 15.948 (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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1121.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.577109 (E_RNA) where: Base-Base interactions energy: -739.735 where: short stacking energy: -305.777 Base-Backbone interact. energy: 0.793 local terms energy: -403.635453 where: bonds (distance) C4'-P energy: -106.994 bonds (distance) P-C4' energy: -104.760 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 21.085 (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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2373.829238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.829238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.705822 (E_RNA) where: Base-Base interactions energy: -1607.424 where: short stacking energy: -714.972 Base-Backbone interact. energy: -0.551 local terms energy: -767.730468 where: bonds (distance) C4'-P energy: -141.272 bonds (distance) P-C4' energy: -138.855 flat angles C4'-P-C4' energy: -159.538 flat angles P-C4'-P energy: -111.910 tors. eta vs tors. theta energy: -216.156 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2235.990704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.990704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.735177 (E_RNA) where: Base-Base interactions energy: -1523.061 where: short stacking energy: -643.246 Base-Backbone interact. energy: -5.929 local terms energy: -709.745504 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -137.146 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -99.908 tors. eta vs tors. theta energy: -200.047 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2127.990180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.990180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.594492 (E_RNA) where: Base-Base interactions energy: -1450.408 where: short stacking energy: -640.296 Base-Backbone interact. energy: -0.264 local terms energy: -688.922849 where: bonds (distance) C4'-P energy: -138.527 bonds (distance) P-C4' energy: -127.310 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -93.676 tors. eta vs tors. theta energy: -191.627 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2056.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.467744 (E_RNA) where: Base-Base interactions energy: -1390.830 where: short stacking energy: -605.899 Base-Backbone interact. energy: 9.323 local terms energy: -678.960399 where: bonds (distance) C4'-P energy: -110.982 bonds (distance) P-C4' energy: -141.744 flat angles C4'-P-C4' energy: -150.057 flat angles P-C4'-P energy: -98.171 tors. eta vs tors. theta energy: -178.007 Dist. restrs. and SS energy: 3.680 (S_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: 233 Temperature: 1.100000 Total energy: -2004.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.304753 (E_RNA) where: Base-Base interactions energy: -1309.408 where: short stacking energy: -559.483 Base-Backbone interact. energy: -2.643 local terms energy: -694.254125 where: bonds (distance) C4'-P energy: -123.788 bonds (distance) P-C4' energy: -138.136 flat angles C4'-P-C4' energy: -142.026 flat angles P-C4'-P energy: -113.476 tors. eta vs tors. theta energy: -176.828 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1932.495183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.495183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.337169 (E_RNA) where: Base-Base interactions energy: -1305.194 where: short stacking energy: -573.604 Base-Backbone interact. energy: -2.231 local terms energy: -627.912695 where: bonds (distance) C4'-P energy: -105.419 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -136.098 flat angles P-C4'-P energy: -92.824 tors. eta vs tors. theta energy: -166.920 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1666.621978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.621978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.869560 (E_RNA) where: Base-Base interactions energy: -1112.278 where: short stacking energy: -501.171 Base-Backbone interact. energy: -3.916 local terms energy: -553.675667 where: bonds (distance) C4'-P energy: -111.093 bonds (distance) P-C4' energy: -100.681 flat angles C4'-P-C4' energy: -119.418 flat angles P-C4'-P energy: -83.207 tors. eta vs tors. theta energy: -139.276 Dist. restrs. and SS energy: 3.248 (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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1416.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.862749 (E_RNA) where: Base-Base interactions energy: -952.645 where: short stacking energy: -391.221 Base-Backbone interact. energy: -4.246 local terms energy: -466.971554 where: bonds (distance) C4'-P energy: -123.464 bonds (distance) P-C4' energy: -106.803 flat angles C4'-P-C4' energy: -106.676 flat angles P-C4'-P energy: -63.528 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1420.195617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.195617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.628158 (E_RNA) where: Base-Base interactions energy: -936.906 where: short stacking energy: -411.374 Base-Backbone interact. energy: -0.969 local terms energy: -499.754131 where: bonds (distance) C4'-P energy: -89.839 bonds (distance) P-C4' energy: -131.787 flat angles C4'-P-C4' energy: -117.796 flat angles P-C4'-P energy: -69.574 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 17.433 (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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1159.653331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.653331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.696932 (E_RNA) where: Base-Base interactions energy: -755.063 where: short stacking energy: -313.665 Base-Backbone interact. energy: 3.704 local terms energy: -429.338357 where: bonds (distance) C4'-P energy: -90.832 bonds (distance) P-C4' energy: -99.347 flat angles C4'-P-C4' energy: -109.980 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -58.524 Dist. restrs. and SS energy: 21.044 (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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2378.153689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.153689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.744813 (E_RNA) where: Base-Base interactions energy: -1627.461 where: short stacking energy: -717.419 Base-Backbone interact. energy: 2.489 local terms energy: -755.773511 where: bonds (distance) C4'-P energy: -128.131 bonds (distance) P-C4' energy: -146.478 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -96.357 tors. eta vs tors. theta energy: -225.543 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2245.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.742541 (E_RNA) where: Base-Base interactions energy: -1516.623 where: short stacking energy: -656.725 Base-Backbone interact. energy: -2.618 local terms energy: -729.500942 where: bonds (distance) C4'-P energy: -136.217 bonds (distance) P-C4' energy: -135.930 flat angles C4'-P-C4' energy: -155.438 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -200.073 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2230.213462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.213462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.537832 (E_RNA) where: Base-Base interactions energy: -1520.097 where: short stacking energy: -658.552 Base-Backbone interact. energy: -2.811 local terms energy: -709.629895 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -139.755 flat angles C4'-P-C4' energy: -149.232 flat angles P-C4'-P energy: -96.817 tors. eta vs tors. theta energy: -201.044 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2086.702786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.702786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.097621 (E_RNA) where: Base-Base interactions energy: -1427.777 where: short stacking energy: -644.276 Base-Backbone interact. energy: -4.929 local terms energy: -672.391277 where: bonds (distance) C4'-P energy: -118.808 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -97.978 tors. eta vs tors. theta energy: -187.774 Dist. restrs. and SS energy: 18.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1925.465160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.465160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.121784 (E_RNA) where: Base-Base interactions energy: -1307.846 where: short stacking energy: -540.260 Base-Backbone interact. energy: 5.090 local terms energy: -628.365948 where: bonds (distance) C4'-P energy: -124.120 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -136.080 flat angles P-C4'-P energy: -87.521 tors. eta vs tors. theta energy: -154.593 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1848.363104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.363104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.534445 (E_RNA) where: Base-Base interactions energy: -1242.927 where: short stacking energy: -536.803 Base-Backbone interact. energy: 3.247 local terms energy: -611.855001 where: bonds (distance) C4'-P energy: -131.537 bonds (distance) P-C4' energy: -122.589 flat angles C4'-P-C4' energy: -140.358 flat angles P-C4'-P energy: -78.309 tors. eta vs tors. theta energy: -139.063 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1673.111905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.111905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.120221 (E_RNA) where: Base-Base interactions energy: -1079.168 where: short stacking energy: -460.035 Base-Backbone interact. energy: -0.911 local terms energy: -597.041868 where: bonds (distance) C4'-P energy: -132.545 bonds (distance) P-C4' energy: -124.324 flat angles C4'-P-C4' energy: -125.665 flat angles P-C4'-P energy: -79.822 tors. eta vs tors. theta energy: -134.684 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1430.646838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.646838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.475504 (E_RNA) where: Base-Base interactions energy: -903.978 where: short stacking energy: -387.846 Base-Backbone interact. energy: -0.062 local terms energy: -537.435545 where: bonds (distance) C4'-P energy: -113.354 bonds (distance) P-C4' energy: -130.952 flat angles C4'-P-C4' energy: -121.890 flat angles P-C4'-P energy: -84.090 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 10.829 (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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1332.779217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.779217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.257563 (E_RNA) where: Base-Base interactions energy: -870.453 where: short stacking energy: -369.493 Base-Backbone interact. energy: 0.450 local terms energy: -476.254905 where: bonds (distance) C4'-P energy: -119.776 bonds (distance) P-C4' energy: -110.135 flat angles C4'-P-C4' energy: -112.467 flat angles P-C4'-P energy: -62.421 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1122.617887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.617887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.161957 (E_RNA) where: Base-Base interactions energy: -715.982 where: short stacking energy: -302.139 Base-Backbone interact. energy: -0.543 local terms energy: -429.636862 where: bonds (distance) C4'-P energy: -104.466 bonds (distance) P-C4' energy: -121.295 flat angles C4'-P-C4' energy: -102.909 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 23.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2383.341842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.341842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.573471 (E_RNA) where: Base-Base interactions energy: -1638.337 where: short stacking energy: -709.116 Base-Backbone interact. energy: -0.775 local terms energy: -746.461529 where: bonds (distance) C4'-P energy: -127.876 bonds (distance) P-C4' energy: -130.302 flat angles C4'-P-C4' energy: -162.906 flat angles P-C4'-P energy: -99.543 tors. eta vs tors. theta energy: -225.835 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2271.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.779288 (E_RNA) where: Base-Base interactions energy: -1550.500 where: short stacking energy: -674.371 Base-Backbone interact. energy: -4.891 local terms energy: -718.387727 where: bonds (distance) C4'-P energy: -134.687 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -159.359 flat angles P-C4'-P energy: -89.923 tors. eta vs tors. theta energy: -204.585 Dist. restrs. and SS energy: 1.787 (S_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: -2199.018252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.018252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.698179 (E_RNA) where: Base-Base interactions energy: -1471.638 where: short stacking energy: -636.855 Base-Backbone interact. energy: -0.686 local terms energy: -728.374226 where: bonds (distance) C4'-P energy: -135.019 bonds (distance) P-C4' energy: -148.340 flat angles C4'-P-C4' energy: -155.473 flat angles P-C4'-P energy: -99.744 tors. eta vs tors. theta energy: -189.797 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2135.289342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.001583 (E_RNA) where: Base-Base interactions energy: -1464.489 where: short stacking energy: -621.254 Base-Backbone interact. energy: -3.205 local terms energy: -683.307190 where: bonds (distance) C4'-P energy: -113.723 bonds (distance) P-C4' energy: -135.813 flat angles C4'-P-C4' energy: -152.515 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -184.517 Dist. restrs. and SS energy: 15.712 (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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1960.689613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.689613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.139613 (E_RNA) where: Base-Base interactions energy: -1320.526 where: short stacking energy: -557.030 Base-Backbone interact. energy: -2.223 local terms energy: -643.390527 where: bonds (distance) C4'-P energy: -119.887 bonds (distance) P-C4' energy: -114.692 flat angles C4'-P-C4' energy: -154.564 flat angles P-C4'-P energy: -88.259 tors. eta vs tors. theta energy: -165.989 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1833.001600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.001600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.650259 (E_RNA) where: Base-Base interactions energy: -1228.451 where: short stacking energy: -524.073 Base-Backbone interact. energy: -4.695 local terms energy: -603.503518 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -122.782 flat angles C4'-P-C4' energy: -147.263 flat angles P-C4'-P energy: -83.745 tors. eta vs tors. theta energy: -139.419 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1694.144892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.144892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.676584 (E_RNA) where: Base-Base interactions energy: -1094.600 where: short stacking energy: -458.396 Base-Backbone interact. energy: -3.674 local terms energy: -599.402640 where: bonds (distance) C4'-P energy: -120.674 bonds (distance) P-C4' energy: -126.599 flat angles C4'-P-C4' energy: -153.014 flat angles P-C4'-P energy: -75.501 tors. eta vs tors. theta energy: -123.614 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1514.351071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.351071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.249710 (E_RNA) where: Base-Base interactions energy: -954.040 where: short stacking energy: -424.044 Base-Backbone interact. energy: -4.012 local terms energy: -559.197685 where: bonds (distance) C4'-P energy: -110.138 bonds (distance) P-C4' energy: -126.281 flat angles C4'-P-C4' energy: -131.053 flat angles P-C4'-P energy: -78.527 tors. eta vs tors. theta energy: -113.199 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1377.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.640673 (E_RNA) where: Base-Base interactions energy: -911.744 where: short stacking energy: -386.600 Base-Backbone interact. energy: 3.343 local terms energy: -477.238843 where: bonds (distance) C4'-P energy: -109.940 bonds (distance) P-C4' energy: -123.707 flat angles C4'-P-C4' energy: -91.961 flat angles P-C4'-P energy: -75.351 tors. eta vs tors. theta energy: -76.279 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1157.675382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.675382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.649249 (E_RNA) where: Base-Base interactions energy: -729.536 where: short stacking energy: -291.286 Base-Backbone interact. energy: -0.110 local terms energy: -443.003719 where: bonds (distance) C4'-P energy: -97.574 bonds (distance) P-C4' energy: -112.207 flat angles C4'-P-C4' energy: -113.364 flat angles P-C4'-P energy: -69.061 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 14.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2396.115256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.115256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.842684 (E_RNA) where: Base-Base interactions energy: -1638.876 where: short stacking energy: -739.480 Base-Backbone interact. energy: -3.147 local terms energy: -755.819870 where: bonds (distance) C4'-P energy: -111.055 bonds (distance) P-C4' energy: -143.507 flat angles C4'-P-C4' energy: -166.503 flat angles P-C4'-P energy: -103.066 tors. eta vs tors. theta energy: -231.688 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2276.203002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.559113 (E_RNA) where: Base-Base interactions energy: -1541.450 where: short stacking energy: -639.656 Base-Backbone interact. energy: 0.581 local terms energy: -737.690088 where: bonds (distance) C4'-P energy: -128.211 bonds (distance) P-C4' energy: -149.519 flat angles C4'-P-C4' energy: -160.626 flat angles P-C4'-P energy: -104.572 tors. eta vs tors. theta energy: -194.762 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2161.312871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.312871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.914045 (E_RNA) where: Base-Base interactions energy: -1453.130 where: short stacking energy: -650.598 Base-Backbone interact. energy: -2.038 local terms energy: -708.746594 where: bonds (distance) C4'-P energy: -122.541 bonds (distance) P-C4' energy: -129.336 flat angles C4'-P-C4' energy: -151.031 flat angles P-C4'-P energy: -110.100 tors. eta vs tors. theta energy: -195.740 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2090.771249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.771249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.645738 (E_RNA) where: Base-Base interactions energy: -1430.061 where: short stacking energy: -634.644 Base-Backbone interact. energy: -5.555 local terms energy: -668.030107 where: bonds (distance) C4'-P energy: -117.027 bonds (distance) P-C4' energy: -117.340 flat angles C4'-P-C4' energy: -145.385 flat angles P-C4'-P energy: -96.637 tors. eta vs tors. theta energy: -191.642 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2018.913195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.913195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.219041 (E_RNA) where: Base-Base interactions energy: -1368.979 where: short stacking energy: -595.709 Base-Backbone interact. energy: -1.371 local terms energy: -653.868986 where: bonds (distance) C4'-P energy: -126.203 bonds (distance) P-C4' energy: -117.951 flat angles C4'-P-C4' energy: -140.250 flat angles P-C4'-P energy: -91.015 tors. eta vs tors. theta energy: -178.450 Dist. restrs. and SS energy: 5.306 (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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1865.084724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.084724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.637861 (E_RNA) where: Base-Base interactions energy: -1254.700 where: short stacking energy: -533.359 Base-Backbone interact. energy: -0.926 local terms energy: -612.012461 where: bonds (distance) C4'-P energy: -115.185 bonds (distance) P-C4' energy: -125.773 flat angles C4'-P-C4' energy: -123.853 flat angles P-C4'-P energy: -87.710 tors. eta vs tors. theta energy: -159.492 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1631.193707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.193707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.525258 (E_RNA) where: Base-Base interactions energy: -1103.298 where: short stacking energy: -475.071 Base-Backbone interact. energy: 1.175 local terms energy: -534.403017 where: bonds (distance) C4'-P energy: -114.510 bonds (distance) P-C4' energy: -107.654 flat angles C4'-P-C4' energy: -119.335 flat angles P-C4'-P energy: -86.380 tors. eta vs tors. theta energy: -106.523 Dist. restrs. and SS energy: 5.332 (S_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: 236 Temperature: 1.250000 Total energy: -1454.560109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.560109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.213389 (E_RNA) where: Base-Base interactions energy: -937.030 where: short stacking energy: -379.085 Base-Backbone interact. energy: -1.073 local terms energy: -522.110267 where: bonds (distance) C4'-P energy: -123.806 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -121.783 flat angles P-C4'-P energy: -78.402 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1325.573850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.226787 (E_RNA) where: Base-Base interactions energy: -872.818 where: short stacking energy: -361.282 Base-Backbone interact. energy: -0.739 local terms energy: -463.669383 where: bonds (distance) C4'-P energy: -99.296 bonds (distance) P-C4' energy: -119.034 flat angles C4'-P-C4' energy: -106.827 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1136.117853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.117853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.373288 (E_RNA) where: Base-Base interactions energy: -733.794 where: short stacking energy: -284.685 Base-Backbone interact. energy: -0.680 local terms energy: -419.899060 where: bonds (distance) C4'-P energy: -98.850 bonds (distance) P-C4' energy: -117.542 flat angles C4'-P-C4' energy: -112.104 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 18.255 (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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2417.218783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.218783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.885934 (E_RNA) where: Base-Base interactions energy: -1635.128 where: short stacking energy: -722.588 Base-Backbone interact. energy: -2.560 local terms energy: -781.197357 where: bonds (distance) C4'-P energy: -152.440 bonds (distance) P-C4' energy: -137.115 flat angles C4'-P-C4' energy: -148.195 flat angles P-C4'-P energy: -116.185 tors. eta vs tors. theta energy: -227.263 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2239.276418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.276418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.345822 (E_RNA) where: Base-Base interactions energy: -1539.865 where: short stacking energy: -678.877 Base-Backbone interact. energy: -3.250 local terms energy: -698.230193 where: bonds (distance) C4'-P energy: -134.090 bonds (distance) P-C4' energy: -126.663 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -101.523 tors. eta vs tors. theta energy: -194.154 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2139.498619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.498619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.660683 (E_RNA) where: Base-Base interactions energy: -1461.812 where: short stacking energy: -618.731 Base-Backbone interact. energy: 3.672 local terms energy: -683.520712 where: bonds (distance) C4'-P energy: -126.292 bonds (distance) P-C4' energy: -130.495 flat angles C4'-P-C4' energy: -147.962 flat angles P-C4'-P energy: -96.710 tors. eta vs tors. theta energy: -182.062 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2123.580250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.580250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.648199 (E_RNA) where: Base-Base interactions energy: -1462.523 where: short stacking energy: -614.207 Base-Backbone interact. energy: -0.532 local terms energy: -673.593424 where: bonds (distance) C4'-P energy: -118.623 bonds (distance) P-C4' energy: -130.582 flat angles C4'-P-C4' energy: -138.806 flat angles P-C4'-P energy: -98.380 tors. eta vs tors. theta energy: -187.202 Dist. restrs. and SS energy: 13.068 (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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2007.726393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.347573 (E_RNA) where: Base-Base interactions energy: -1343.261 where: short stacking energy: -580.600 Base-Backbone interact. energy: -5.717 local terms energy: -663.369249 where: bonds (distance) C4'-P energy: -122.348 bonds (distance) P-C4' energy: -120.263 flat angles C4'-P-C4' energy: -139.707 flat angles P-C4'-P energy: -102.982 tors. eta vs tors. theta energy: -178.070 Dist. restrs. and SS energy: 4.621 (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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1884.568355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.568355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.768965 (E_RNA) where: Base-Base interactions energy: -1254.187 where: short stacking energy: -510.139 Base-Backbone interact. energy: -4.964 local terms energy: -626.618730 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -130.412 flat angles C4'-P-C4' energy: -128.392 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -160.802 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1664.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.182958 (E_RNA) where: Base-Base interactions energy: -1088.207 where: short stacking energy: -477.613 Base-Backbone interact. energy: -2.727 local terms energy: -577.248883 where: bonds (distance) C4'-P energy: -120.694 bonds (distance) P-C4' energy: -109.002 flat angles C4'-P-C4' energy: -127.727 flat angles P-C4'-P energy: -87.548 tors. eta vs tors. theta energy: -132.279 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1487.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.798352 (E_RNA) where: Base-Base interactions energy: -965.395 where: short stacking energy: -416.759 Base-Backbone interact. energy: -0.842 local terms energy: -530.560382 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -109.752 flat angles C4'-P-C4' energy: -123.046 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -98.253 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1398.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.863447 (E_RNA) where: Base-Base interactions energy: -893.609 where: short stacking energy: -389.957 Base-Backbone interact. energy: -1.451 local terms energy: -513.802670 where: bonds (distance) C4'-P energy: -101.565 bonds (distance) P-C4' energy: -121.290 flat angles C4'-P-C4' energy: -117.072 flat angles P-C4'-P energy: -92.887 tors. eta vs tors. theta energy: -80.989 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1164.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.219491 (E_RNA) where: Base-Base interactions energy: -747.941 where: short stacking energy: -315.229 Base-Backbone interact. energy: 7.389 local terms energy: -436.666713 where: bonds (distance) C4'-P energy: -86.655 bonds (distance) P-C4' energy: -116.482 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2424.759762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.759762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.017479 (E_RNA) where: Base-Base interactions energy: -1640.898 where: short stacking energy: -733.707 Base-Backbone interact. energy: -3.063 local terms energy: -783.056556 where: bonds (distance) C4'-P energy: -148.732 bonds (distance) P-C4' energy: -142.272 flat angles C4'-P-C4' energy: -155.630 flat angles P-C4'-P energy: -114.358 tors. eta vs tors. theta energy: -222.065 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2239.261803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.261803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.861546 (E_RNA) where: Base-Base interactions energy: -1495.257 where: short stacking energy: -630.239 Base-Backbone interact. energy: -3.509 local terms energy: -742.095522 where: bonds (distance) C4'-P energy: -137.859 bonds (distance) P-C4' energy: -138.538 flat angles C4'-P-C4' energy: -160.843 flat angles P-C4'-P energy: -119.397 tors. eta vs tors. theta energy: -185.459 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2178.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.374901 (E_RNA) where: Base-Base interactions energy: -1498.577 where: short stacking energy: -657.351 Base-Backbone interact. energy: -5.070 local terms energy: -689.727292 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -124.813 flat angles C4'-P-C4' energy: -143.532 flat angles P-C4'-P energy: -99.678 tors. eta vs tors. theta energy: -192.782 Dist. restrs. and SS energy: 14.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2103.052642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.052642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.950087 (E_RNA) where: Base-Base interactions energy: -1417.354 where: short stacking energy: -591.891 Base-Backbone interact. energy: -2.659 local terms energy: -684.937230 where: bonds (distance) C4'-P energy: -138.395 bonds (distance) P-C4' energy: -115.570 flat angles C4'-P-C4' energy: -139.928 flat angles P-C4'-P energy: -101.304 tors. eta vs tors. theta energy: -189.740 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2009.882695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.882695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.497715 (E_RNA) where: Base-Base interactions energy: -1312.694 where: short stacking energy: -574.915 Base-Backbone interact. energy: -2.784 local terms energy: -699.020289 where: bonds (distance) C4'-P energy: -117.854 bonds (distance) P-C4' energy: -140.590 flat angles C4'-P-C4' energy: -152.871 flat angles P-C4'-P energy: -111.953 tors. eta vs tors. theta energy: -175.753 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. 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: -1889.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.336950 (E_RNA) where: Base-Base interactions energy: -1272.083 where: short stacking energy: -521.742 Base-Backbone interact. energy: 8.713 local terms energy: -626.967604 where: bonds (distance) C4'-P energy: -118.430 bonds (distance) P-C4' energy: -114.757 flat angles C4'-P-C4' energy: -139.256 flat angles P-C4'-P energy: -85.523 tors. eta vs tors. theta energy: -169.001 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1617.320236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.320236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.692252 (E_RNA) where: Base-Base interactions energy: -1086.148 where: short stacking energy: -457.990 Base-Backbone interact. energy: 1.357 local terms energy: -541.901273 where: bonds (distance) C4'-P energy: -74.455 bonds (distance) P-C4' energy: -133.315 flat angles C4'-P-C4' energy: -128.508 flat angles P-C4'-P energy: -95.399 tors. eta vs tors. theta energy: -110.225 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1488.517451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.517451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.735164 (E_RNA) where: Base-Base interactions energy: -952.620 where: short stacking energy: -413.199 Base-Backbone interact. energy: -0.250 local terms energy: -542.865726 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -124.104 flat angles C4'-P-C4' energy: -128.642 flat angles P-C4'-P energy: -78.517 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1408.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.964867 (E_RNA) where: Base-Base interactions energy: -920.138 where: short stacking energy: -407.334 Base-Backbone interact. energy: -2.533 local terms energy: -499.294462 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -113.775 flat angles C4'-P-C4' energy: -120.236 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 13.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1182.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.847725 (E_RNA) where: Base-Base interactions energy: -755.151 where: short stacking energy: -312.300 Base-Backbone interact. energy: -3.432 local terms energy: -445.264496 where: bonds (distance) C4'-P energy: -112.809 bonds (distance) P-C4' energy: -116.433 flat angles C4'-P-C4' energy: -95.408 flat angles P-C4'-P energy: -68.509 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 21.255 (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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2374.774385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.774385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.625576 (E_RNA) where: Base-Base interactions energy: -1616.750 where: short stacking energy: -708.587 Base-Backbone interact. energy: 0.803 local terms energy: -759.679213 where: bonds (distance) C4'-P energy: -130.514 bonds (distance) P-C4' energy: -142.415 flat angles C4'-P-C4' energy: -162.832 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -220.196 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2253.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.149235 (E_RNA) where: Base-Base interactions energy: -1532.886 where: short stacking energy: -651.083 Base-Backbone interact. energy: -4.250 local terms energy: -718.014114 where: bonds (distance) C4'-P energy: -141.040 bonds (distance) P-C4' energy: -125.255 flat angles C4'-P-C4' energy: -151.613 flat angles P-C4'-P energy: -98.028 tors. eta vs tors. theta energy: -202.078 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2190.830981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.830981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.549855 (E_RNA) where: Base-Base interactions energy: -1485.381 where: short stacking energy: -654.164 Base-Backbone interact. energy: -6.584 local terms energy: -710.584968 where: bonds (distance) C4'-P energy: -123.535 bonds (distance) P-C4' energy: -133.023 flat angles C4'-P-C4' energy: -150.682 flat angles P-C4'-P energy: -98.286 tors. eta vs tors. theta energy: -205.058 Dist. restrs. and SS energy: 11.719 (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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2037.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.746425 (E_RNA) where: Base-Base interactions energy: -1360.982 where: short stacking energy: -561.227 Base-Backbone interact. energy: -4.690 local terms energy: -675.073654 where: bonds (distance) C4'-P energy: -138.935 bonds (distance) P-C4' energy: -131.429 flat angles C4'-P-C4' energy: -154.081 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -160.077 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2068.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.363681 (E_RNA) where: Base-Base interactions energy: -1424.529 where: short stacking energy: -617.290 Base-Backbone interact. energy: 2.429 local terms energy: -649.263341 where: bonds (distance) C4'-P energy: -116.704 bonds (distance) P-C4' energy: -108.320 flat angles C4'-P-C4' energy: -133.757 flat angles P-C4'-P energy: -92.699 tors. eta vs tors. theta energy: -197.783 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1918.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.917102 (E_RNA) where: Base-Base interactions energy: -1283.714 where: short stacking energy: -540.428 Base-Backbone interact. energy: 1.767 local terms energy: -637.969903 where: bonds (distance) C4'-P energy: -114.134 bonds (distance) P-C4' energy: -125.450 flat angles C4'-P-C4' energy: -136.292 flat angles P-C4'-P energy: -83.137 tors. eta vs tors. theta energy: -178.958 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1578.667291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.667291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.016412 (E_RNA) where: Base-Base interactions energy: -1038.452 where: short stacking energy: -420.056 Base-Backbone interact. energy: 1.891 local terms energy: -547.455299 where: bonds (distance) C4'-P energy: -102.847 bonds (distance) P-C4' energy: -114.258 flat angles C4'-P-C4' energy: -129.685 flat angles P-C4'-P energy: -81.928 tors. eta vs tors. theta energy: -118.737 Dist. restrs. and SS energy: 5.349 (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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1469.196948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.196948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.015841 (E_RNA) where: Base-Base interactions energy: -939.849 where: short stacking energy: -399.404 Base-Backbone interact. energy: -4.070 local terms energy: -534.096867 where: bonds (distance) C4'-P energy: -111.444 bonds (distance) P-C4' energy: -125.163 flat angles C4'-P-C4' energy: -121.133 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1319.774170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.774170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.966442 (E_RNA) where: Base-Base interactions energy: -838.741 where: short stacking energy: -387.520 Base-Backbone interact. energy: 1.330 local terms energy: -497.556248 where: bonds (distance) C4'-P energy: -114.143 bonds (distance) P-C4' energy: -113.497 flat angles C4'-P-C4' energy: -112.714 flat angles P-C4'-P energy: -72.080 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: 15.192 (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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1128.905933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.905933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.199552 (E_RNA) where: Base-Base interactions energy: -727.221 where: short stacking energy: -320.856 Base-Backbone interact. energy: 3.856 local terms energy: -428.834665 where: bonds (distance) C4'-P energy: -102.658 bonds (distance) P-C4' energy: -100.788 flat angles C4'-P-C4' energy: -110.402 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 23.294 (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: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2411.409099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.409099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.826988 (E_RNA) where: Base-Base interactions energy: -1656.009 where: short stacking energy: -687.610 Base-Backbone interact. energy: -1.158 local terms energy: -755.659827 where: bonds (distance) C4'-P energy: -136.616 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -161.679 flat angles P-C4'-P energy: -102.305 tors. eta vs tors. theta energy: -209.360 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2227.013229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.013229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.395949 (E_RNA) where: Base-Base interactions energy: -1543.187 where: short stacking energy: -643.085 Base-Backbone interact. energy: -2.802 local terms energy: -683.406684 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -128.841 flat angles C4'-P-C4' energy: -155.233 flat angles P-C4'-P energy: -93.813 tors. eta vs tors. theta energy: -171.067 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2188.586560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.586560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.427755 (E_RNA) where: Base-Base interactions energy: -1470.923 where: short stacking energy: -624.675 Base-Backbone interact. energy: -1.810 local terms energy: -728.695266 where: bonds (distance) C4'-P energy: -126.146 bonds (distance) P-C4' energy: -141.324 flat angles C4'-P-C4' energy: -157.306 flat angles P-C4'-P energy: -117.118 tors. eta vs tors. theta energy: -186.802 Dist. restrs. and SS energy: 12.841 (S_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: -2052.853944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.853944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.728765 (E_RNA) where: Base-Base interactions energy: -1373.573 where: short stacking energy: -602.056 Base-Backbone interact. energy: -2.314 local terms energy: -679.841302 where: bonds (distance) C4'-P energy: -138.207 bonds (distance) P-C4' energy: -126.756 flat angles C4'-P-C4' energy: -147.832 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -183.726 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2032.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.140937 (E_RNA) where: Base-Base interactions energy: -1352.936 where: short stacking energy: -575.693 Base-Backbone interact. energy: -0.615 local terms energy: -681.589876 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -135.049 flat angles C4'-P-C4' energy: -138.738 flat angles P-C4'-P energy: -97.968 tors. eta vs tors. theta energy: -195.398 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1839.697828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.697828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.254972 (E_RNA) where: Base-Base interactions energy: -1239.889 where: short stacking energy: -507.275 Base-Backbone interact. energy: -0.607 local terms energy: -600.759291 where: bonds (distance) C4'-P energy: -125.912 bonds (distance) P-C4' energy: -112.146 flat angles C4'-P-C4' energy: -130.234 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -141.462 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1619.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.827153 (E_RNA) where: Base-Base interactions energy: -1061.826 where: short stacking energy: -472.294 Base-Backbone interact. energy: 0.191 local terms energy: -568.192887 where: bonds (distance) C4'-P energy: -110.649 bonds (distance) P-C4' energy: -126.010 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -81.680 tors. eta vs tors. theta energy: -115.005 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1508.041233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.041233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.447501 (E_RNA) where: Base-Base interactions energy: -977.976 where: short stacking energy: -420.693 Base-Backbone interact. energy: 0.683 local terms energy: -538.155061 where: bonds (distance) C4'-P energy: -118.705 bonds (distance) P-C4' energy: -106.114 flat angles C4'-P-C4' energy: -137.679 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -116.169 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1390.239772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.239772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.654190 (E_RNA) where: Base-Base interactions energy: -888.921 where: short stacking energy: -396.365 Base-Backbone interact. energy: -2.180 local terms energy: -509.552475 where: bonds (distance) C4'-P energy: -101.008 bonds (distance) P-C4' energy: -125.081 flat angles C4'-P-C4' energy: -120.401 flat angles P-C4'-P energy: -68.954 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1201.674207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.674207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.351340 (E_RNA) where: Base-Base interactions energy: -775.747 where: short stacking energy: -330.111 Base-Backbone interact. energy: 3.279 local terms energy: -444.883756 where: bonds (distance) C4'-P energy: -120.189 bonds (distance) P-C4' energy: -112.686 flat angles C4'-P-C4' energy: -92.732 flat angles P-C4'-P energy: -71.116 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2391.604182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.604182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.023844 (E_RNA) where: Base-Base interactions energy: -1637.483 where: short stacking energy: -675.876 Base-Backbone interact. energy: -4.483 local terms energy: -751.057823 where: bonds (distance) C4'-P energy: -131.948 bonds (distance) P-C4' energy: -145.179 flat angles C4'-P-C4' energy: -152.451 flat angles P-C4'-P energy: -102.405 tors. eta vs tors. theta energy: -219.075 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2251.183115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.183115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.244383 (E_RNA) where: Base-Base interactions energy: -1543.312 where: short stacking energy: -633.320 Base-Backbone interact. energy: -3.606 local terms energy: -706.326407 where: bonds (distance) C4'-P energy: -130.995 bonds (distance) P-C4' energy: -137.888 flat angles C4'-P-C4' energy: -149.982 flat angles P-C4'-P energy: -97.218 tors. eta vs tors. theta energy: -190.243 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2160.109965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.109965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.869205 (E_RNA) where: Base-Base interactions energy: -1474.114 where: short stacking energy: -607.406 Base-Backbone interact. energy: -1.852 local terms energy: -704.903113 where: bonds (distance) C4'-P energy: -121.284 bonds (distance) P-C4' energy: -137.283 flat angles C4'-P-C4' energy: -155.196 flat angles P-C4'-P energy: -105.530 tors. eta vs tors. theta energy: -185.611 Dist. restrs. and SS energy: 20.759 (S_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: -2077.818283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.818283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.065716 (E_RNA) where: Base-Base interactions energy: -1394.986 where: short stacking energy: -616.672 Base-Backbone interact. energy: -6.799 local terms energy: -679.280786 where: bonds (distance) C4'-P energy: -110.993 bonds (distance) P-C4' energy: -131.532 flat angles C4'-P-C4' energy: -155.244 flat angles P-C4'-P energy: -92.491 tors. eta vs tors. theta energy: -189.020 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2006.432981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.432981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.398300 (E_RNA) where: Base-Base interactions energy: -1342.283 where: short stacking energy: -580.555 Base-Backbone interact. energy: -1.626 local terms energy: -664.488631 where: bonds (distance) C4'-P energy: -127.651 bonds (distance) P-C4' energy: -138.659 flat angles C4'-P-C4' energy: -133.625 flat angles P-C4'-P energy: -88.877 tors. eta vs tors. theta energy: -175.676 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1840.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.604495 (E_RNA) where: Base-Base interactions energy: -1244.915 where: short stacking energy: -542.389 Base-Backbone interact. energy: 6.801 local terms energy: -603.489975 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -135.557 flat angles P-C4'-P energy: -78.800 tors. eta vs tors. theta energy: -150.775 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1600.822898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.822898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.097488 (E_RNA) where: Base-Base interactions energy: -1058.122 where: short stacking energy: -460.695 Base-Backbone interact. energy: -1.237 local terms energy: -547.737753 where: bonds (distance) C4'-P energy: -108.521 bonds (distance) P-C4' energy: -130.418 flat angles C4'-P-C4' energy: -124.659 flat angles P-C4'-P energy: -61.125 tors. eta vs tors. theta energy: -123.016 Dist. restrs. and SS energy: 6.275 (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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1497.408515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.408515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.944615 (E_RNA) where: Base-Base interactions energy: -980.222 where: short stacking energy: -419.946 Base-Backbone interact. energy: -2.596 local terms energy: -518.126302 where: bonds (distance) C4'-P energy: -127.751 bonds (distance) P-C4' energy: -129.137 flat angles C4'-P-C4' energy: -116.505 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1350.938234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.938234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.612194 (E_RNA) where: Base-Base interactions energy: -890.426 where: short stacking energy: -357.957 Base-Backbone interact. energy: -0.476 local terms energy: -466.709945 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -99.116 flat angles C4'-P-C4' energy: -105.016 flat angles P-C4'-P energy: -81.588 tors. eta vs tors. theta energy: -83.197 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1165.830223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.830223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.911218 (E_RNA) where: Base-Base interactions energy: -751.010 where: short stacking energy: -331.962 Base-Backbone interact. energy: 4.371 local terms energy: -435.272291 where: bonds (distance) C4'-P energy: -102.586 bonds (distance) P-C4' energy: -111.385 flat angles C4'-P-C4' energy: -104.852 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 16.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2432.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.425742 (E_RNA) where: Base-Base interactions energy: -1668.825 where: short stacking energy: -697.949 Base-Backbone interact. energy: -2.441 local terms energy: -763.160031 where: bonds (distance) C4'-P energy: -134.260 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -159.588 flat angles P-C4'-P energy: -121.121 tors. eta vs tors. theta energy: -214.385 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2235.641222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.641222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.804370 (E_RNA) where: Base-Base interactions energy: -1510.666 where: short stacking energy: -635.145 Base-Backbone interact. energy: -2.484 local terms energy: -725.653878 where: bonds (distance) C4'-P energy: -142.153 bonds (distance) P-C4' energy: -133.725 flat angles C4'-P-C4' energy: -155.856 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -187.595 Dist. restrs. and SS energy: 3.163 (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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2200.418369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.418369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.610999 (E_RNA) where: Base-Base interactions energy: -1485.111 where: short stacking energy: -664.845 Base-Backbone interact. energy: -2.014 local terms energy: -729.485384 where: bonds (distance) C4'-P energy: -144.360 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -151.745 flat angles P-C4'-P energy: -99.124 tors. eta vs tors. theta energy: -210.663 Dist. restrs. and SS energy: 16.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2029.134315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.134315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.898529 (E_RNA) where: Base-Base interactions energy: -1378.735 where: short stacking energy: -592.371 Base-Backbone interact. energy: -2.645 local terms energy: -651.518526 where: bonds (distance) C4'-P energy: -115.975 bonds (distance) P-C4' energy: -136.064 flat angles C4'-P-C4' energy: -136.438 flat angles P-C4'-P energy: -93.688 tors. eta vs tors. theta energy: -169.354 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2012.076610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.076610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.383644 (E_RNA) where: Base-Base interactions energy: -1345.302 where: short stacking energy: -560.789 Base-Backbone interact. energy: 1.992 local terms energy: -671.074068 where: bonds (distance) C4'-P energy: -133.297 bonds (distance) P-C4' energy: -120.979 flat angles C4'-P-C4' energy: -145.818 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -168.225 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1899.684583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.684583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.868137 (E_RNA) where: Base-Base interactions energy: -1265.909 where: short stacking energy: -541.862 Base-Backbone interact. energy: -3.207 local terms energy: -633.751575 where: bonds (distance) C4'-P energy: -127.695 bonds (distance) P-C4' energy: -115.237 flat angles C4'-P-C4' energy: -142.612 flat angles P-C4'-P energy: -81.262 tors. eta vs tors. theta energy: -166.946 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1620.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.222771 (E_RNA) where: Base-Base interactions energy: -1074.869 where: short stacking energy: -448.641 Base-Backbone interact. energy: -2.138 local terms energy: -551.216335 where: bonds (distance) C4'-P energy: -114.371 bonds (distance) P-C4' energy: -114.197 flat angles C4'-P-C4' energy: -132.406 flat angles P-C4'-P energy: -70.857 tors. eta vs tors. theta energy: -119.385 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1488.477447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.477447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.337061 (E_RNA) where: Base-Base interactions energy: -988.696 where: short stacking energy: -458.452 Base-Backbone interact. energy: 3.493 local terms energy: -508.134190 where: bonds (distance) C4'-P energy: -95.206 bonds (distance) P-C4' energy: -125.612 flat angles C4'-P-C4' energy: -115.628 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -100.559 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1394.010137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.010137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.150660 (E_RNA) where: Base-Base interactions energy: -924.949 where: short stacking energy: -398.204 Base-Backbone interact. energy: 1.133 local terms energy: -482.334149 where: bonds (distance) C4'-P energy: -100.525 bonds (distance) P-C4' energy: -117.586 flat angles C4'-P-C4' energy: -113.428 flat angles P-C4'-P energy: -65.033 tors. eta vs tors. theta energy: -85.762 Dist. restrs. and SS energy: 12.141 (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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1308.978901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.881874 (E_RNA) where: Base-Base interactions energy: -856.016 where: short stacking energy: -377.515 Base-Backbone interact. energy: -2.558 local terms energy: -462.308368 where: bonds (distance) C4'-P energy: -114.059 bonds (distance) P-C4' energy: -103.807 flat angles C4'-P-C4' energy: -120.366 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2425.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.630600 (E_RNA) where: Base-Base interactions energy: -1663.369 where: short stacking energy: -704.744 Base-Backbone interact. energy: -0.667 local terms energy: -762.594707 where: bonds (distance) C4'-P energy: -139.309 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -166.982 flat angles P-C4'-P energy: -113.532 tors. eta vs tors. theta energy: -204.413 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2223.109051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.109051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.308093 (E_RNA) where: Base-Base interactions energy: -1529.657 where: short stacking energy: -638.978 Base-Backbone interact. energy: -5.097 local terms energy: -690.553664 where: bonds (distance) C4'-P energy: -136.932 bonds (distance) P-C4' energy: -124.052 flat angles C4'-P-C4' energy: -149.069 flat angles P-C4'-P energy: -88.799 tors. eta vs tors. theta energy: -191.702 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2237.246147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.246147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.678437 (E_RNA) where: Base-Base interactions energy: -1538.038 where: short stacking energy: -669.207 Base-Backbone interact. energy: -3.776 local terms energy: -712.864726 where: bonds (distance) C4'-P energy: -136.579 bonds (distance) P-C4' energy: -114.778 flat angles C4'-P-C4' energy: -153.067 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -213.504 Dist. restrs. and SS energy: 17.432 (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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2081.744356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.744356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.432442 (E_RNA) where: Base-Base interactions energy: -1392.733 where: short stacking energy: -601.552 Base-Backbone interact. energy: -2.275 local terms energy: -688.424802 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -142.208 flat angles C4'-P-C4' energy: -149.704 flat angles P-C4'-P energy: -88.647 tors. eta vs tors. theta energy: -185.620 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1993.690528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.690528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.922848 (E_RNA) where: Base-Base interactions energy: -1355.966 where: short stacking energy: -591.984 Base-Backbone interact. energy: 0.461 local terms energy: -647.417202 where: bonds (distance) C4'-P energy: -129.780 bonds (distance) P-C4' energy: -101.939 flat angles C4'-P-C4' energy: -149.840 flat angles P-C4'-P energy: -91.915 tors. eta vs tors. theta energy: -173.943 Dist. restrs. and SS energy: 9.232 (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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1890.058124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.058124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.789321 (E_RNA) where: Base-Base interactions energy: -1235.999 where: short stacking energy: -521.768 Base-Backbone interact. energy: -1.484 local terms energy: -655.306184 where: bonds (distance) C4'-P energy: -112.741 bonds (distance) P-C4' energy: -137.809 flat angles C4'-P-C4' energy: -146.803 flat angles P-C4'-P energy: -101.421 tors. eta vs tors. theta energy: -156.532 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1643.255132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.255132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.003088 (E_RNA) where: Base-Base interactions energy: -1116.211 where: short stacking energy: -455.811 Base-Backbone interact. energy: -4.702 local terms energy: -531.089645 where: bonds (distance) C4'-P energy: -123.479 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -60.388 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1442.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.530987 (E_RNA) where: Base-Base interactions energy: -924.870 where: short stacking energy: -402.671 Base-Backbone interact. energy: -2.020 local terms energy: -525.640192 where: bonds (distance) C4'-P energy: -123.997 bonds (distance) P-C4' energy: -121.530 flat angles C4'-P-C4' energy: -115.163 flat angles P-C4'-P energy: -82.042 tors. eta vs tors. theta energy: -82.909 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1419.752690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.752690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.099888 (E_RNA) where: Base-Base interactions energy: -922.736 where: short stacking energy: -405.697 Base-Backbone interact. energy: -3.034 local terms energy: -506.330696 where: bonds (distance) C4'-P energy: -111.886 bonds (distance) P-C4' energy: -102.577 flat angles C4'-P-C4' energy: -121.164 flat angles P-C4'-P energy: -70.933 tors. eta vs tors. theta energy: -99.771 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1214.614007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.614007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.619312 (E_RNA) where: Base-Base interactions energy: -774.803 where: short stacking energy: -314.800 Base-Backbone interact. energy: 2.500 local terms energy: -452.316291 where: bonds (distance) C4'-P energy: -120.515 bonds (distance) P-C4' energy: -97.153 flat angles C4'-P-C4' energy: -104.252 flat angles P-C4'-P energy: -62.266 tors. eta vs tors. theta energy: -68.130 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2412.560698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.119491 (E_RNA) where: Base-Base interactions energy: -1640.182 where: short stacking energy: -707.262 Base-Backbone interact. energy: -5.592 local terms energy: -768.345777 where: bonds (distance) C4'-P energy: -142.463 bonds (distance) P-C4' energy: -133.446 flat angles C4'-P-C4' energy: -167.346 flat angles P-C4'-P energy: -107.559 tors. eta vs tors. theta energy: -217.531 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2242.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.395817 (E_RNA) where: Base-Base interactions energy: -1527.667 where: short stacking energy: -651.666 Base-Backbone interact. energy: -2.316 local terms energy: -715.412834 where: bonds (distance) C4'-P energy: -134.070 bonds (distance) P-C4' energy: -138.315 flat angles C4'-P-C4' energy: -153.666 flat angles P-C4'-P energy: -94.879 tors. eta vs tors. theta energy: -194.482 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2222.384072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.384072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.400272 (E_RNA) where: Base-Base interactions energy: -1520.730 where: short stacking energy: -633.741 Base-Backbone interact. energy: -2.842 local terms energy: -712.828722 where: bonds (distance) C4'-P energy: -135.236 bonds (distance) P-C4' energy: -127.631 flat angles C4'-P-C4' energy: -143.802 flat angles P-C4'-P energy: -96.949 tors. eta vs tors. theta energy: -209.210 Dist. restrs. and SS energy: 14.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2082.711166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.711166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.468915 (E_RNA) where: Base-Base interactions energy: -1425.349 where: short stacking energy: -615.215 Base-Backbone interact. energy: 2.756 local terms energy: -662.876469 where: bonds (distance) C4'-P energy: -114.959 bonds (distance) P-C4' energy: -127.651 flat angles C4'-P-C4' energy: -137.242 flat angles P-C4'-P energy: -96.977 tors. eta vs tors. theta energy: -186.047 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1942.874680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.874680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.198136 (E_RNA) where: Base-Base interactions energy: -1325.986 where: short stacking energy: -568.235 Base-Backbone interact. energy: 2.840 local terms energy: -627.052582 where: bonds (distance) C4'-P energy: -120.081 bonds (distance) P-C4' energy: -121.998 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -85.205 tors. eta vs tors. theta energy: -173.321 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1933.500358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.500358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.210772 (E_RNA) where: Base-Base interactions energy: -1319.672 where: short stacking energy: -585.431 Base-Backbone interact. energy: -0.380 local terms energy: -616.159199 where: bonds (distance) C4'-P energy: -106.417 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -129.649 flat angles P-C4'-P energy: -96.780 tors. eta vs tors. theta energy: -180.336 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1655.166667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.166667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.706262 (E_RNA) where: Base-Base interactions energy: -1104.699 where: short stacking energy: -457.611 Base-Backbone interact. energy: -3.486 local terms energy: -551.521089 where: bonds (distance) C4'-P energy: -105.564 bonds (distance) P-C4' energy: -112.651 flat angles C4'-P-C4' energy: -132.078 flat angles P-C4'-P energy: -72.551 tors. eta vs tors. theta energy: -128.678 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1459.396537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.396537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.994985 (E_RNA) where: Base-Base interactions energy: -954.052 where: short stacking energy: -389.983 Base-Backbone interact. energy: -1.693 local terms energy: -513.250285 where: bonds (distance) C4'-P energy: -123.322 bonds (distance) P-C4' energy: -110.537 flat angles C4'-P-C4' energy: -108.973 flat angles P-C4'-P energy: -79.245 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 9.598 (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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1365.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.697425 (E_RNA) where: Base-Base interactions energy: -893.575 where: short stacking energy: -362.255 Base-Backbone interact. energy: -0.401 local terms energy: -481.722014 where: bonds (distance) C4'-P energy: -103.311 bonds (distance) P-C4' energy: -108.079 flat angles C4'-P-C4' energy: -119.240 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -92.183 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1223.709276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.709276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.464511 (E_RNA) where: Base-Base interactions energy: -796.809 where: short stacking energy: -308.029 Base-Backbone interact. energy: 3.435 local terms energy: -440.090122 where: bonds (distance) C4'-P energy: -111.418 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -104.419 flat angles P-C4'-P energy: -57.912 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 9.755 (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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2412.866971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.866971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.726824 (E_RNA) where: Base-Base interactions energy: -1642.625 where: short stacking energy: -693.706 Base-Backbone interact. energy: -5.695 local terms energy: -766.406041 where: bonds (distance) C4'-P energy: -138.545 bonds (distance) P-C4' energy: -147.405 flat angles C4'-P-C4' energy: -155.377 flat angles P-C4'-P energy: -107.394 tors. eta vs tors. theta energy: -217.685 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2231.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.406398 (E_RNA) where: Base-Base interactions energy: -1536.563 where: short stacking energy: -669.187 Base-Backbone interact. energy: -1.687 local terms energy: -708.156617 where: bonds (distance) C4'-P energy: -123.545 bonds (distance) P-C4' energy: -133.522 flat angles C4'-P-C4' energy: -145.424 flat angles P-C4'-P energy: -99.249 tors. eta vs tors. theta energy: -206.417 Dist. restrs. and SS energy: 14.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2168.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.090743 (E_RNA) where: Base-Base interactions energy: -1466.669 where: short stacking energy: -622.823 Base-Backbone interact. energy: -1.819 local terms energy: -701.602577 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -150.078 flat angles P-C4'-P energy: -94.376 tors. eta vs tors. theta energy: -195.903 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2098.000971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.000971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.454927 (E_RNA) where: Base-Base interactions energy: -1412.277 where: short stacking energy: -613.361 Base-Backbone interact. energy: -2.516 local terms energy: -685.661712 where: bonds (distance) C4'-P energy: -132.336 bonds (distance) P-C4' energy: -138.924 flat angles C4'-P-C4' energy: -141.860 flat angles P-C4'-P energy: -79.384 tors. eta vs tors. theta energy: -193.159 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1949.835243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.835243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.345946 (E_RNA) where: Base-Base interactions energy: -1331.511 where: short stacking energy: -557.745 Base-Backbone interact. energy: -4.737 local terms energy: -625.097313 where: bonds (distance) C4'-P energy: -140.978 bonds (distance) P-C4' energy: -114.869 flat angles C4'-P-C4' energy: -130.119 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -157.383 Dist. restrs. and SS energy: 11.511 (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: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1892.729814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.729814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.686725 (E_RNA) where: Base-Base interactions energy: -1270.535 where: short stacking energy: -550.516 Base-Backbone interact. energy: -1.794 local terms energy: -622.357629 where: bonds (distance) C4'-P energy: -108.074 bonds (distance) P-C4' energy: -109.614 flat angles C4'-P-C4' energy: -142.188 flat angles P-C4'-P energy: -98.756 tors. eta vs tors. theta energy: -163.726 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1648.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.591333 (E_RNA) where: Base-Base interactions energy: -1094.380 where: short stacking energy: -474.220 Base-Backbone interact. energy: 0.393 local terms energy: -558.604306 where: bonds (distance) C4'-P energy: -106.173 bonds (distance) P-C4' energy: -117.248 flat angles C4'-P-C4' energy: -126.600 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -128.573 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1489.311198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.311198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.965465 (E_RNA) where: Base-Base interactions energy: -934.514 where: short stacking energy: -430.238 Base-Backbone interact. energy: -2.195 local terms energy: -557.256485 where: bonds (distance) C4'-P energy: -116.368 bonds (distance) P-C4' energy: -129.684 flat angles C4'-P-C4' energy: -112.920 flat angles P-C4'-P energy: -81.071 tors. eta vs tors. theta energy: -117.213 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1297.253820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.253820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.780917 (E_RNA) where: Base-Base interactions energy: -815.534 where: short stacking energy: -340.544 Base-Backbone interact. energy: -0.512 local terms energy: -491.735567 where: bonds (distance) C4'-P energy: -103.195 bonds (distance) P-C4' energy: -129.004 flat angles C4'-P-C4' energy: -111.727 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 10.527 (S_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: 245 Temperature: 1.350000 Total energy: -1235.105065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.105065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.389847 (E_RNA) where: Base-Base interactions energy: -806.935 where: short stacking energy: -345.008 Base-Backbone interact. energy: 1.155 local terms energy: -437.609694 where: bonds (distance) C4'-P energy: -96.875 bonds (distance) P-C4' energy: -87.023 flat angles C4'-P-C4' energy: -116.336 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2409.675627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.675627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.591696 (E_RNA) where: Base-Base interactions energy: -1649.981 where: short stacking energy: -692.301 Base-Backbone interact. energy: -7.380 local terms energy: -754.231477 where: bonds (distance) C4'-P energy: -139.853 bonds (distance) P-C4' energy: -140.842 flat angles C4'-P-C4' energy: -151.501 flat angles P-C4'-P energy: -109.114 tors. eta vs tors. theta energy: -212.922 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2275.544942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.544942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.837738 (E_RNA) where: Base-Base interactions energy: -1537.640 where: short stacking energy: -654.358 Base-Backbone interact. energy: -2.051 local terms energy: -758.147006 where: bonds (distance) C4'-P energy: -139.451 bonds (distance) P-C4' energy: -147.424 flat angles C4'-P-C4' energy: -148.984 flat angles P-C4'-P energy: -113.617 tors. eta vs tors. theta energy: -208.671 Dist. restrs. and SS energy: 22.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2152.086724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.086724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.628298 (E_RNA) where: Base-Base interactions energy: -1455.287 where: short stacking energy: -646.181 Base-Backbone interact. energy: -3.116 local terms energy: -697.225256 where: bonds (distance) C4'-P energy: -120.846 bonds (distance) P-C4' energy: -152.271 flat angles C4'-P-C4' energy: -141.284 flat angles P-C4'-P energy: -94.288 tors. eta vs tors. theta energy: -188.536 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2027.863607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.863607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.732913 (E_RNA) where: Base-Base interactions energy: -1363.735 where: short stacking energy: -582.851 Base-Backbone interact. energy: -4.026 local terms energy: -663.972809 where: bonds (distance) C4'-P energy: -118.453 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -145.686 flat angles P-C4'-P energy: -95.051 tors. eta vs tors. theta energy: -179.853 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1947.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.922648 (E_RNA) where: Base-Base interactions energy: -1308.566 where: short stacking energy: -546.790 Base-Backbone interact. energy: -3.966 local terms energy: -646.390461 where: bonds (distance) C4'-P energy: -106.209 bonds (distance) P-C4' energy: -116.209 flat angles C4'-P-C4' energy: -143.789 flat angles P-C4'-P energy: -106.394 tors. eta vs tors. theta energy: -173.789 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1888.293904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.293904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.389190 (E_RNA) where: Base-Base interactions energy: -1234.195 where: short stacking energy: -542.156 Base-Backbone interact. energy: -2.030 local terms energy: -654.163967 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -151.419 flat angles C4'-P-C4' energy: -139.677 flat angles P-C4'-P energy: -93.173 tors. eta vs tors. theta energy: -160.070 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1657.278454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.278454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.790886 (E_RNA) where: Base-Base interactions energy: -1114.258 where: short stacking energy: -456.789 Base-Backbone interact. energy: -2.204 local terms energy: -546.328828 where: bonds (distance) C4'-P energy: -114.043 bonds (distance) P-C4' energy: -111.062 flat angles C4'-P-C4' energy: -124.854 flat angles P-C4'-P energy: -83.219 tors. eta vs tors. theta energy: -113.151 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1474.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.117521 (E_RNA) where: Base-Base interactions energy: -981.237 where: short stacking energy: -394.511 Base-Backbone interact. energy: -1.291 local terms energy: -503.589301 where: bonds (distance) C4'-P energy: -126.893 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -102.719 flat angles P-C4'-P energy: -71.254 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1328.020758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.020758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.228394 (E_RNA) where: Base-Base interactions energy: -878.940 where: short stacking energy: -361.427 Base-Backbone interact. energy: 5.426 local terms energy: -463.713817 where: bonds (distance) C4'-P energy: -110.737 bonds (distance) P-C4' energy: -104.693 flat angles C4'-P-C4' energy: -106.087 flat angles P-C4'-P energy: -61.560 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1270.614952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.614952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.092627 (E_RNA) where: Base-Base interactions energy: -808.073 where: short stacking energy: -327.543 Base-Backbone interact. energy: 1.706 local terms energy: -476.725118 where: bonds (distance) C4'-P energy: -120.163 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -119.059 flat angles P-C4'-P energy: -57.427 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2419.576121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.576121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.995807 (E_RNA) where: Base-Base interactions energy: -1665.463 where: short stacking energy: -712.896 Base-Backbone interact. energy: -5.152 local terms energy: -751.381181 where: bonds (distance) C4'-P energy: -136.031 bonds (distance) P-C4' energy: -142.713 flat angles C4'-P-C4' energy: -149.488 flat angles P-C4'-P energy: -104.628 tors. eta vs tors. theta energy: -218.522 Dist. restrs. and SS energy: 2.420 (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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2294.013674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.013674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.587505 (E_RNA) where: Base-Base interactions energy: -1569.236 where: short stacking energy: -646.096 Base-Backbone interact. energy: -3.629 local terms energy: -734.722742 where: bonds (distance) C4'-P energy: -132.600 bonds (distance) P-C4' energy: -140.060 flat angles C4'-P-C4' energy: -149.162 flat angles P-C4'-P energy: -102.412 tors. eta vs tors. theta energy: -210.488 Dist. restrs. and SS energy: 13.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2175.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.907807 (E_RNA) where: Base-Base interactions energy: -1476.583 where: short stacking energy: -636.925 Base-Backbone interact. energy: -3.884 local terms energy: -700.440820 where: bonds (distance) C4'-P energy: -126.284 bonds (distance) P-C4' energy: -136.348 flat angles C4'-P-C4' energy: -143.540 flat angles P-C4'-P energy: -97.772 tors. eta vs tors. theta energy: -196.497 Dist. restrs. and SS energy: 5.087 (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: 247 Temperature: 1.050000 Total energy: -2035.782297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.782297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.115891 (E_RNA) where: Base-Base interactions energy: -1359.676 where: short stacking energy: -630.677 Base-Backbone interact. energy: 2.472 local terms energy: -686.911416 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -148.996 flat angles C4'-P-C4' energy: -140.227 flat angles P-C4'-P energy: -94.357 tors. eta vs tors. theta energy: -188.607 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1993.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.847183 (E_RNA) where: Base-Base interactions energy: -1337.184 where: short stacking energy: -558.661 Base-Backbone interact. energy: -0.963 local terms energy: -666.700284 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -125.240 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -107.337 tors. eta vs tors. theta energy: -164.041 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. 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: -1926.907471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.907471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.268690 (E_RNA) where: Base-Base interactions energy: -1300.414 where: short stacking energy: -573.900 Base-Backbone interact. energy: -2.757 local terms energy: -625.097387 where: bonds (distance) C4'-P energy: -102.679 bonds (distance) P-C4' energy: -131.324 flat angles C4'-P-C4' energy: -143.813 flat angles P-C4'-P energy: -73.847 tors. eta vs tors. theta energy: -173.435 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1678.865836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.865836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.613292 (E_RNA) where: Base-Base interactions energy: -1135.009 where: short stacking energy: -483.518 Base-Backbone interact. energy: -1.610 local terms energy: -551.994984 where: bonds (distance) C4'-P energy: -117.331 bonds (distance) P-C4' energy: -100.139 flat angles C4'-P-C4' energy: -120.784 flat angles P-C4'-P energy: -83.372 tors. eta vs tors. theta energy: -130.369 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1467.876810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.876810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.086842 (E_RNA) where: Base-Base interactions energy: -959.371 where: short stacking energy: -415.701 Base-Backbone interact. energy: -2.296 local terms energy: -516.420166 where: bonds (distance) C4'-P energy: -102.013 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -125.182 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -97.597 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1316.240357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.240357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.610194 (E_RNA) where: Base-Base interactions energy: -834.711 where: short stacking energy: -347.573 Base-Backbone interact. energy: 1.546 local terms energy: -495.444773 where: bonds (distance) C4'-P energy: -131.115 bonds (distance) P-C4' energy: -135.501 flat angles C4'-P-C4' energy: -92.605 flat angles P-C4'-P energy: -56.457 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: 12.370 (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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1257.546779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.546779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.243194 (E_RNA) where: Base-Base interactions energy: -785.072 where: short stacking energy: -318.431 Base-Backbone interact. energy: -3.573 local terms energy: -488.598132 where: bonds (distance) C4'-P energy: -122.083 bonds (distance) P-C4' energy: -115.056 flat angles C4'-P-C4' energy: -107.660 flat angles P-C4'-P energy: -78.480 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2414.796140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.796140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.316211 (E_RNA) where: Base-Base interactions energy: -1657.161 where: short stacking energy: -694.298 Base-Backbone interact. energy: -5.360 local terms energy: -753.795340 where: bonds (distance) C4'-P energy: -142.364 bonds (distance) P-C4' energy: -140.480 flat angles C4'-P-C4' energy: -153.412 flat angles P-C4'-P energy: -105.373 tors. eta vs tors. theta energy: -212.167 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2215.712121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.712121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.361290 (E_RNA) where: Base-Base interactions energy: -1502.036 where: short stacking energy: -647.490 Base-Backbone interact. energy: -0.194 local terms energy: -730.131794 where: bonds (distance) C4'-P energy: -145.468 bonds (distance) P-C4' energy: -140.909 flat angles C4'-P-C4' energy: -153.880 flat angles P-C4'-P energy: -88.813 tors. eta vs tors. theta energy: -201.061 Dist. restrs. and SS energy: 16.649 (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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2174.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.515753 (E_RNA) where: Base-Base interactions energy: -1456.473 where: short stacking energy: -609.916 Base-Backbone interact. energy: -3.937 local terms energy: -718.105805 where: bonds (distance) C4'-P energy: -128.016 bonds (distance) P-C4' energy: -135.981 flat angles C4'-P-C4' energy: -153.866 flat angles P-C4'-P energy: -113.000 tors. eta vs tors. theta energy: -187.244 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2081.819491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.819491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.759919 (E_RNA) where: Base-Base interactions energy: -1421.083 where: short stacking energy: -605.202 Base-Backbone interact. energy: -2.970 local terms energy: -666.706516 where: bonds (distance) C4'-P energy: -129.193 bonds (distance) P-C4' energy: -129.430 flat angles C4'-P-C4' energy: -142.770 flat angles P-C4'-P energy: -77.451 tors. eta vs tors. theta energy: -187.863 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1967.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.603093 (E_RNA) where: Base-Base interactions energy: -1296.656 where: short stacking energy: -551.196 Base-Backbone interact. energy: -0.817 local terms energy: -682.129693 where: bonds (distance) C4'-P energy: -133.741 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -142.246 flat angles P-C4'-P energy: -100.631 tors. eta vs tors. theta energy: -171.142 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1888.768441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.768441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.667994 (E_RNA) where: Base-Base interactions energy: -1262.144 where: short stacking energy: -538.152 Base-Backbone interact. energy: -3.970 local terms energy: -624.554484 where: bonds (distance) C4'-P energy: -130.986 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -140.554 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -159.155 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1697.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.896338 (E_RNA) where: Base-Base interactions energy: -1126.263 where: short stacking energy: -467.496 Base-Backbone interact. energy: 1.146 local terms energy: -576.779758 where: bonds (distance) C4'-P energy: -107.598 bonds (distance) P-C4' energy: -119.892 flat angles C4'-P-C4' energy: -130.749 flat angles P-C4'-P energy: -82.164 tors. eta vs tors. theta energy: -136.377 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1519.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.441598 (E_RNA) where: Base-Base interactions energy: -990.165 where: short stacking energy: -405.114 Base-Backbone interact. energy: -4.840 local terms energy: -532.436073 where: bonds (distance) C4'-P energy: -101.170 bonds (distance) P-C4' energy: -115.256 flat angles C4'-P-C4' energy: -134.626 flat angles P-C4'-P energy: -77.197 tors. eta vs tors. theta energy: -104.187 Dist. restrs. and SS energy: 8.342 (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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1328.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.011878 (E_RNA) where: Base-Base interactions energy: -831.742 where: short stacking energy: -361.817 Base-Backbone interact. energy: -3.713 local terms energy: -512.557253 where: bonds (distance) C4'-P energy: -115.714 bonds (distance) P-C4' energy: -121.637 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -76.937 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: 19.904 (S_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: 248 Temperature: 1.350000 Total energy: -1237.598611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.598611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.139654 (E_RNA) where: Base-Base interactions energy: -802.500 where: short stacking energy: -347.184 Base-Backbone interact. energy: -3.830 local terms energy: -452.809141 where: bonds (distance) C4'-P energy: -110.726 bonds (distance) P-C4' energy: -114.766 flat angles C4'-P-C4' energy: -97.772 flat angles P-C4'-P energy: -58.740 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 21.541 (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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2415.723667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.723667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.060424 (E_RNA) where: Base-Base interactions energy: -1654.026 where: short stacking energy: -678.437 Base-Backbone interact. energy: -0.903 local terms energy: -762.131728 where: bonds (distance) C4'-P energy: -147.468 bonds (distance) P-C4' energy: -149.084 flat angles C4'-P-C4' energy: -151.753 flat angles P-C4'-P energy: -99.297 tors. eta vs tors. theta energy: -214.530 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2293.446091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.446091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.931742 (E_RNA) where: Base-Base interactions energy: -1536.943 where: short stacking energy: -647.513 Base-Backbone interact. energy: -3.444 local terms energy: -768.545311 where: bonds (distance) C4'-P energy: -144.043 bonds (distance) P-C4' energy: -149.053 flat angles C4'-P-C4' energy: -154.708 flat angles P-C4'-P energy: -115.446 tors. eta vs tors. theta energy: -205.296 Dist. restrs. and SS energy: 15.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2197.060643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.060643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.385482 (E_RNA) where: Base-Base interactions energy: -1468.446 where: short stacking energy: -643.796 Base-Backbone interact. energy: -4.146 local terms energy: -728.793450 where: bonds (distance) C4'-P energy: -131.605 bonds (distance) P-C4' energy: -142.521 flat angles C4'-P-C4' energy: -162.655 flat angles P-C4'-P energy: -97.017 tors. eta vs tors. theta energy: -194.995 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2113.588953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.588953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.227825 (E_RNA) where: Base-Base interactions energy: -1412.203 where: short stacking energy: -629.567 Base-Backbone interact. energy: -1.627 local terms energy: -703.398279 where: bonds (distance) C4'-P energy: -137.463 bonds (distance) P-C4' energy: -128.126 flat angles C4'-P-C4' energy: -154.286 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -183.968 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1989.956874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.956874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.828373 (E_RNA) where: Base-Base interactions energy: -1351.604 where: short stacking energy: -573.241 Base-Backbone interact. energy: -2.719 local terms energy: -648.505395 where: bonds (distance) C4'-P energy: -109.005 bonds (distance) P-C4' energy: -122.755 flat angles C4'-P-C4' energy: -142.017 flat angles P-C4'-P energy: -102.628 tors. eta vs tors. theta energy: -172.099 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1858.044112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.044112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.366467 (E_RNA) where: Base-Base interactions energy: -1260.483 where: short stacking energy: -523.836 Base-Backbone interact. energy: -2.662 local terms energy: -596.221486 where: bonds (distance) C4'-P energy: -106.845 bonds (distance) P-C4' energy: -122.850 flat angles C4'-P-C4' energy: -144.465 flat angles P-C4'-P energy: -78.328 tors. eta vs tors. theta energy: -143.733 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1693.830676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.830676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.300799 (E_RNA) where: Base-Base interactions energy: -1133.985 where: short stacking energy: -461.797 Base-Backbone interact. energy: -0.527 local terms energy: -564.788911 where: bonds (distance) C4'-P energy: -104.304 bonds (distance) P-C4' energy: -114.765 flat angles C4'-P-C4' energy: -128.753 flat angles P-C4'-P energy: -90.856 tors. eta vs tors. theta energy: -126.111 Dist. restrs. and SS energy: 5.470 (S_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: 249 Temperature: 1.250000 Total energy: -1537.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.341792 (E_RNA) where: Base-Base interactions energy: -1017.373 where: short stacking energy: -437.585 Base-Backbone interact. energy: 0.550 local terms energy: -525.518841 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -109.235 flat angles P-C4'-P energy: -75.762 tors. eta vs tors. theta energy: -113.890 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1283.143078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.143078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.439435 (E_RNA) where: Base-Base interactions energy: -805.066 where: short stacking energy: -334.527 Base-Backbone interact. energy: -1.095 local terms energy: -492.277666 where: bonds (distance) C4'-P energy: -106.487 bonds (distance) P-C4' energy: -126.186 flat angles C4'-P-C4' energy: -119.047 flat angles P-C4'-P energy: -79.723 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 15.296 (S_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: 249 Temperature: 1.350000 Total energy: -1245.505000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.505000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.111164 (E_RNA) where: Base-Base interactions energy: -794.006 where: short stacking energy: -359.697 Base-Backbone interact. energy: -2.020 local terms energy: -459.085452 where: bonds (distance) C4'-P energy: -105.930 bonds (distance) P-C4' energy: -120.389 flat angles C4'-P-C4' energy: -107.412 flat angles P-C4'-P energy: -58.378 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2415.820474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.239691 (E_RNA) where: Base-Base interactions energy: -1644.739 where: short stacking energy: -708.145 Base-Backbone interact. energy: -3.382 local terms energy: -770.118926 where: bonds (distance) C4'-P energy: -151.007 bonds (distance) P-C4' energy: -133.778 flat angles C4'-P-C4' energy: -160.296 flat angles P-C4'-P energy: -103.391 tors. eta vs tors. theta energy: -221.647 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2256.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.659566 (E_RNA) where: Base-Base interactions energy: -1516.601 where: short stacking energy: -643.166 Base-Backbone interact. energy: -3.843 local terms energy: -752.214970 where: bonds (distance) C4'-P energy: -144.669 bonds (distance) P-C4' energy: -144.465 flat angles C4'-P-C4' energy: -154.471 flat angles P-C4'-P energy: -111.579 tors. eta vs tors. theta energy: -197.030 Dist. restrs. and SS energy: 16.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2175.659462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.659462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.023844 (E_RNA) where: Base-Base interactions energy: -1475.160 where: short stacking energy: -617.629 Base-Backbone interact. energy: 0.137 local terms energy: -704.001125 where: bonds (distance) C4'-P energy: -123.573 bonds (distance) P-C4' energy: -135.005 flat angles C4'-P-C4' energy: -154.967 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -182.552 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2116.225691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.225691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.364402 (E_RNA) where: Base-Base interactions energy: -1430.567 where: short stacking energy: -616.249 Base-Backbone interact. energy: 1.504 local terms energy: -689.301840 where: bonds (distance) C4'-P energy: -133.711 bonds (distance) P-C4' energy: -129.003 flat angles C4'-P-C4' energy: -141.626 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -194.806 Dist. restrs. and SS energy: 2.139 (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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2036.251916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.251916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.596695 (E_RNA) where: Base-Base interactions energy: -1371.483 where: short stacking energy: -577.869 Base-Backbone interact. energy: -3.474 local terms energy: -675.639703 where: bonds (distance) C4'-P energy: -134.638 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -142.587 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -182.194 Dist. restrs. and SS energy: 14.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1920.083205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.083205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.671012 (E_RNA) where: Base-Base interactions energy: -1295.005 where: short stacking energy: -529.520 Base-Backbone interact. energy: -1.790 local terms energy: -624.876816 where: bonds (distance) C4'-P energy: -112.798 bonds (distance) P-C4' energy: -122.903 flat angles C4'-P-C4' energy: -140.261 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -156.668 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1745.110107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.110107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.327906 (E_RNA) where: Base-Base interactions energy: -1184.662 where: short stacking energy: -501.628 Base-Backbone interact. energy: -3.356 local terms energy: -562.309548 where: bonds (distance) C4'-P energy: -113.002 bonds (distance) P-C4' energy: -112.139 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -134.676 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1518.766564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.766564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.299153 (E_RNA) where: Base-Base interactions energy: -1011.453 where: short stacking energy: -428.078 Base-Backbone interact. energy: 2.853 local terms energy: -514.698963 where: bonds (distance) C4'-P energy: -96.178 bonds (distance) P-C4' energy: -123.910 flat angles C4'-P-C4' energy: -113.104 flat angles P-C4'-P energy: -86.807 tors. eta vs tors. theta energy: -94.700 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1317.496687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.496687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.690326 (E_RNA) where: Base-Base interactions energy: -839.702 where: short stacking energy: -358.691 Base-Backbone interact. energy: 1.679 local terms energy: -496.666950 where: bonds (distance) C4'-P energy: -109.375 bonds (distance) P-C4' energy: -123.814 flat angles C4'-P-C4' energy: -119.526 flat angles P-C4'-P energy: -77.585 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: 17.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1234.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.022757 (E_RNA) where: Base-Base interactions energy: -824.148 where: short stacking energy: -338.542 Base-Backbone interact. energy: 0.748 local terms energy: -422.622446 where: bonds (distance) C4'-P energy: -91.157 bonds (distance) P-C4' energy: -104.856 flat angles C4'-P-C4' energy: -105.733 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2437.483398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.483398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.896701 (E_RNA) where: Base-Base interactions energy: -1647.486 where: short stacking energy: -673.072 Base-Backbone interact. energy: -5.072 local terms energy: -786.338341 where: bonds (distance) C4'-P energy: -145.163 bonds (distance) P-C4' energy: -140.075 flat angles C4'-P-C4' energy: -168.585 flat angles P-C4'-P energy: -103.892 tors. eta vs tors. theta energy: -228.624 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2238.686803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.686803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.139874 (E_RNA) where: Base-Base interactions energy: -1541.996 where: short stacking energy: -651.242 Base-Backbone interact. energy: -6.626 local terms energy: -705.518467 where: bonds (distance) C4'-P energy: -130.427 bonds (distance) P-C4' energy: -133.266 flat angles C4'-P-C4' energy: -145.701 flat angles P-C4'-P energy: -101.018 tors. eta vs tors. theta energy: -195.106 Dist. restrs. and SS energy: 15.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2165.534191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.534191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.327007 (E_RNA) where: Base-Base interactions energy: -1475.555 where: short stacking energy: -587.096 Base-Backbone interact. energy: 0.352 local terms energy: -694.123419 where: bonds (distance) C4'-P energy: -137.673 bonds (distance) P-C4' energy: -130.299 flat angles C4'-P-C4' energy: -140.728 flat angles P-C4'-P energy: -117.317 tors. eta vs tors. theta energy: -168.107 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2097.802516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.802516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.867060 (E_RNA) where: Base-Base interactions energy: -1439.261 where: short stacking energy: -620.400 Base-Backbone interact. energy: -0.569 local terms energy: -659.037623 where: bonds (distance) C4'-P energy: -114.853 bonds (distance) P-C4' energy: -121.749 flat angles C4'-P-C4' energy: -142.613 flat angles P-C4'-P energy: -96.243 tors. eta vs tors. theta energy: -183.579 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1956.778307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.020246 (E_RNA) where: Base-Base interactions energy: -1320.721 where: short stacking energy: -571.090 Base-Backbone interact. energy: -1.913 local terms energy: -649.386087 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -130.694 flat angles C4'-P-C4' energy: -144.215 flat angles P-C4'-P energy: -74.513 tors. eta vs tors. theta energy: -172.517 Dist. restrs. and SS energy: 15.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1910.094450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.094450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.130679 (E_RNA) where: Base-Base interactions energy: -1324.269 where: short stacking energy: -553.305 Base-Backbone interact. energy: -1.372 local terms energy: -586.490543 where: bonds (distance) C4'-P energy: -93.857 bonds (distance) P-C4' energy: -121.572 flat angles C4'-P-C4' energy: -131.297 flat angles P-C4'-P energy: -76.824 tors. eta vs tors. theta energy: -162.941 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1800.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.864697 (E_RNA) where: Base-Base interactions energy: -1219.878 where: short stacking energy: -509.982 Base-Backbone interact. energy: 2.645 local terms energy: -589.631873 where: bonds (distance) C4'-P energy: -109.311 bonds (distance) P-C4' energy: -124.314 flat angles C4'-P-C4' energy: -112.803 flat angles P-C4'-P energy: -93.095 tors. eta vs tors. theta energy: -150.109 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1514.735560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.735560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.916411 (E_RNA) where: Base-Base interactions energy: -1011.722 where: short stacking energy: -435.250 Base-Backbone interact. energy: 1.442 local terms energy: -508.636245 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -119.323 flat angles C4'-P-C4' energy: -107.690 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -98.438 Dist. restrs. and SS energy: 4.181 (S_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: 251 Temperature: 1.300000 Total energy: -1235.039154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.039154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.333396 (E_RNA) where: Base-Base interactions energy: -792.876 where: short stacking energy: -318.393 Base-Backbone interact. energy: 7.157 local terms energy: -470.614699 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -118.999 flat angles C4'-P-C4' energy: -106.059 flat angles P-C4'-P energy: -68.259 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 21.294 (S_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: 251 Temperature: 1.350000 Total energy: -1257.881720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.881720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.323502 (E_RNA) where: Base-Base interactions energy: -832.565 where: short stacking energy: -346.360 Base-Backbone interact. energy: 0.998 local terms energy: -440.757304 where: bonds (distance) C4'-P energy: -88.641 bonds (distance) P-C4' energy: -124.432 flat angles C4'-P-C4' energy: -112.796 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -60.969 Dist. restrs. and SS energy: 14.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2456.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.533167 (E_RNA) where: Base-Base interactions energy: -1692.621 where: short stacking energy: -713.373 Base-Backbone interact. energy: -4.960 local terms energy: -760.951628 where: bonds (distance) C4'-P energy: -128.038 bonds (distance) P-C4' energy: -138.794 flat angles C4'-P-C4' energy: -155.376 flat angles P-C4'-P energy: -113.837 tors. eta vs tors. theta energy: -224.908 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2253.214481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.214481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.900316 (E_RNA) where: Base-Base interactions energy: -1522.139 where: short stacking energy: -670.473 Base-Backbone interact. energy: -5.937 local terms energy: -737.824801 where: bonds (distance) C4'-P energy: -136.476 bonds (distance) P-C4' energy: -138.466 flat angles C4'-P-C4' energy: -153.629 flat angles P-C4'-P energy: -100.414 tors. eta vs tors. theta energy: -208.839 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2182.234985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.234985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.257862 (E_RNA) where: Base-Base interactions energy: -1483.003 where: short stacking energy: -618.377 Base-Backbone interact. energy: 4.486 local terms energy: -708.740566 where: bonds (distance) C4'-P energy: -137.993 bonds (distance) P-C4' energy: -135.971 flat angles C4'-P-C4' energy: -146.368 flat angles P-C4'-P energy: -102.207 tors. eta vs tors. theta energy: -186.200 Dist. restrs. and SS energy: 5.023 (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: 252 Temperature: 1.050000 Total energy: -2089.906136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.906136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.889397 (E_RNA) where: Base-Base interactions energy: -1412.736 where: short stacking energy: -635.763 Base-Backbone interact. energy: 1.300 local terms energy: -679.453157 where: bonds (distance) C4'-P energy: -111.488 bonds (distance) P-C4' energy: -125.626 flat angles C4'-P-C4' energy: -155.839 flat angles P-C4'-P energy: -90.440 tors. eta vs tors. theta energy: -196.061 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1982.343162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.343162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.367657 (E_RNA) where: Base-Base interactions energy: -1316.607 where: short stacking energy: -543.683 Base-Backbone interact. energy: -2.405 local terms energy: -679.355563 where: bonds (distance) C4'-P energy: -126.726 bonds (distance) P-C4' energy: -136.870 flat angles C4'-P-C4' energy: -142.139 flat angles P-C4'-P energy: -100.311 tors. eta vs tors. theta energy: -173.310 Dist. restrs. and SS energy: 16.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1896.111931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.111931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.396839 (E_RNA) where: Base-Base interactions energy: -1297.286 where: short stacking energy: -509.834 Base-Backbone interact. energy: -1.646 local terms energy: -599.465227 where: bonds (distance) C4'-P energy: -126.994 bonds (distance) P-C4' energy: -118.655 flat angles C4'-P-C4' energy: -143.379 flat angles P-C4'-P energy: -75.803 tors. eta vs tors. theta energy: -134.635 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1752.897920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.897920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.515481 (E_RNA) where: Base-Base interactions energy: -1162.688 where: short stacking energy: -482.939 Base-Backbone interact. energy: 4.265 local terms energy: -600.092743 where: bonds (distance) C4'-P energy: -118.738 bonds (distance) P-C4' energy: -128.355 flat angles C4'-P-C4' energy: -124.821 flat angles P-C4'-P energy: -91.721 tors. eta vs tors. theta energy: -136.458 Dist. restrs. and SS energy: 5.618 (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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1494.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.070167 (E_RNA) where: Base-Base interactions energy: -978.018 where: short stacking energy: -419.065 Base-Backbone interact. energy: -1.641 local terms energy: -529.411642 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -117.753 flat angles C4'-P-C4' energy: -119.439 flat angles P-C4'-P energy: -80.814 tors. eta vs tors. theta energy: -108.089 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1254.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.024836 (E_RNA) where: Base-Base interactions energy: -798.345 where: short stacking energy: -314.346 Base-Backbone interact. energy: 4.316 local terms energy: -475.995953 where: bonds (distance) C4'-P energy: -120.858 bonds (distance) P-C4' energy: -121.902 flat angles C4'-P-C4' energy: -114.463 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 15.676 (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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1281.360953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.360953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.611984 (E_RNA) where: Base-Base interactions energy: -846.093 where: short stacking energy: -352.960 Base-Backbone interact. energy: 0.380 local terms energy: -444.899188 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -100.939 flat angles C4'-P-C4' energy: -98.278 flat angles P-C4'-P energy: -63.145 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2437.661005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.661005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.902053 (E_RNA) where: Base-Base interactions energy: -1667.592 where: short stacking energy: -710.648 Base-Backbone interact. energy: -2.849 local terms energy: -768.460547 where: bonds (distance) C4'-P energy: -144.764 bonds (distance) P-C4' energy: -140.618 flat angles C4'-P-C4' energy: -162.316 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -227.277 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2265.132953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.132953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.397640 (E_RNA) where: Base-Base interactions energy: -1540.061 where: short stacking energy: -689.619 Base-Backbone interact. energy: -4.822 local terms energy: -736.514683 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -156.402 flat angles P-C4'-P energy: -114.963 tors. eta vs tors. theta energy: -208.085 Dist. restrs. and SS energy: 16.265 (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: 253 Temperature: 1.000000 Total energy: -2206.491069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.491069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.865906 (E_RNA) where: Base-Base interactions energy: -1480.770 where: short stacking energy: -623.053 Base-Backbone interact. energy: -0.359 local terms energy: -729.736672 where: bonds (distance) C4'-P energy: -138.147 bonds (distance) P-C4' energy: -139.852 flat angles C4'-P-C4' energy: -153.698 flat angles P-C4'-P energy: -110.330 tors. eta vs tors. theta energy: -187.710 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2124.433114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.433114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.855621 (E_RNA) where: Base-Base interactions energy: -1440.927 where: short stacking energy: -609.540 Base-Backbone interact. energy: 5.094 local terms energy: -690.022510 where: bonds (distance) C4'-P energy: -130.746 bonds (distance) P-C4' energy: -124.086 flat angles C4'-P-C4' energy: -156.378 flat angles P-C4'-P energy: -101.504 tors. eta vs tors. theta energy: -177.309 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2006.621437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.621437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.110607 (E_RNA) where: Base-Base interactions energy: -1356.336 where: short stacking energy: -600.244 Base-Backbone interact. energy: -3.527 local terms energy: -656.248048 where: bonds (distance) C4'-P energy: -130.323 bonds (distance) P-C4' energy: -121.075 flat angles C4'-P-C4' energy: -125.036 flat angles P-C4'-P energy: -87.207 tors. eta vs tors. theta energy: -192.608 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1865.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.653196 (E_RNA) where: Base-Base interactions energy: -1258.735 where: short stacking energy: -527.500 Base-Backbone interact. energy: -4.361 local terms energy: -604.557236 where: bonds (distance) C4'-P energy: -108.301 bonds (distance) P-C4' energy: -130.240 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -79.299 tors. eta vs tors. theta energy: -150.961 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1696.021042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.021042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.789084 (E_RNA) where: Base-Base interactions energy: -1127.160 where: short stacking energy: -470.669 Base-Backbone interact. energy: -0.656 local terms energy: -574.972747 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -101.584 flat angles C4'-P-C4' energy: -128.170 flat angles P-C4'-P energy: -89.449 tors. eta vs tors. theta energy: -129.972 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1475.884241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.884241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.421280 (E_RNA) where: Base-Base interactions energy: -962.299 where: short stacking energy: -419.772 Base-Backbone interact. energy: 0.573 local terms energy: -525.695215 where: bonds (distance) C4'-P energy: -97.713 bonds (distance) P-C4' energy: -111.632 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -80.147 tors. eta vs tors. theta energy: -111.752 Dist. restrs. and SS energy: 11.537 (S_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: 253 Temperature: 1.300000 Total energy: -1290.238340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.238340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.206573 (E_RNA) where: Base-Base interactions energy: -849.142 where: short stacking energy: -360.817 Base-Backbone interact. energy: 5.422 local terms energy: -478.486180 where: bonds (distance) C4'-P energy: -103.972 bonds (distance) P-C4' energy: -126.547 flat angles C4'-P-C4' energy: -115.072 flat angles P-C4'-P energy: -78.733 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 31.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1224.467604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.467604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.931425 (E_RNA) where: Base-Base interactions energy: -808.533 where: short stacking energy: -320.324 Base-Backbone interact. energy: 7.980 local terms energy: -444.378500 where: bonds (distance) C4'-P energy: -111.801 bonds (distance) P-C4' energy: -102.307 flat angles C4'-P-C4' energy: -114.620 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 20.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2445.049914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.049914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.434610 (E_RNA) where: Base-Base interactions energy: -1665.034 where: short stacking energy: -697.907 Base-Backbone interact. energy: -5.114 local terms energy: -776.286256 where: bonds (distance) C4'-P energy: -142.158 bonds (distance) P-C4' energy: -137.932 flat angles C4'-P-C4' energy: -169.939 flat angles P-C4'-P energy: -107.117 tors. eta vs tors. theta energy: -219.140 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2267.944022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.944022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.977921 (E_RNA) where: Base-Base interactions energy: -1528.567 where: short stacking energy: -680.880 Base-Backbone interact. energy: -2.467 local terms energy: -746.943448 where: bonds (distance) C4'-P energy: -121.280 bonds (distance) P-C4' energy: -153.941 flat angles C4'-P-C4' energy: -150.042 flat angles P-C4'-P energy: -108.621 tors. eta vs tors. theta energy: -213.059 Dist. restrs. and SS energy: 10.034 (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: 254 Temperature: 1.000000 Total energy: -2199.336739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.336739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.039985 (E_RNA) where: Base-Base interactions energy: -1493.500 where: short stacking energy: -632.328 Base-Backbone interact. energy: -1.251 local terms energy: -710.288405 where: bonds (distance) C4'-P energy: -132.218 bonds (distance) P-C4' energy: -128.467 flat angles C4'-P-C4' energy: -160.197 flat angles P-C4'-P energy: -99.568 tors. eta vs tors. theta energy: -189.838 Dist. restrs. and SS energy: 5.703 (S_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: 254 Temperature: 1.050000 Total energy: -2094.934073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.305154 (E_RNA) where: Base-Base interactions energy: -1419.098 where: short stacking energy: -603.404 Base-Backbone interact. energy: 0.152 local terms energy: -677.359644 where: bonds (distance) C4'-P energy: -129.511 bonds (distance) P-C4' energy: -114.018 flat angles C4'-P-C4' energy: -146.686 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -186.826 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1998.127880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.127880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.387181 (E_RNA) where: Base-Base interactions energy: -1354.378 where: short stacking energy: -587.184 Base-Backbone interact. energy: 1.777 local terms energy: -658.786404 where: bonds (distance) C4'-P energy: -117.431 bonds (distance) P-C4' energy: -129.420 flat angles C4'-P-C4' energy: -149.417 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: -171.570 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1834.070116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.070116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.701932 (E_RNA) where: Base-Base interactions energy: -1250.122 where: short stacking energy: -510.527 Base-Backbone interact. energy: -4.048 local terms energy: -582.531572 where: bonds (distance) C4'-P energy: -117.429 bonds (distance) P-C4' energy: -115.893 flat angles C4'-P-C4' energy: -123.820 flat angles P-C4'-P energy: -83.115 tors. eta vs tors. theta energy: -142.274 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1649.339204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.339204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.313217 (E_RNA) where: Base-Base interactions energy: -1089.155 where: short stacking energy: -447.789 Base-Backbone interact. energy: -5.877 local terms energy: -565.281988 where: bonds (distance) C4'-P energy: -129.384 bonds (distance) P-C4' energy: -118.480 flat angles C4'-P-C4' energy: -132.568 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -112.540 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1507.323216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.823755 (E_RNA) where: Base-Base interactions energy: -954.684 where: short stacking energy: -420.863 Base-Backbone interact. energy: 1.347 local terms energy: -562.486396 where: bonds (distance) C4'-P energy: -114.665 bonds (distance) P-C4' energy: -134.126 flat angles C4'-P-C4' energy: -131.975 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -101.469 Dist. restrs. and SS energy: 8.501 (S_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: 254 Temperature: 1.300000 Total energy: -1313.508878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.508878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.630730 (E_RNA) where: Base-Base interactions energy: -847.554 where: short stacking energy: -370.138 Base-Backbone interact. energy: -3.062 local terms energy: -472.014848 where: bonds (distance) C4'-P energy: -102.297 bonds (distance) P-C4' energy: -106.659 flat angles C4'-P-C4' energy: -115.701 flat angles P-C4'-P energy: -67.979 tors. eta vs tors. theta energy: -79.379 Dist. restrs. and SS energy: 9.122 (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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1178.952509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.168076 (E_RNA) where: Base-Base interactions energy: -742.433 where: short stacking energy: -327.264 Base-Backbone interact. energy: -1.606 local terms energy: -450.129219 where: bonds (distance) C4'-P energy: -118.791 bonds (distance) P-C4' energy: -132.026 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 15.216 (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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2419.628144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.628144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.426255 (E_RNA) where: Base-Base interactions energy: -1650.708 where: short stacking energy: -711.375 Base-Backbone interact. energy: -4.244 local terms energy: -766.474584 where: bonds (distance) C4'-P energy: -129.717 bonds (distance) P-C4' energy: -144.357 flat angles C4'-P-C4' energy: -159.513 flat angles P-C4'-P energy: -110.658 tors. eta vs tors. theta energy: -222.230 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2269.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.391136 (E_RNA) where: Base-Base interactions energy: -1572.148 where: short stacking energy: -660.719 Base-Backbone interact. energy: -4.077 local terms energy: -697.166224 where: bonds (distance) C4'-P energy: -126.434 bonds (distance) P-C4' energy: -123.987 flat angles C4'-P-C4' energy: -153.201 flat angles P-C4'-P energy: -102.418 tors. eta vs tors. theta energy: -191.125 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2222.843231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.843231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.184468 (E_RNA) where: Base-Base interactions energy: -1515.111 where: short stacking energy: -669.315 Base-Backbone interact. energy: -3.339 local terms energy: -715.734765 where: bonds (distance) C4'-P energy: -135.164 bonds (distance) P-C4' energy: -144.445 flat angles C4'-P-C4' energy: -142.382 flat angles P-C4'-P energy: -91.976 tors. eta vs tors. theta energy: -201.768 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2086.630335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.630335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.573447 (E_RNA) where: Base-Base interactions energy: -1379.981 where: short stacking energy: -580.376 Base-Backbone interact. energy: 0.015 local terms energy: -708.606872 where: bonds (distance) C4'-P energy: -145.363 bonds (distance) P-C4' energy: -143.906 flat angles C4'-P-C4' energy: -135.307 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -191.632 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1976.080785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.615470 (E_RNA) where: Base-Base interactions energy: -1345.353 where: short stacking energy: -572.804 Base-Backbone interact. energy: -2.297 local terms energy: -644.965550 where: bonds (distance) C4'-P energy: -106.043 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -146.107 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -176.011 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1914.969802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.969802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.521438 (E_RNA) where: Base-Base interactions energy: -1285.779 where: short stacking energy: -529.685 Base-Backbone interact. energy: -0.845 local terms energy: -630.897225 where: bonds (distance) C4'-P energy: -127.797 bonds (distance) P-C4' energy: -130.675 flat angles C4'-P-C4' energy: -124.280 flat angles P-C4'-P energy: -95.880 tors. eta vs tors. theta energy: -152.265 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1712.475861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.475861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.684207 (E_RNA) where: Base-Base interactions energy: -1148.000 where: short stacking energy: -490.383 Base-Backbone interact. energy: -3.361 local terms energy: -572.323319 where: bonds (distance) C4'-P energy: -113.952 bonds (distance) P-C4' energy: -125.230 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -77.748 tors. eta vs tors. theta energy: -129.131 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1493.548762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.548762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.567809 (E_RNA) where: Base-Base interactions energy: -967.415 where: short stacking energy: -407.495 Base-Backbone interact. energy: 0.494 local terms energy: -537.647176 where: bonds (distance) C4'-P energy: -111.955 bonds (distance) P-C4' energy: -115.042 flat angles C4'-P-C4' energy: -123.294 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -97.251 Dist. restrs. and SS energy: 11.019 (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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1346.211193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.211193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.670565 (E_RNA) where: Base-Base interactions energy: -897.864 where: short stacking energy: -385.995 Base-Backbone interact. energy: -1.605 local terms energy: -456.201597 where: bonds (distance) C4'-P energy: -123.844 bonds (distance) P-C4' energy: -115.644 flat angles C4'-P-C4' energy: -84.396 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1172.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.166823 (E_RNA) where: Base-Base interactions energy: -776.475 where: short stacking energy: -307.575 Base-Backbone interact. energy: -1.502 local terms energy: -406.190380 where: bonds (distance) C4'-P energy: -90.896 bonds (distance) P-C4' energy: -103.929 flat angles C4'-P-C4' energy: -128.835 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 12.151 (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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2441.778596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.778596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.942309 (E_RNA) where: Base-Base interactions energy: -1673.994 where: short stacking energy: -680.944 Base-Backbone interact. energy: -0.374 local terms energy: -768.573472 where: bonds (distance) C4'-P energy: -139.799 bonds (distance) P-C4' energy: -145.600 flat angles C4'-P-C4' energy: -155.628 flat angles P-C4'-P energy: -109.345 tors. eta vs tors. theta energy: -218.201 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2286.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.589891 (E_RNA) where: Base-Base interactions energy: -1553.718 where: short stacking energy: -646.654 Base-Backbone interact. energy: -1.912 local terms energy: -734.959854 where: bonds (distance) C4'-P energy: -139.113 bonds (distance) P-C4' energy: -140.883 flat angles C4'-P-C4' energy: -148.204 flat angles P-C4'-P energy: -112.929 tors. eta vs tors. theta energy: -193.831 Dist. restrs. and SS energy: 4.136 (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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2222.415268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.415268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.943693 (E_RNA) where: Base-Base interactions energy: -1512.765 where: short stacking energy: -632.537 Base-Backbone interact. energy: 2.475 local terms energy: -722.653271 where: bonds (distance) C4'-P energy: -137.277 bonds (distance) P-C4' energy: -127.619 flat angles C4'-P-C4' energy: -155.791 flat angles P-C4'-P energy: -105.848 tors. eta vs tors. theta energy: -196.118 Dist. restrs. and SS energy: 10.528 (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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2074.376190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.376190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.642137 (E_RNA) where: Base-Base interactions energy: -1424.127 where: short stacking energy: -581.259 Base-Backbone interact. energy: -3.755 local terms energy: -648.759895 where: bonds (distance) C4'-P energy: -121.897 bonds (distance) P-C4' energy: -124.773 flat angles C4'-P-C4' energy: -145.709 flat angles P-C4'-P energy: -82.805 tors. eta vs tors. theta energy: -173.577 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1992.045271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.045271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.312259 (E_RNA) where: Base-Base interactions energy: -1356.483 where: short stacking energy: -558.427 Base-Backbone interact. energy: -4.227 local terms energy: -639.601855 where: bonds (distance) C4'-P energy: -116.239 bonds (distance) P-C4' energy: -122.391 flat angles C4'-P-C4' energy: -140.796 flat angles P-C4'-P energy: -102.655 tors. eta vs tors. theta energy: -157.521 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1885.348251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.348251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.949733 (E_RNA) where: Base-Base interactions energy: -1258.532 where: short stacking energy: -527.103 Base-Backbone interact. energy: -3.189 local terms energy: -625.228362 where: bonds (distance) C4'-P energy: -135.192 bonds (distance) P-C4' energy: -113.653 flat angles C4'-P-C4' energy: -139.099 flat angles P-C4'-P energy: -89.229 tors. eta vs tors. theta energy: -148.054 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1731.413571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.413571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.168784 (E_RNA) where: Base-Base interactions energy: -1170.860 where: short stacking energy: -524.012 Base-Backbone interact. energy: 0.324 local terms energy: -570.633148 where: bonds (distance) C4'-P energy: -88.136 bonds (distance) P-C4' energy: -125.735 flat angles C4'-P-C4' energy: -131.886 flat angles P-C4'-P energy: -71.138 tors. eta vs tors. theta energy: -153.738 Dist. restrs. and SS energy: 9.755 (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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1457.571731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.571731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.640956 (E_RNA) where: Base-Base interactions energy: -929.277 where: short stacking energy: -411.726 Base-Backbone interact. energy: 0.711 local terms energy: -539.075333 where: bonds (distance) C4'-P energy: -117.061 bonds (distance) P-C4' energy: -126.628 flat angles C4'-P-C4' energy: -112.777 flat angles P-C4'-P energy: -83.448 tors. eta vs tors. theta energy: -99.161 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1313.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.157737 (E_RNA) where: Base-Base interactions energy: -852.338 where: short stacking energy: -372.590 Base-Backbone interact. energy: -4.462 local terms energy: -469.357718 where: bonds (distance) C4'-P energy: -113.207 bonds (distance) P-C4' energy: -114.800 flat angles C4'-P-C4' energy: -118.664 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -85.799 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1121.685700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.685700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.303953 (E_RNA) where: Base-Base interactions energy: -715.144 where: short stacking energy: -309.697 Base-Backbone interact. energy: -3.877 local terms energy: -429.282825 where: bonds (distance) C4'-P energy: -85.982 bonds (distance) P-C4' energy: -120.461 flat angles C4'-P-C4' energy: -108.804 flat angles P-C4'-P energy: -58.910 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 26.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2416.651527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.651527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.053744 (E_RNA) where: Base-Base interactions energy: -1658.420 where: short stacking energy: -668.290 Base-Backbone interact. energy: -1.167 local terms energy: -758.466273 where: bonds (distance) C4'-P energy: -145.801 bonds (distance) P-C4' energy: -143.462 flat angles C4'-P-C4' energy: -158.317 flat angles P-C4'-P energy: -97.134 tors. eta vs tors. theta energy: -213.751 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2260.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.875302 (E_RNA) where: Base-Base interactions energy: -1544.215 where: short stacking energy: -619.863 Base-Backbone interact. energy: 0.247 local terms energy: -720.906753 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -131.308 flat angles C4'-P-C4' energy: -149.841 flat angles P-C4'-P energy: -102.052 tors. eta vs tors. theta energy: -196.505 Dist. restrs. and SS energy: 3.897 (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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2200.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.938278 (E_RNA) where: Base-Base interactions energy: -1478.498 where: short stacking energy: -654.120 Base-Backbone interact. energy: -4.916 local terms energy: -728.523851 where: bonds (distance) C4'-P energy: -134.087 bonds (distance) P-C4' energy: -118.867 flat angles C4'-P-C4' energy: -162.073 flat angles P-C4'-P energy: -108.284 tors. eta vs tors. theta energy: -205.212 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2089.744498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.744498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.561140 (E_RNA) where: Base-Base interactions energy: -1421.943 where: short stacking energy: -613.129 Base-Backbone interact. energy: -0.441 local terms energy: -669.177152 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -135.858 flat angles P-C4'-P energy: -93.745 tors. eta vs tors. theta energy: -180.145 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1967.474785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.474785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.862739 (E_RNA) where: Base-Base interactions energy: -1347.667 where: short stacking energy: -582.956 Base-Backbone interact. energy: 1.482 local terms energy: -629.677911 where: bonds (distance) C4'-P energy: -120.286 bonds (distance) P-C4' energy: -122.840 flat angles C4'-P-C4' energy: -140.648 flat angles P-C4'-P energy: -78.304 tors. eta vs tors. theta energy: -167.600 Dist. restrs. and SS energy: 8.388 (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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1853.843581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.843581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.848760 (E_RNA) where: Base-Base interactions energy: -1239.301 where: short stacking energy: -537.439 Base-Backbone interact. energy: -2.096 local terms energy: -614.451473 where: bonds (distance) C4'-P energy: -117.660 bonds (distance) P-C4' energy: -124.700 flat angles C4'-P-C4' energy: -132.833 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -148.167 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1726.939777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.939777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.864455 (E_RNA) where: Base-Base interactions energy: -1147.309 where: short stacking energy: -506.994 Base-Backbone interact. energy: -1.411 local terms energy: -589.145088 where: bonds (distance) C4'-P energy: -117.058 bonds (distance) P-C4' energy: -115.024 flat angles C4'-P-C4' energy: -136.541 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -139.931 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1470.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.353460 (E_RNA) where: Base-Base interactions energy: -947.841 where: short stacking energy: -415.080 Base-Backbone interact. energy: 0.682 local terms energy: -536.195214 where: bonds (distance) C4'-P energy: -86.269 bonds (distance) P-C4' energy: -132.654 flat angles C4'-P-C4' energy: -140.722 flat angles P-C4'-P energy: -78.562 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1409.502116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.502116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.874742 (E_RNA) where: Base-Base interactions energy: -879.618 where: short stacking energy: -386.695 Base-Backbone interact. energy: -1.474 local terms energy: -537.782800 where: bonds (distance) C4'-P energy: -109.128 bonds (distance) P-C4' energy: -124.070 flat angles C4'-P-C4' energy: -136.686 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -99.157 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1261.580546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.580546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.356156 (E_RNA) where: Base-Base interactions energy: -775.067 where: short stacking energy: -331.577 Base-Backbone interact. energy: 0.621 local terms energy: -503.909342 where: bonds (distance) C4'-P energy: -114.608 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -124.731 flat angles P-C4'-P energy: -76.876 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 16.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2456.546174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.546174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.258940 (E_RNA) where: Base-Base interactions energy: -1682.072 where: short stacking energy: -721.624 Base-Backbone interact. energy: -2.126 local terms energy: -774.061334 where: bonds (distance) C4'-P energy: -137.968 bonds (distance) P-C4' energy: -136.114 flat angles C4'-P-C4' energy: -158.283 flat angles P-C4'-P energy: -112.733 tors. eta vs tors. theta energy: -228.963 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2312.895088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.895088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.171984 (E_RNA) where: Base-Base interactions energy: -1596.642 where: short stacking energy: -661.807 Base-Backbone interact. energy: -5.742 local terms energy: -714.788260 where: bonds (distance) C4'-P energy: -128.927 bonds (distance) P-C4' energy: -135.098 flat angles C4'-P-C4' energy: -148.843 flat angles P-C4'-P energy: -107.734 tors. eta vs tors. theta energy: -194.186 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2250.292118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.292118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.624840 (E_RNA) where: Base-Base interactions energy: -1536.579 where: short stacking energy: -664.138 Base-Backbone interact. energy: -3.488 local terms energy: -725.557256 where: bonds (distance) C4'-P energy: -117.996 bonds (distance) P-C4' energy: -139.677 flat angles C4'-P-C4' energy: -151.426 flat angles P-C4'-P energy: -105.854 tors. eta vs tors. theta energy: -210.604 Dist. restrs. and SS energy: 15.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2095.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.307721 (E_RNA) where: Base-Base interactions energy: -1402.158 where: short stacking energy: -620.141 Base-Backbone interact. energy: -1.997 local terms energy: -693.151863 where: bonds (distance) C4'-P energy: -138.940 bonds (distance) P-C4' energy: -123.484 flat angles C4'-P-C4' energy: -157.954 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -180.318 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1964.078107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.078107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.470157 (E_RNA) where: Base-Base interactions energy: -1336.563 where: short stacking energy: -559.747 Base-Backbone interact. energy: -5.199 local terms energy: -633.708493 where: bonds (distance) C4'-P energy: -126.693 bonds (distance) P-C4' energy: -106.215 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -93.474 tors. eta vs tors. theta energy: -164.375 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1821.108967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.108967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.390654 (E_RNA) where: Base-Base interactions energy: -1240.349 where: short stacking energy: -514.108 Base-Backbone interact. energy: -2.638 local terms energy: -580.404204 where: bonds (distance) C4'-P energy: -116.035 bonds (distance) P-C4' energy: -119.338 flat angles C4'-P-C4' energy: -125.975 flat angles P-C4'-P energy: -65.685 tors. eta vs tors. theta energy: -153.371 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1675.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.004897 (E_RNA) where: Base-Base interactions energy: -1082.252 where: short stacking energy: -476.886 Base-Backbone interact. energy: 3.641 local terms energy: -604.393919 where: bonds (distance) C4'-P energy: -118.781 bonds (distance) P-C4' energy: -123.869 flat angles C4'-P-C4' energy: -129.906 flat angles P-C4'-P energy: -92.213 tors. eta vs tors. theta energy: -139.625 Dist. restrs. and SS energy: 7.739 (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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1446.949453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.949453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.573535 (E_RNA) where: Base-Base interactions energy: -938.406 where: short stacking energy: -409.351 Base-Backbone interact. energy: -2.484 local terms energy: -519.683267 where: bonds (distance) C4'-P energy: -111.696 bonds (distance) P-C4' energy: -102.999 flat angles C4'-P-C4' energy: -104.966 flat angles P-C4'-P energy: -96.026 tors. eta vs tors. theta energy: -103.995 Dist. restrs. and SS energy: 13.624 (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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1353.052361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.052361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.699388 (E_RNA) where: Base-Base interactions energy: -875.784 where: short stacking energy: -380.690 Base-Backbone interact. energy: -1.195 local terms energy: -488.720192 where: bonds (distance) C4'-P energy: -90.161 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -94.846 flat angles P-C4'-P energy: -76.091 tors. eta vs tors. theta energy: -98.102 Dist. restrs. and SS energy: 12.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1322.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.398846 (E_RNA) where: Base-Base interactions energy: -867.155 where: short stacking energy: -366.709 Base-Backbone interact. energy: 6.563 local terms energy: -478.806354 where: bonds (distance) C4'-P energy: -102.962 bonds (distance) P-C4' energy: -112.305 flat angles C4'-P-C4' energy: -106.826 flat angles P-C4'-P energy: -73.752 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2455.927447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.927447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.143562 (E_RNA) where: Base-Base interactions energy: -1676.315 where: short stacking energy: -692.621 Base-Backbone interact. energy: -3.303 local terms energy: -778.526057 where: bonds (distance) C4'-P energy: -138.861 bonds (distance) P-C4' energy: -147.331 flat angles C4'-P-C4' energy: -161.848 flat angles P-C4'-P energy: -112.930 tors. eta vs tors. theta energy: -217.556 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2283.306558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.306558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.195578 (E_RNA) where: Base-Base interactions energy: -1570.662 where: short stacking energy: -642.954 Base-Backbone interact. energy: -1.969 local terms energy: -715.564870 where: bonds (distance) C4'-P energy: -133.249 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -149.587 flat angles P-C4'-P energy: -110.236 tors. eta vs tors. theta energy: -186.514 Dist. restrs. and SS energy: 4.889 (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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2210.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.355335 (E_RNA) where: Base-Base interactions energy: -1508.515 where: short stacking energy: -667.372 Base-Backbone interact. energy: -7.034 local terms energy: -707.806331 where: bonds (distance) C4'-P energy: -138.770 bonds (distance) P-C4' energy: -124.521 flat angles C4'-P-C4' energy: -151.872 flat angles P-C4'-P energy: -88.608 tors. eta vs tors. theta energy: -204.035 Dist. restrs. and SS energy: 13.171 (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: 259 Temperature: 1.050000 Total energy: -2089.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.197996 (E_RNA) where: Base-Base interactions energy: -1413.840 where: short stacking energy: -622.754 Base-Backbone interact. energy: -0.257 local terms energy: -678.101505 where: bonds (distance) C4'-P energy: -123.361 bonds (distance) P-C4' energy: -129.431 flat angles C4'-P-C4' energy: -148.463 flat angles P-C4'-P energy: -97.071 tors. eta vs tors. theta energy: -179.776 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2033.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.559434 (E_RNA) where: Base-Base interactions energy: -1373.615 where: short stacking energy: -583.860 Base-Backbone interact. energy: -3.142 local terms energy: -663.803092 where: bonds (distance) C4'-P energy: -134.974 bonds (distance) P-C4' energy: -108.434 flat angles C4'-P-C4' energy: -144.235 flat angles P-C4'-P energy: -101.514 tors. eta vs tors. theta energy: -174.646 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1821.771527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.771527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.094425 (E_RNA) where: Base-Base interactions energy: -1234.252 where: short stacking energy: -496.155 Base-Backbone interact. energy: -1.927 local terms energy: -588.915217 where: bonds (distance) C4'-P energy: -114.342 bonds (distance) P-C4' energy: -130.493 flat angles C4'-P-C4' energy: -134.299 flat angles P-C4'-P energy: -82.494 tors. eta vs tors. theta energy: -127.288 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1696.829916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.829916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.651352 (E_RNA) where: Base-Base interactions energy: -1126.396 where: short stacking energy: -488.278 Base-Backbone interact. energy: -2.808 local terms energy: -583.447640 where: bonds (distance) C4'-P energy: -112.540 bonds (distance) P-C4' energy: -112.723 flat angles C4'-P-C4' energy: -138.821 flat angles P-C4'-P energy: -81.645 tors. eta vs tors. theta energy: -137.718 Dist. restrs. and SS energy: 15.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1442.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.644701 (E_RNA) where: Base-Base interactions energy: -950.602 where: short stacking energy: -427.959 Base-Backbone interact. energy: 0.304 local terms energy: -508.346249 where: bonds (distance) C4'-P energy: -103.590 bonds (distance) P-C4' energy: -109.047 flat angles C4'-P-C4' energy: -129.811 flat angles P-C4'-P energy: -64.461 tors. eta vs tors. theta energy: -101.437 Dist. restrs. and SS energy: 16.275 (S_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: 259 Temperature: 1.300000 Total energy: -1282.570839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.570839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.980287 (E_RNA) where: Base-Base interactions energy: -817.232 where: short stacking energy: -335.133 Base-Backbone interact. energy: -0.928 local terms energy: -480.820171 where: bonds (distance) C4'-P energy: -124.192 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -120.152 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 16.409 (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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1238.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.385528 (E_RNA) where: Base-Base interactions energy: -796.041 where: short stacking energy: -354.426 Base-Backbone interact. energy: -0.224 local terms energy: -462.120118 where: bonds (distance) C4'-P energy: -106.673 bonds (distance) P-C4' energy: -99.975 flat angles C4'-P-C4' energy: -115.336 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: 20.353 (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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2433.441633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.441633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.455543 (E_RNA) where: Base-Base interactions energy: -1688.476 where: short stacking energy: -697.156 Base-Backbone interact. energy: -1.256 local terms energy: -745.722986 where: bonds (distance) C4'-P energy: -128.256 bonds (distance) P-C4' energy: -135.267 flat angles C4'-P-C4' energy: -159.914 flat angles P-C4'-P energy: -104.028 tors. eta vs tors. theta energy: -218.258 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2252.061210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.061210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.517240 (E_RNA) where: Base-Base interactions energy: -1533.018 where: short stacking energy: -640.458 Base-Backbone interact. energy: -3.358 local terms energy: -722.141309 where: bonds (distance) C4'-P energy: -140.433 bonds (distance) P-C4' energy: -136.666 flat angles C4'-P-C4' energy: -155.716 flat angles P-C4'-P energy: -93.627 tors. eta vs tors. theta energy: -195.699 Dist. restrs. and SS energy: 6.456 (S_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: 260 Temperature: 1.000000 Total energy: -2216.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.116676 (E_RNA) where: Base-Base interactions energy: -1499.087 where: short stacking energy: -661.422 Base-Backbone interact. energy: -1.078 local terms energy: -729.951577 where: bonds (distance) C4'-P energy: -142.427 bonds (distance) P-C4' energy: -117.439 flat angles C4'-P-C4' energy: -165.628 flat angles P-C4'-P energy: -103.340 tors. eta vs tors. theta energy: -201.118 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2065.194710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.194710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.856180 (E_RNA) where: Base-Base interactions energy: -1374.583 where: short stacking energy: -573.162 Base-Backbone interact. energy: -6.706 local terms energy: -688.567964 where: bonds (distance) C4'-P energy: -138.608 bonds (distance) P-C4' energy: -140.979 flat angles C4'-P-C4' energy: -136.279 flat angles P-C4'-P energy: -100.901 tors. eta vs tors. theta energy: -171.801 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1959.856354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.856354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.564369 (E_RNA) where: Base-Base interactions energy: -1337.174 where: short stacking energy: -551.503 Base-Backbone interact. energy: -4.440 local terms energy: -626.949927 where: bonds (distance) C4'-P energy: -124.184 bonds (distance) P-C4' energy: -115.019 flat angles C4'-P-C4' energy: -144.099 flat angles P-C4'-P energy: -85.244 tors. eta vs tors. theta energy: -158.404 Dist. restrs. and SS energy: 8.708 (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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1805.455876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.169849 (E_RNA) where: Base-Base interactions energy: -1204.158 where: short stacking energy: -481.098 Base-Backbone interact. energy: -0.068 local terms energy: -603.944464 where: bonds (distance) C4'-P energy: -110.457 bonds (distance) P-C4' energy: -135.330 flat angles C4'-P-C4' energy: -130.037 flat angles P-C4'-P energy: -77.814 tors. eta vs tors. theta energy: -150.307 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1617.778840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.588961 (E_RNA) where: Base-Base interactions energy: -1080.093 where: short stacking energy: -485.589 Base-Backbone interact. energy: -0.252 local terms energy: -551.244310 where: bonds (distance) C4'-P energy: -104.273 bonds (distance) P-C4' energy: -107.612 flat angles C4'-P-C4' energy: -132.696 flat angles P-C4'-P energy: -69.943 tors. eta vs tors. theta energy: -136.720 Dist. restrs. and SS energy: 13.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1407.183586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.183586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.748236 (E_RNA) where: Base-Base interactions energy: -928.278 where: short stacking energy: -407.961 Base-Backbone interact. energy: -3.697 local terms energy: -486.773377 where: bonds (distance) C4'-P energy: -100.677 bonds (distance) P-C4' energy: -115.992 flat angles C4'-P-C4' energy: -117.215 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: 11.565 (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: 260 Temperature: 1.300000 Total energy: -1296.731765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.731765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.419014 (E_RNA) where: Base-Base interactions energy: -819.040 where: short stacking energy: -361.157 Base-Backbone interact. energy: 4.227 local terms energy: -500.606101 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -112.815 flat angles C4'-P-C4' energy: -115.237 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 18.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1256.625627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.625627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.989386 (E_RNA) where: Base-Base interactions energy: -876.748 where: short stacking energy: -368.944 Base-Backbone interact. energy: -1.830 local terms energy: -397.411433 where: bonds (distance) C4'-P energy: -79.323 bonds (distance) P-C4' energy: -93.920 flat angles C4'-P-C4' energy: -94.926 flat angles P-C4'-P energy: -70.680 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 19.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2453.455883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.455883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.198220 (E_RNA) where: Base-Base interactions energy: -1697.899 where: short stacking energy: -734.626 Base-Backbone interact. energy: -1.245 local terms energy: -755.054522 where: bonds (distance) C4'-P energy: -128.800 bonds (distance) P-C4' energy: -134.908 flat angles C4'-P-C4' energy: -157.033 flat angles P-C4'-P energy: -107.971 tors. eta vs tors. theta energy: -226.343 Dist. restrs. and SS energy: 0.742 (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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2263.456593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.456593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.408744 (E_RNA) where: Base-Base interactions energy: -1536.720 where: short stacking energy: -652.111 Base-Backbone interact. energy: -2.089 local terms energy: -729.599598 where: bonds (distance) C4'-P energy: -136.427 bonds (distance) P-C4' energy: -138.771 flat angles C4'-P-C4' energy: -156.080 flat angles P-C4'-P energy: -110.108 tors. eta vs tors. theta energy: -188.213 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2187.560507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.560507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.362066 (E_RNA) where: Base-Base interactions energy: -1456.746 where: short stacking energy: -622.841 Base-Backbone interact. energy: -1.248 local terms energy: -741.368652 where: bonds (distance) C4'-P energy: -127.969 bonds (distance) P-C4' energy: -150.140 flat angles C4'-P-C4' energy: -162.106 flat angles P-C4'-P energy: -103.402 tors. eta vs tors. theta energy: -197.751 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2089.450424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.450424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.917652 (E_RNA) where: Base-Base interactions energy: -1439.158 where: short stacking energy: -616.915 Base-Backbone interact. energy: 0.066 local terms energy: -651.826456 where: bonds (distance) C4'-P energy: -109.949 bonds (distance) P-C4' energy: -138.668 flat angles C4'-P-C4' energy: -141.744 flat angles P-C4'-P energy: -75.009 tors. eta vs tors. theta energy: -186.456 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1917.036623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.036623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.388940 (E_RNA) where: Base-Base interactions energy: -1296.240 where: short stacking energy: -537.252 Base-Backbone interact. energy: -0.322 local terms energy: -633.826564 where: bonds (distance) C4'-P energy: -125.248 bonds (distance) P-C4' energy: -125.730 flat angles C4'-P-C4' energy: -146.338 flat angles P-C4'-P energy: -88.217 tors. eta vs tors. theta energy: -148.295 Dist. restrs. and SS energy: 13.352 (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: 261 Temperature: 1.150000 Total energy: -1854.222815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.222815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.690452 (E_RNA) where: Base-Base interactions energy: -1229.595 where: short stacking energy: -517.554 Base-Backbone interact. energy: 0.089 local terms energy: -627.183938 where: bonds (distance) C4'-P energy: -135.706 bonds (distance) P-C4' energy: -125.624 flat angles C4'-P-C4' energy: -137.972 flat angles P-C4'-P energy: -84.109 tors. eta vs tors. theta energy: -143.773 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1665.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.888916 (E_RNA) where: Base-Base interactions energy: -1077.448 where: short stacking energy: -448.112 Base-Backbone interact. energy: -2.605 local terms energy: -591.835867 where: bonds (distance) C4'-P energy: -127.863 bonds (distance) P-C4' energy: -125.533 flat angles C4'-P-C4' energy: -141.246 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -132.376 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1379.731945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.731945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.618993 (E_RNA) where: Base-Base interactions energy: -891.888 where: short stacking energy: -396.256 Base-Backbone interact. energy: -1.880 local terms energy: -503.850490 where: bonds (distance) C4'-P energy: -105.273 bonds (distance) P-C4' energy: -118.269 flat angles C4'-P-C4' energy: -107.993 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -89.141 Dist. restrs. and SS energy: 17.887 (S_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: 261 Temperature: 1.300000 Total energy: -1317.439260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.439260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.169511 (E_RNA) where: Base-Base interactions energy: -839.064 where: short stacking energy: -362.501 Base-Backbone interact. energy: -1.168 local terms energy: -490.938363 where: bonds (distance) C4'-P energy: -99.743 bonds (distance) P-C4' energy: -124.995 flat angles C4'-P-C4' energy: -110.285 flat angles P-C4'-P energy: -81.917 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: 13.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1237.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.781056 (E_RNA) where: Base-Base interactions energy: -792.595 where: short stacking energy: -323.414 Base-Backbone interact. energy: -0.539 local terms energy: -467.647325 where: bonds (distance) C4'-P energy: -111.105 bonds (distance) P-C4' energy: -97.815 flat angles C4'-P-C4' energy: -110.036 flat angles P-C4'-P energy: -70.203 tors. eta vs tors. theta energy: -78.488 Dist. restrs. and SS energy: 23.000 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2432.265139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.265139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.010186 (E_RNA) where: Base-Base interactions energy: -1677.352 where: short stacking energy: -723.055 Base-Backbone interact. energy: 0.962 local terms energy: -757.621183 where: bonds (distance) C4'-P energy: -136.315 bonds (distance) P-C4' energy: -132.679 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -114.237 tors. eta vs tors. theta energy: -220.634 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2220.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.922526 (E_RNA) where: Base-Base interactions energy: -1519.087 where: short stacking energy: -635.776 Base-Backbone interact. energy: -1.531 local terms energy: -706.304201 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -137.498 flat angles C4'-P-C4' energy: -157.330 flat angles P-C4'-P energy: -105.460 tors. eta vs tors. theta energy: -183.249 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2195.778039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.778039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.233855 (E_RNA) where: Base-Base interactions energy: -1469.792 where: short stacking energy: -648.884 Base-Backbone interact. energy: -2.658 local terms energy: -737.783731 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -147.220 flat angles C4'-P-C4' energy: -164.825 flat angles P-C4'-P energy: -99.074 tors. eta vs tors. theta energy: -191.599 Dist. restrs. and SS energy: 14.456 (S_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: -2062.135220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.135220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.871316 (E_RNA) where: Base-Base interactions energy: -1413.050 where: short stacking energy: -591.414 Base-Backbone interact. energy: 7.935 local terms energy: -658.756534 where: bonds (distance) C4'-P energy: -127.670 bonds (distance) P-C4' energy: -117.823 flat angles C4'-P-C4' energy: -150.745 flat angles P-C4'-P energy: -90.930 tors. eta vs tors. theta energy: -171.589 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1944.306519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.306519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.369437 (E_RNA) where: Base-Base interactions energy: -1331.485 where: short stacking energy: -539.541 Base-Backbone interact. energy: -5.129 local terms energy: -617.755931 where: bonds (distance) C4'-P energy: -115.338 bonds (distance) P-C4' energy: -127.067 flat angles C4'-P-C4' energy: -139.914 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -153.869 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1830.787767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.787767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.429306 (E_RNA) where: Base-Base interactions energy: -1229.231 where: short stacking energy: -517.471 Base-Backbone interact. energy: 0.433 local terms energy: -603.630546 where: bonds (distance) C4'-P energy: -129.095 bonds (distance) P-C4' energy: -128.370 flat angles C4'-P-C4' energy: -117.777 flat angles P-C4'-P energy: -76.688 tors. eta vs tors. theta energy: -151.700 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1701.733788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.733788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.076382 (E_RNA) where: Base-Base interactions energy: -1119.000 where: short stacking energy: -486.554 Base-Backbone interact. energy: -2.188 local terms energy: -589.889115 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -104.542 flat angles C4'-P-C4' energy: -129.590 flat angles P-C4'-P energy: -82.923 tors. eta vs tors. theta energy: -139.401 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1507.047362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.047362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.454334 (E_RNA) where: Base-Base interactions energy: -975.641 where: short stacking energy: -401.973 Base-Backbone interact. energy: 1.886 local terms energy: -540.698799 where: bonds (distance) C4'-P energy: -114.174 bonds (distance) P-C4' energy: -124.233 flat angles C4'-P-C4' energy: -124.004 flat angles P-C4'-P energy: -66.473 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1319.591906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.591906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.353940 (E_RNA) where: Base-Base interactions energy: -873.805 where: short stacking energy: -355.675 Base-Backbone interact. energy: 5.737 local terms energy: -458.285220 where: bonds (distance) C4'-P energy: -108.713 bonds (distance) P-C4' energy: -101.845 flat angles C4'-P-C4' energy: -109.943 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -70.943 Dist. restrs. and SS energy: 6.762 (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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1232.263676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.263676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.117815 (E_RNA) where: Base-Base interactions energy: -778.686 where: short stacking energy: -310.084 Base-Backbone interact. energy: -0.716 local terms energy: -465.715579 where: bonds (distance) C4'-P energy: -111.292 bonds (distance) P-C4' energy: -132.855 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -63.143 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 12.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2424.025202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.025202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.016030 (E_RNA) where: Base-Base interactions energy: -1661.820 where: short stacking energy: -696.790 Base-Backbone interact. energy: -2.980 local terms energy: -761.216084 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -139.722 flat angles C4'-P-C4' energy: -159.859 flat angles P-C4'-P energy: -114.051 tors. eta vs tors. theta energy: -219.123 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2238.612002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.508335 (E_RNA) where: Base-Base interactions energy: -1522.828 where: short stacking energy: -634.968 Base-Backbone interact. energy: -1.433 local terms energy: -727.246572 where: bonds (distance) C4'-P energy: -125.063 bonds (distance) P-C4' energy: -145.105 flat angles C4'-P-C4' energy: -151.159 flat angles P-C4'-P energy: -108.419 tors. eta vs tors. theta energy: -197.501 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2149.370156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.370156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.606778 (E_RNA) where: Base-Base interactions energy: -1489.634 where: short stacking energy: -633.293 Base-Backbone interact. energy: -2.073 local terms energy: -664.900057 where: bonds (distance) C4'-P energy: -122.458 bonds (distance) P-C4' energy: -131.905 flat angles C4'-P-C4' energy: -144.370 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -168.603 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2095.309813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.512454 (E_RNA) where: Base-Base interactions energy: -1441.234 where: short stacking energy: -587.190 Base-Backbone interact. energy: -3.001 local terms energy: -654.276758 where: bonds (distance) C4'-P energy: -131.301 bonds (distance) P-C4' energy: -131.021 flat angles C4'-P-C4' energy: -138.561 flat angles P-C4'-P energy: -89.410 tors. eta vs tors. theta energy: -163.984 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1999.581842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.459828 (E_RNA) where: Base-Base interactions energy: -1385.665 where: short stacking energy: -568.765 Base-Backbone interact. energy: -2.671 local terms energy: -623.124330 where: bonds (distance) C4'-P energy: -130.189 bonds (distance) P-C4' energy: -112.429 flat angles C4'-P-C4' energy: -138.567 flat angles P-C4'-P energy: -83.523 tors. eta vs tors. theta energy: -158.417 Dist. restrs. and SS energy: 11.878 (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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1827.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.245623 (E_RNA) where: Base-Base interactions energy: -1242.433 where: short stacking energy: -536.813 Base-Backbone interact. energy: -1.380 local terms energy: -585.432900 where: bonds (distance) C4'-P energy: -97.947 bonds (distance) P-C4' energy: -119.817 flat angles C4'-P-C4' energy: -127.456 flat angles P-C4'-P energy: -87.741 tors. eta vs tors. theta energy: -152.473 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1675.267768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.267768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.737384 (E_RNA) where: Base-Base interactions energy: -1144.871 where: short stacking energy: -456.484 Base-Backbone interact. energy: -2.277 local terms energy: -538.589022 where: bonds (distance) C4'-P energy: -101.689 bonds (distance) P-C4' energy: -126.203 flat angles C4'-P-C4' energy: -122.948 flat angles P-C4'-P energy: -73.377 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 10.470 (S_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: 263 Temperature: 1.250000 Total energy: -1417.615600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.615600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.469169 (E_RNA) where: Base-Base interactions energy: -914.782 where: short stacking energy: -382.435 Base-Backbone interact. energy: 6.510 local terms energy: -518.196709 where: bonds (distance) C4'-P energy: -121.940 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -124.950 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 8.854 (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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1384.354539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.354539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.601226 (E_RNA) where: Base-Base interactions energy: -850.940 where: short stacking energy: -377.425 Base-Backbone interact. energy: 0.289 local terms energy: -544.950220 where: bonds (distance) C4'-P energy: -120.537 bonds (distance) P-C4' energy: -106.498 flat angles C4'-P-C4' energy: -133.819 flat angles P-C4'-P energy: -67.959 tors. eta vs tors. theta energy: -116.138 Dist. restrs. and SS energy: 11.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1253.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.583046 (E_RNA) where: Base-Base interactions energy: -806.044 where: short stacking energy: -336.758 Base-Backbone interact. energy: -1.630 local terms energy: -450.909147 where: bonds (distance) C4'-P energy: -110.954 bonds (distance) P-C4' energy: -121.119 flat angles C4'-P-C4' energy: -100.105 flat angles P-C4'-P energy: -69.751 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2431.489399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.489399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.956386 (E_RNA) where: Base-Base interactions energy: -1680.091 where: short stacking energy: -692.739 Base-Backbone interact. energy: -3.423 local terms energy: -750.442661 where: bonds (distance) C4'-P energy: -146.875 bonds (distance) P-C4' energy: -130.037 flat angles C4'-P-C4' energy: -153.634 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -217.943 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2233.322049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.322049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.698437 (E_RNA) where: Base-Base interactions energy: -1508.748 where: short stacking energy: -661.209 Base-Backbone interact. energy: -1.701 local terms energy: -737.249292 where: bonds (distance) C4'-P energy: -120.934 bonds (distance) P-C4' energy: -141.583 flat angles C4'-P-C4' energy: -156.089 flat angles P-C4'-P energy: -108.270 tors. eta vs tors. theta energy: -210.373 Dist. restrs. and SS energy: 14.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2151.494290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.494290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.607606 (E_RNA) where: Base-Base interactions energy: -1464.442 where: short stacking energy: -586.422 Base-Backbone interact. energy: -1.075 local terms energy: -693.091113 where: bonds (distance) C4'-P energy: -124.864 bonds (distance) P-C4' energy: -143.426 flat angles C4'-P-C4' energy: -148.798 flat angles P-C4'-P energy: -92.178 tors. eta vs tors. theta energy: -183.826 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2108.319389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.160489 (E_RNA) where: Base-Base interactions energy: -1428.876 where: short stacking energy: -627.323 Base-Backbone interact. energy: 3.164 local terms energy: -684.448794 where: bonds (distance) C4'-P energy: -125.815 bonds (distance) P-C4' energy: -142.808 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -89.805 tors. eta vs tors. theta energy: -181.650 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1963.366322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.356385 (E_RNA) where: Base-Base interactions energy: -1333.430 where: short stacking energy: -581.296 Base-Backbone interact. energy: -2.608 local terms energy: -639.318066 where: bonds (distance) C4'-P energy: -118.187 bonds (distance) P-C4' energy: -115.224 flat angles C4'-P-C4' energy: -148.251 flat angles P-C4'-P energy: -93.213 tors. eta vs tors. theta energy: -164.443 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1832.610852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.610852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.369834 (E_RNA) where: Base-Base interactions energy: -1202.351 where: short stacking energy: -499.908 Base-Backbone interact. energy: -4.446 local terms energy: -628.572549 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -141.900 flat angles C4'-P-C4' energy: -127.792 flat angles P-C4'-P energy: -97.804 tors. eta vs tors. theta energy: -134.713 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1661.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.877920 (E_RNA) where: Base-Base interactions energy: -1115.241 where: short stacking energy: -466.601 Base-Backbone interact. energy: -2.594 local terms energy: -552.042682 where: bonds (distance) C4'-P energy: -111.636 bonds (distance) P-C4' energy: -112.483 flat angles C4'-P-C4' energy: -118.862 flat angles P-C4'-P energy: -85.676 tors. eta vs tors. theta energy: -123.386 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1519.798918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.798918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.099402 (E_RNA) where: Base-Base interactions energy: -987.806 where: short stacking energy: -423.015 Base-Backbone interact. energy: -4.607 local terms energy: -532.686317 where: bonds (distance) C4'-P energy: -113.163 bonds (distance) P-C4' energy: -104.501 flat angles C4'-P-C4' energy: -123.556 flat angles P-C4'-P energy: -88.702 tors. eta vs tors. theta energy: -102.764 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1381.840176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.840176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.604964 (E_RNA) where: Base-Base interactions energy: -877.880 where: short stacking energy: -367.100 Base-Backbone interact. energy: -2.453 local terms energy: -511.272024 where: bonds (distance) C4'-P energy: -112.984 bonds (distance) P-C4' energy: -116.611 flat angles C4'-P-C4' energy: -111.349 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -100.649 Dist. restrs. and SS energy: 9.765 (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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1219.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.902004 (E_RNA) where: Base-Base interactions energy: -774.734 where: short stacking energy: -321.222 Base-Backbone interact. energy: -0.251 local terms energy: -459.917563 where: bonds (distance) C4'-P energy: -111.659 bonds (distance) P-C4' energy: -95.792 flat angles C4'-P-C4' energy: -97.012 flat angles P-C4'-P energy: -79.900 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 15.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2429.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.651074 (E_RNA) where: Base-Base interactions energy: -1671.859 where: short stacking energy: -710.897 Base-Backbone interact. energy: -2.940 local terms energy: -755.852836 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -130.779 flat angles C4'-P-C4' energy: -155.753 flat angles P-C4'-P energy: -112.354 tors. eta vs tors. theta energy: -215.381 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2258.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.690641 (E_RNA) where: Base-Base interactions energy: -1522.147 where: short stacking energy: -667.302 Base-Backbone interact. energy: 2.860 local terms energy: -755.403964 where: bonds (distance) C4'-P energy: -145.230 bonds (distance) P-C4' energy: -128.197 flat angles C4'-P-C4' energy: -161.785 flat angles P-C4'-P energy: -110.215 tors. eta vs tors. theta energy: -209.977 Dist. restrs. and SS energy: 15.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2108.953316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.953316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.765060 (E_RNA) where: Base-Base interactions energy: -1428.025 where: short stacking energy: -606.131 Base-Backbone interact. energy: -0.907 local terms energy: -685.833396 where: bonds (distance) C4'-P energy: -113.015 bonds (distance) P-C4' energy: -149.770 flat angles C4'-P-C4' energy: -159.786 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -179.072 Dist. restrs. and SS energy: 5.812 (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: 265 Temperature: 1.050000 Total energy: -2101.503393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.503393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.307122 (E_RNA) where: Base-Base interactions energy: -1424.178 where: short stacking energy: -603.545 Base-Backbone interact. energy: -0.633 local terms energy: -679.495742 where: bonds (distance) C4'-P energy: -123.452 bonds (distance) P-C4' energy: -138.120 flat angles C4'-P-C4' energy: -140.772 flat angles P-C4'-P energy: -89.713 tors. eta vs tors. theta energy: -187.438 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1975.454143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.454143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.107106 (E_RNA) where: Base-Base interactions energy: -1378.400 where: short stacking energy: -576.454 Base-Backbone interact. energy: -0.454 local terms energy: -612.253172 where: bonds (distance) C4'-P energy: -121.391 bonds (distance) P-C4' energy: -115.340 flat angles C4'-P-C4' energy: -137.076 flat angles P-C4'-P energy: -78.384 tors. eta vs tors. theta energy: -160.061 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1826.998887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.998887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.344138 (E_RNA) where: Base-Base interactions energy: -1221.434 where: short stacking energy: -552.499 Base-Backbone interact. energy: -2.990 local terms energy: -604.920208 where: bonds (distance) C4'-P energy: -115.818 bonds (distance) P-C4' energy: -109.457 flat angles C4'-P-C4' energy: -149.787 flat angles P-C4'-P energy: -79.598 tors. eta vs tors. theta energy: -150.260 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1669.398361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.398361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.180668 (E_RNA) where: Base-Base interactions energy: -1107.122 where: short stacking energy: -456.823 Base-Backbone interact. energy: 8.315 local terms energy: -575.373748 where: bonds (distance) C4'-P energy: -112.184 bonds (distance) P-C4' energy: -123.777 flat angles C4'-P-C4' energy: -138.433 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -125.769 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1431.600625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.600625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.803702 (E_RNA) where: Base-Base interactions energy: -937.744 where: short stacking energy: -376.701 Base-Backbone interact. energy: -2.281 local terms energy: -495.778685 where: bonds (distance) C4'-P energy: -108.157 bonds (distance) P-C4' energy: -105.946 flat angles C4'-P-C4' energy: -121.059 flat angles P-C4'-P energy: -74.009 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1447.140386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.140386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.420100 (E_RNA) where: Base-Base interactions energy: -945.439 where: short stacking energy: -405.477 Base-Backbone interact. energy: -2.696 local terms energy: -503.284662 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -104.492 flat angles C4'-P-C4' energy: -121.561 flat angles P-C4'-P energy: -80.878 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 4.280 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1224.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.039880 (E_RNA) where: Base-Base interactions energy: -796.704 where: short stacking energy: -327.993 Base-Backbone interact. energy: -3.549 local terms energy: -437.786579 where: bonds (distance) C4'-P energy: -80.739 bonds (distance) P-C4' energy: -105.178 flat angles C4'-P-C4' energy: -106.522 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2434.044150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.044150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.351753 (E_RNA) where: Base-Base interactions energy: -1690.297 where: short stacking energy: -679.147 Base-Backbone interact. energy: -6.441 local terms energy: -740.613874 where: bonds (distance) C4'-P energy: -121.745 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -152.703 flat angles P-C4'-P energy: -106.071 tors. eta vs tors. theta energy: -220.851 Dist. restrs. and SS energy: 3.308 (S_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: 266 Temperature: 0.950000 Total energy: -2249.356307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.356307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.073352 (E_RNA) where: Base-Base interactions energy: -1516.826 where: short stacking energy: -652.081 Base-Backbone interact. energy: -3.489 local terms energy: -743.758498 where: bonds (distance) C4'-P energy: -137.658 bonds (distance) P-C4' energy: -130.866 flat angles C4'-P-C4' energy: -155.421 flat angles P-C4'-P energy: -105.992 tors. eta vs tors. theta energy: -213.821 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2086.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.369159 (E_RNA) where: Base-Base interactions energy: -1395.047 where: short stacking energy: -615.242 Base-Backbone interact. energy: 1.681 local terms energy: -697.003378 where: bonds (distance) C4'-P energy: -129.476 bonds (distance) P-C4' energy: -137.397 flat angles C4'-P-C4' energy: -157.679 flat angles P-C4'-P energy: -91.105 tors. eta vs tors. theta energy: -181.345 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2105.278403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.278403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.242432 (E_RNA) where: Base-Base interactions energy: -1442.243 where: short stacking energy: -603.076 Base-Backbone interact. energy: -4.155 local terms energy: -659.844492 where: bonds (distance) C4'-P energy: -122.900 bonds (distance) P-C4' energy: -120.797 flat angles C4'-P-C4' energy: -152.946 flat angles P-C4'-P energy: -82.027 tors. eta vs tors. theta energy: -181.173 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2012.971009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.971009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.277412 (E_RNA) where: Base-Base interactions energy: -1372.910 where: short stacking energy: -599.461 Base-Backbone interact. energy: -1.442 local terms energy: -647.925549 where: bonds (distance) C4'-P energy: -127.304 bonds (distance) P-C4' energy: -131.232 flat angles C4'-P-C4' energy: -144.761 flat angles P-C4'-P energy: -79.091 tors. eta vs tors. theta energy: -165.537 Dist. restrs. and SS energy: 9.306 (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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1854.851250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.851250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.523052 (E_RNA) where: Base-Base interactions energy: -1247.193 where: short stacking energy: -510.128 Base-Backbone interact. energy: -2.404 local terms energy: -615.925631 where: bonds (distance) C4'-P energy: -126.231 bonds (distance) P-C4' energy: -118.768 flat angles C4'-P-C4' energy: -144.719 flat angles P-C4'-P energy: -87.867 tors. eta vs tors. theta energy: -138.341 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. 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: -1628.190700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.190700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.806151 (E_RNA) where: Base-Base interactions energy: -1085.381 where: short stacking energy: -480.319 Base-Backbone interact. energy: -3.491 local terms energy: -544.934185 where: bonds (distance) C4'-P energy: -99.365 bonds (distance) P-C4' energy: -117.639 flat angles C4'-P-C4' energy: -136.787 flat angles P-C4'-P energy: -76.025 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1361.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.752789 (E_RNA) where: Base-Base interactions energy: -901.323 where: short stacking energy: -378.887 Base-Backbone interact. energy: 0.583 local terms energy: -470.012660 where: bonds (distance) C4'-P energy: -101.213 bonds (distance) P-C4' energy: -111.443 flat angles C4'-P-C4' energy: -131.096 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1422.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.227065 (E_RNA) where: Base-Base interactions energy: -940.173 where: short stacking energy: -413.369 Base-Backbone interact. energy: 2.930 local terms energy: -491.983674 where: bonds (distance) C4'-P energy: -121.185 bonds (distance) P-C4' energy: -101.778 flat angles C4'-P-C4' energy: -109.551 flat angles P-C4'-P energy: -74.250 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1287.151513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.187908 (E_RNA) where: Base-Base interactions energy: -842.752 where: short stacking energy: -344.946 Base-Backbone interact. energy: 3.614 local terms energy: -457.049739 where: bonds (distance) C4'-P energy: -110.880 bonds (distance) P-C4' energy: -112.775 flat angles C4'-P-C4' energy: -112.198 flat angles P-C4'-P energy: -59.997 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2467.336880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.336880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.040840 (E_RNA) where: Base-Base interactions energy: -1713.911 where: short stacking energy: -716.008 Base-Backbone interact. energy: -2.515 local terms energy: -752.614862 where: bonds (distance) C4'-P energy: -131.493 bonds (distance) P-C4' energy: -145.544 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -104.268 tors. eta vs tors. theta energy: -216.001 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2264.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.829142 (E_RNA) where: Base-Base interactions energy: -1543.856 where: short stacking energy: -662.381 Base-Backbone interact. energy: -2.790 local terms energy: -731.183828 where: bonds (distance) C4'-P energy: -142.744 bonds (distance) P-C4' energy: -126.611 flat angles C4'-P-C4' energy: -150.416 flat angles P-C4'-P energy: -106.075 tors. eta vs tors. theta energy: -205.338 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2127.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.397372 (E_RNA) where: Base-Base interactions energy: -1440.336 where: short stacking energy: -609.028 Base-Backbone interact. energy: -1.688 local terms energy: -689.373117 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -132.748 flat angles C4'-P-C4' energy: -156.900 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -176.934 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2101.627169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.627169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.478147 (E_RNA) where: Base-Base interactions energy: -1427.241 where: short stacking energy: -632.727 Base-Backbone interact. energy: 2.756 local terms energy: -679.993339 where: bonds (distance) C4'-P energy: -116.353 bonds (distance) P-C4' energy: -120.817 flat angles C4'-P-C4' energy: -156.712 flat angles P-C4'-P energy: -87.896 tors. eta vs tors. theta energy: -198.215 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1965.427805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.427805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.066345 (E_RNA) where: Base-Base interactions energy: -1335.581 where: short stacking energy: -569.858 Base-Backbone interact. energy: -3.517 local terms energy: -635.968750 where: bonds (distance) C4'-P energy: -125.206 bonds (distance) P-C4' energy: -124.901 flat angles C4'-P-C4' energy: -152.123 flat angles P-C4'-P energy: -82.900 tors. eta vs tors. theta energy: -150.838 Dist. restrs. and SS energy: 9.639 (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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1838.717691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.717691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.333535 (E_RNA) where: Base-Base interactions energy: -1217.831 where: short stacking energy: -505.496 Base-Backbone interact. energy: -2.408 local terms energy: -624.094622 where: bonds (distance) C4'-P energy: -128.843 bonds (distance) P-C4' energy: -114.238 flat angles C4'-P-C4' energy: -142.657 flat angles P-C4'-P energy: -95.168 tors. eta vs tors. theta energy: -143.189 Dist. restrs. and SS energy: 5.616 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1625.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.428810 (E_RNA) where: Base-Base interactions energy: -1063.683 where: short stacking energy: -467.461 Base-Backbone interact. energy: -2.150 local terms energy: -565.595914 where: bonds (distance) C4'-P energy: -115.586 bonds (distance) P-C4' energy: -101.895 flat angles C4'-P-C4' energy: -135.085 flat angles P-C4'-P energy: -92.827 tors. eta vs tors. theta energy: -120.203 Dist. restrs. and SS energy: 5.630 (S_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: 267 Temperature: 1.250000 Total energy: -1450.278864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.278864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.154838 (E_RNA) where: Base-Base interactions energy: -929.678 where: short stacking energy: -412.481 Base-Backbone interact. energy: 4.269 local terms energy: -529.746711 where: bonds (distance) C4'-P energy: -106.915 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -118.389 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -103.928 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1310.552523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.552523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.468825 (E_RNA) where: Base-Base interactions energy: -863.754 where: short stacking energy: -355.854 Base-Backbone interact. energy: 1.582 local terms energy: -463.296711 where: bonds (distance) C4'-P energy: -117.919 bonds (distance) P-C4' energy: -107.811 flat angles C4'-P-C4' energy: -108.462 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: 14.916 (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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1181.787640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.787640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.008123 (E_RNA) where: Base-Base interactions energy: -757.360 where: short stacking energy: -303.497 Base-Backbone interact. energy: 4.125 local terms energy: -440.773017 where: bonds (distance) C4'-P energy: -116.072 bonds (distance) P-C4' energy: -107.737 flat angles C4'-P-C4' energy: -102.422 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2491.698066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.698066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.077243 (E_RNA) where: Base-Base interactions energy: -1726.712 where: short stacking energy: -703.732 Base-Backbone interact. energy: -6.760 local terms energy: -760.605148 where: bonds (distance) C4'-P energy: -141.138 bonds (distance) P-C4' energy: -148.088 flat angles C4'-P-C4' energy: -147.025 flat angles P-C4'-P energy: -114.210 tors. eta vs tors. theta energy: -210.144 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2284.149656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.149656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.955477 (E_RNA) where: Base-Base interactions energy: -1558.212 where: short stacking energy: -675.114 Base-Backbone interact. energy: -1.770 local terms energy: -737.973108 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -131.054 flat angles C4'-P-C4' energy: -156.443 flat angles P-C4'-P energy: -97.780 tors. eta vs tors. theta energy: -217.144 Dist. restrs. and SS energy: 13.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2183.698815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.698815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.655795 (E_RNA) where: Base-Base interactions energy: -1444.948 where: short stacking energy: -659.384 Base-Backbone interact. energy: -4.042 local terms energy: -737.665398 where: bonds (distance) C4'-P energy: -123.850 bonds (distance) P-C4' energy: -135.237 flat angles C4'-P-C4' energy: -164.226 flat angles P-C4'-P energy: -111.244 tors. eta vs tors. theta energy: -203.109 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2054.686235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.686235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.740493 (E_RNA) where: Base-Base interactions energy: -1358.095 where: short stacking energy: -586.909 Base-Backbone interact. energy: -3.809 local terms energy: -697.837040 where: bonds (distance) C4'-P energy: -127.969 bonds (distance) P-C4' energy: -132.217 flat angles C4'-P-C4' energy: -151.296 flat angles P-C4'-P energy: -102.378 tors. eta vs tors. theta energy: -183.976 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1974.999097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.999097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.411601 (E_RNA) where: Base-Base interactions energy: -1333.433 where: short stacking energy: -597.521 Base-Backbone interact. energy: -1.633 local terms energy: -649.346478 where: bonds (distance) C4'-P energy: -124.552 bonds (distance) P-C4' energy: -115.248 flat angles C4'-P-C4' energy: -150.493 flat angles P-C4'-P energy: -86.759 tors. eta vs tors. theta energy: -172.294 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1865.202854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.202854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.914080 (E_RNA) where: Base-Base interactions energy: -1253.025 where: short stacking energy: -508.137 Base-Backbone interact. energy: -2.090 local terms energy: -612.799007 where: bonds (distance) C4'-P energy: -124.488 bonds (distance) P-C4' energy: -124.317 flat angles C4'-P-C4' energy: -141.067 flat angles P-C4'-P energy: -77.987 tors. eta vs tors. theta energy: -144.941 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. 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: -1643.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.674242 (E_RNA) where: Base-Base interactions energy: -1099.259 where: short stacking energy: -465.918 Base-Backbone interact. energy: -3.825 local terms energy: -546.590162 where: bonds (distance) C4'-P energy: -113.317 bonds (distance) P-C4' energy: -117.621 flat angles C4'-P-C4' energy: -114.685 flat angles P-C4'-P energy: -80.863 tors. eta vs tors. theta energy: -120.104 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1433.888149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.888149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.696315 (E_RNA) where: Base-Base interactions energy: -930.603 where: short stacking energy: -407.357 Base-Backbone interact. energy: -0.137 local terms energy: -508.956839 where: bonds (distance) C4'-P energy: -101.320 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -124.164 flat angles P-C4'-P energy: -75.654 tors. eta vs tors. theta energy: -90.480 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1353.582761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.582761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.046008 (E_RNA) where: Base-Base interactions energy: -876.084 where: short stacking energy: -392.952 Base-Backbone interact. energy: -1.819 local terms energy: -488.143200 where: bonds (distance) C4'-P energy: -104.502 bonds (distance) P-C4' energy: -124.518 flat angles C4'-P-C4' energy: -98.291 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -93.798 Dist. restrs. and SS energy: 12.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1143.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.491243 (E_RNA) where: Base-Base interactions energy: -731.550 where: short stacking energy: -293.752 Base-Backbone interact. energy: 7.603 local terms energy: -426.544348 where: bonds (distance) C4'-P energy: -84.059 bonds (distance) P-C4' energy: -112.567 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -70.303 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2459.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.240149 (E_RNA) where: Base-Base interactions energy: -1708.594 where: short stacking energy: -698.675 Base-Backbone interact. energy: -3.420 local terms energy: -749.226295 where: bonds (distance) C4'-P energy: -134.390 bonds (distance) P-C4' energy: -152.008 flat angles C4'-P-C4' energy: -153.046 flat angles P-C4'-P energy: -101.228 tors. eta vs tors. theta energy: -208.555 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2253.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.173385 (E_RNA) where: Base-Base interactions energy: -1533.887 where: short stacking energy: -665.142 Base-Backbone interact. energy: -2.453 local terms energy: -731.833580 where: bonds (distance) C4'-P energy: -131.120 bonds (distance) P-C4' energy: -135.332 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -102.767 tors. eta vs tors. theta energy: -207.486 Dist. restrs. and SS energy: 14.819 (S_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: 269 Temperature: 1.000000 Total energy: -2203.686952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.686952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.071004 (E_RNA) where: Base-Base interactions energy: -1465.327 where: short stacking energy: -645.098 Base-Backbone interact. energy: -4.020 local terms energy: -736.724375 where: bonds (distance) C4'-P energy: -145.697 bonds (distance) P-C4' energy: -140.610 flat angles C4'-P-C4' energy: -158.311 flat angles P-C4'-P energy: -99.217 tors. eta vs tors. theta energy: -192.889 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2059.769899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.769899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.460856 (E_RNA) where: Base-Base interactions energy: -1408.380 where: short stacking energy: -584.452 Base-Backbone interact. energy: -1.587 local terms energy: -653.494351 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -124.997 flat angles C4'-P-C4' energy: -162.363 flat angles P-C4'-P energy: -83.681 tors. eta vs tors. theta energy: -170.881 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1995.279482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.279482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.355915 (E_RNA) where: Base-Base interactions energy: -1373.568 where: short stacking energy: -600.447 Base-Backbone interact. energy: -3.966 local terms energy: -625.822045 where: bonds (distance) C4'-P energy: -118.873 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -138.160 flat angles P-C4'-P energy: -91.856 tors. eta vs tors. theta energy: -164.139 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1843.865343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.865343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.370052 (E_RNA) where: Base-Base interactions energy: -1224.509 where: short stacking energy: -513.773 Base-Backbone interact. energy: -0.569 local terms energy: -620.291765 where: bonds (distance) C4'-P energy: -119.176 bonds (distance) P-C4' energy: -131.882 flat angles C4'-P-C4' energy: -143.223 flat angles P-C4'-P energy: -83.681 tors. eta vs tors. theta energy: -142.329 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1684.940317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.940317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.366017 (E_RNA) where: Base-Base interactions energy: -1120.273 where: short stacking energy: -496.536 Base-Backbone interact. energy: 5.986 local terms energy: -577.079795 where: bonds (distance) C4'-P energy: -130.337 bonds (distance) P-C4' energy: -122.632 flat angles C4'-P-C4' energy: -131.484 flat angles P-C4'-P energy: -79.981 tors. eta vs tors. theta energy: -112.645 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1415.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.370269 (E_RNA) where: Base-Base interactions energy: -909.492 where: short stacking energy: -387.790 Base-Backbone interact. energy: -3.039 local terms energy: -511.839252 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -120.033 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -87.530 tors. eta vs tors. theta energy: -93.464 Dist. restrs. and SS energy: 9.292 (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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1391.832877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.832877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.278065 (E_RNA) where: Base-Base interactions energy: -898.882 where: short stacking energy: -367.121 Base-Backbone interact. energy: -1.965 local terms energy: -500.431359 where: bonds (distance) C4'-P energy: -114.715 bonds (distance) P-C4' energy: -108.230 flat angles C4'-P-C4' energy: -118.318 flat angles P-C4'-P energy: -75.368 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 9.445 (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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1165.594796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.594796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.903382 (E_RNA) where: Base-Base interactions energy: -755.610 where: short stacking energy: -340.825 Base-Backbone interact. energy: 3.822 local terms energy: -434.115178 where: bonds (distance) C4'-P energy: -97.491 bonds (distance) P-C4' energy: -110.169 flat angles C4'-P-C4' energy: -112.887 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -56.782 Dist. restrs. and SS energy: 20.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2433.096183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.096183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.157217 (E_RNA) where: Base-Base interactions energy: -1706.597 where: short stacking energy: -704.651 Base-Backbone interact. energy: 2.049 local terms energy: -729.609750 where: bonds (distance) C4'-P energy: -125.363 bonds (distance) P-C4' energy: -145.890 flat angles C4'-P-C4' energy: -147.923 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -207.952 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2269.621086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.621086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.679076 (E_RNA) where: Base-Base interactions energy: -1516.013 where: short stacking energy: -662.042 Base-Backbone interact. energy: -0.199 local terms energy: -762.467949 where: bonds (distance) C4'-P energy: -142.840 bonds (distance) P-C4' energy: -148.819 flat angles C4'-P-C4' energy: -157.606 flat angles P-C4'-P energy: -109.572 tors. eta vs tors. theta energy: -203.630 Dist. restrs. and SS energy: 9.058 (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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2219.644805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.644805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.633067 (E_RNA) where: Base-Base interactions energy: -1499.637 where: short stacking energy: -647.328 Base-Backbone interact. energy: -6.209 local terms energy: -715.786395 where: bonds (distance) C4'-P energy: -122.315 bonds (distance) P-C4' energy: -150.149 flat angles C4'-P-C4' energy: -147.420 flat angles P-C4'-P energy: -98.068 tors. eta vs tors. theta energy: -197.835 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2071.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.710106 (E_RNA) where: Base-Base interactions energy: -1412.691 where: short stacking energy: -604.325 Base-Backbone interact. energy: -3.330 local terms energy: -658.689186 where: bonds (distance) C4'-P energy: -115.638 bonds (distance) P-C4' energy: -116.970 flat angles C4'-P-C4' energy: -156.363 flat angles P-C4'-P energy: -93.631 tors. eta vs tors. theta energy: -176.087 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2020.511403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.511403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.971016 (E_RNA) where: Base-Base interactions energy: -1349.688 where: short stacking energy: -600.231 Base-Backbone interact. energy: -0.099 local terms energy: -681.184292 where: bonds (distance) C4'-P energy: -122.141 bonds (distance) P-C4' energy: -138.177 flat angles C4'-P-C4' energy: -140.473 flat angles P-C4'-P energy: -98.287 tors. eta vs tors. theta energy: -182.106 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1840.135348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.135348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.363344 (E_RNA) where: Base-Base interactions energy: -1233.467 where: short stacking energy: -516.442 Base-Backbone interact. energy: -0.341 local terms energy: -607.554616 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -127.593 flat angles C4'-P-C4' energy: -130.286 flat angles P-C4'-P energy: -73.010 tors. eta vs tors. theta energy: -148.127 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1663.258641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.258641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.400407 (E_RNA) where: Base-Base interactions energy: -1067.056 where: short stacking energy: -455.576 Base-Backbone interact. energy: 2.794 local terms energy: -603.138484 where: bonds (distance) C4'-P energy: -102.637 bonds (distance) P-C4' energy: -128.261 flat angles C4'-P-C4' energy: -132.544 flat angles P-C4'-P energy: -102.198 tors. eta vs tors. theta energy: -137.498 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1426.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.035631 (E_RNA) where: Base-Base interactions energy: -887.569 where: short stacking energy: -427.913 Base-Backbone interact. energy: -3.091 local terms energy: -553.376147 where: bonds (distance) C4'-P energy: -116.270 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -122.457 flat angles P-C4'-P energy: -75.725 tors. eta vs tors. theta energy: -113.880 Dist. restrs. and SS energy: 17.316 (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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1450.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.536152 (E_RNA) where: Base-Base interactions energy: -974.578 where: short stacking energy: -385.117 Base-Backbone interact. energy: -2.855 local terms energy: -478.103331 where: bonds (distance) C4'-P energy: -123.674 bonds (distance) P-C4' energy: -101.458 flat angles C4'-P-C4' energy: -108.977 flat angles P-C4'-P energy: -67.030 tors. eta vs tors. theta energy: -76.965 Dist. restrs. and SS energy: 5.387 (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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1159.391327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.391327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.660408 (E_RNA) where: Base-Base interactions energy: -724.810 where: short stacking energy: -315.311 Base-Backbone interact. energy: -2.314 local terms energy: -445.536018 where: bonds (distance) C4'-P energy: -128.185 bonds (distance) P-C4' energy: -97.964 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -66.285 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 13.269 (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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2430.305131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.305131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.856848 (E_RNA) where: Base-Base interactions energy: -1700.613 where: short stacking energy: -683.976 Base-Backbone interact. energy: -3.754 local terms energy: -727.489521 where: bonds (distance) C4'-P energy: -123.183 bonds (distance) P-C4' energy: -135.449 flat angles C4'-P-C4' energy: -158.728 flat angles P-C4'-P energy: -105.722 tors. eta vs tors. theta energy: -204.407 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2277.638496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.638496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.980723 (E_RNA) where: Base-Base interactions energy: -1537.977 where: short stacking energy: -694.777 Base-Backbone interact. energy: 1.075 local terms energy: -752.078414 where: bonds (distance) C4'-P energy: -149.488 bonds (distance) P-C4' energy: -136.419 flat angles C4'-P-C4' energy: -156.352 flat angles P-C4'-P energy: -91.578 tors. eta vs tors. theta energy: -218.241 Dist. restrs. and SS energy: 11.342 (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: 271 Temperature: 1.000000 Total energy: -2190.229323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.229323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.368519 (E_RNA) where: Base-Base interactions energy: -1456.119 where: short stacking energy: -614.060 Base-Backbone interact. energy: -5.878 local terms energy: -729.371512 where: bonds (distance) C4'-P energy: -120.892 bonds (distance) P-C4' energy: -150.310 flat angles C4'-P-C4' energy: -155.666 flat angles P-C4'-P energy: -112.789 tors. eta vs tors. theta energy: -189.715 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2115.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.393115 (E_RNA) where: Base-Base interactions energy: -1438.898 where: short stacking energy: -577.884 Base-Backbone interact. energy: -2.354 local terms energy: -677.141022 where: bonds (distance) C4'-P energy: -124.119 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -139.420 flat angles P-C4'-P energy: -95.516 tors. eta vs tors. theta energy: -179.051 Dist. restrs. and SS energy: 2.550 (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: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2046.966904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.966904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.623690 (E_RNA) where: Base-Base interactions energy: -1389.880 where: short stacking energy: -601.306 Base-Backbone interact. energy: -4.164 local terms energy: -661.579795 where: bonds (distance) C4'-P energy: -132.264 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -145.872 flat angles P-C4'-P energy: -79.926 tors. eta vs tors. theta energy: -184.473 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1837.711992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.711992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.638903 (E_RNA) where: Base-Base interactions energy: -1235.260 where: short stacking energy: -508.195 Base-Backbone interact. energy: -1.387 local terms energy: -602.991922 where: bonds (distance) C4'-P energy: -112.541 bonds (distance) P-C4' energy: -129.108 flat angles C4'-P-C4' energy: -117.328 flat angles P-C4'-P energy: -94.119 tors. eta vs tors. theta energy: -149.897 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1631.703281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.703281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.963501 (E_RNA) where: Base-Base interactions energy: -1113.265 where: short stacking energy: -470.305 Base-Backbone interact. energy: 2.432 local terms energy: -526.130917 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -113.073 flat angles C4'-P-C4' energy: -116.559 flat angles P-C4'-P energy: -80.203 tors. eta vs tors. theta energy: -121.630 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1498.700609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.700609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.312439 (E_RNA) where: Base-Base interactions energy: -994.667 where: short stacking energy: -431.792 Base-Backbone interact. energy: -1.775 local terms energy: -507.870802 where: bonds (distance) C4'-P energy: -110.183 bonds (distance) P-C4' energy: -114.026 flat angles C4'-P-C4' energy: -111.583 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -106.887 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1365.723469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.723469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.251400 (E_RNA) where: Base-Base interactions energy: -876.651 where: short stacking energy: -366.078 Base-Backbone interact. energy: -1.633 local terms energy: -499.968050 where: bonds (distance) C4'-P energy: -107.006 bonds (distance) P-C4' energy: -107.752 flat angles C4'-P-C4' energy: -121.185 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -81.606 Dist. restrs. and SS energy: 12.528 (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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1179.969007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.969007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.382771 (E_RNA) where: Base-Base interactions energy: -753.580 where: short stacking energy: -318.394 Base-Backbone interact. energy: 3.050 local terms energy: -450.852021 where: bonds (distance) C4'-P energy: -95.205 bonds (distance) P-C4' energy: -111.043 flat angles C4'-P-C4' energy: -109.355 flat angles P-C4'-P energy: -60.217 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: 21.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2444.151830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.151830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.003925 (E_RNA) where: Base-Base interactions energy: -1674.004 where: short stacking energy: -684.350 Base-Backbone interact. energy: -0.025 local terms energy: -771.974812 where: bonds (distance) C4'-P energy: -151.963 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -170.435 flat angles P-C4'-P energy: -96.715 tors. eta vs tors. theta energy: -217.490 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2277.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.436211 (E_RNA) where: Base-Base interactions energy: -1543.405 where: short stacking energy: -696.568 Base-Backbone interact. energy: -4.422 local terms energy: -746.610098 where: bonds (distance) C4'-P energy: -128.117 bonds (distance) P-C4' energy: -138.133 flat angles C4'-P-C4' energy: -166.454 flat angles P-C4'-P energy: -97.874 tors. eta vs tors. theta energy: -216.033 Dist. restrs. and SS energy: 16.947 (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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2219.352591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.352591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.042562 (E_RNA) where: Base-Base interactions energy: -1488.076 where: short stacking energy: -643.585 Base-Backbone interact. energy: -4.692 local terms energy: -728.274972 where: bonds (distance) C4'-P energy: -124.935 bonds (distance) P-C4' energy: -139.668 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -110.611 tors. eta vs tors. theta energy: -197.179 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2022.099524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.099524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.954877 (E_RNA) where: Base-Base interactions energy: -1356.756 where: short stacking energy: -572.005 Base-Backbone interact. energy: -5.260 local terms energy: -669.938249 where: bonds (distance) C4'-P energy: -130.349 bonds (distance) P-C4' energy: -126.211 flat angles C4'-P-C4' energy: -138.472 flat angles P-C4'-P energy: -97.653 tors. eta vs tors. theta energy: -177.253 Dist. restrs. and SS energy: 9.855 (S_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: 272 Temperature: 1.100000 Total energy: -1974.698804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.698804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.246079 (E_RNA) where: Base-Base interactions energy: -1340.484 where: short stacking energy: -559.708 Base-Backbone interact. energy: -2.921 local terms energy: -641.841352 where: bonds (distance) C4'-P energy: -126.200 bonds (distance) P-C4' energy: -136.119 flat angles C4'-P-C4' energy: -135.141 flat angles P-C4'-P energy: -84.767 tors. eta vs tors. theta energy: -159.614 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1872.864732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.864732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.797461 (E_RNA) where: Base-Base interactions energy: -1264.752 where: short stacking energy: -529.587 Base-Backbone interact. energy: 3.118 local terms energy: -613.163611 where: bonds (distance) C4'-P energy: -128.739 bonds (distance) P-C4' energy: -115.052 flat angles C4'-P-C4' energy: -139.545 flat angles P-C4'-P energy: -75.112 tors. eta vs tors. theta energy: -154.715 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1558.011252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.011252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.399944 (E_RNA) where: Base-Base interactions energy: -1020.432 where: short stacking energy: -425.601 Base-Backbone interact. energy: -0.422 local terms energy: -546.545741 where: bonds (distance) C4'-P energy: -128.044 bonds (distance) P-C4' energy: -122.557 flat angles C4'-P-C4' energy: -125.469 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 9.389 (S_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: 272 Temperature: 1.250000 Total energy: -1553.615084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.615084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.189351 (E_RNA) where: Base-Base interactions energy: -1010.339 where: short stacking energy: -423.433 Base-Backbone interact. energy: 0.660 local terms energy: -546.510335 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -113.311 flat angles C4'-P-C4' energy: -119.229 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -104.313 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1346.930145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.930145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.557211 (E_RNA) where: Base-Base interactions energy: -878.946 where: short stacking energy: -374.669 Base-Backbone interact. energy: 1.005 local terms energy: -479.616172 where: bonds (distance) C4'-P energy: -101.374 bonds (distance) P-C4' energy: -102.968 flat angles C4'-P-C4' energy: -126.221 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -73.326 Dist. restrs. and SS energy: 10.627 (S_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: 272 Temperature: 1.350000 Total energy: -1149.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.673888 (E_RNA) where: Base-Base interactions energy: -740.216 where: short stacking energy: -307.003 Base-Backbone interact. energy: 2.830 local terms energy: -431.287185 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -110.658 flat angles C4'-P-C4' energy: -105.115 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 19.079 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2452.921657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.921657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.368271 (E_RNA) where: Base-Base interactions energy: -1693.701 where: short stacking energy: -668.907 Base-Backbone interact. energy: -2.544 local terms energy: -758.123264 where: bonds (distance) C4'-P energy: -148.254 bonds (distance) P-C4' energy: -141.023 flat angles C4'-P-C4' energy: -161.139 flat angles P-C4'-P energy: -98.191 tors. eta vs tors. theta energy: -209.516 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2283.976751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.976751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.475164 (E_RNA) where: Base-Base interactions energy: -1562.544 where: short stacking energy: -672.740 Base-Backbone interact. energy: -1.932 local terms energy: -721.000049 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -134.056 flat angles C4'-P-C4' energy: -167.189 flat angles P-C4'-P energy: -100.782 tors. eta vs tors. theta energy: -198.281 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2240.238734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.238734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.816479 (E_RNA) where: Base-Base interactions energy: -1500.931 where: short stacking energy: -658.906 Base-Backbone interact. energy: -5.344 local terms energy: -750.540764 where: bonds (distance) C4'-P energy: -126.279 bonds (distance) P-C4' energy: -137.807 flat angles C4'-P-C4' energy: -155.885 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -230.319 Dist. restrs. and SS energy: 16.578 (S_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: 273 Temperature: 1.050000 Total energy: -2061.630473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.630473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.613181 (E_RNA) where: Base-Base interactions energy: -1420.591 where: short stacking energy: -563.577 Base-Backbone interact. energy: -3.246 local terms energy: -644.776655 where: bonds (distance) C4'-P energy: -135.740 bonds (distance) P-C4' energy: -124.984 flat angles C4'-P-C4' energy: -130.163 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -175.965 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1967.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.120355 (E_RNA) where: Base-Base interactions energy: -1321.142 where: short stacking energy: -574.357 Base-Backbone interact. energy: -1.008 local terms energy: -657.970656 where: bonds (distance) C4'-P energy: -133.627 bonds (distance) P-C4' energy: -140.846 flat angles C4'-P-C4' energy: -128.643 flat angles P-C4'-P energy: -86.221 tors. eta vs tors. theta energy: -168.634 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1819.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.601128 (E_RNA) where: Base-Base interactions energy: -1219.609 where: short stacking energy: -506.495 Base-Backbone interact. energy: 2.320 local terms energy: -603.311619 where: bonds (distance) C4'-P energy: -135.289 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -135.960 flat angles P-C4'-P energy: -80.107 tors. eta vs tors. theta energy: -131.364 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1614.845238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.845238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.067140 (E_RNA) where: Base-Base interactions energy: -1075.047 where: short stacking energy: -429.485 Base-Backbone interact. energy: -4.779 local terms energy: -541.241409 where: bonds (distance) C4'-P energy: -120.799 bonds (distance) P-C4' energy: -117.470 flat angles C4'-P-C4' energy: -109.622 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -125.739 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1499.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.769773 (E_RNA) where: Base-Base interactions energy: -1027.599 where: short stacking energy: -430.683 Base-Backbone interact. energy: -0.549 local terms energy: -476.620961 where: bonds (distance) C4'-P energy: -84.637 bonds (distance) P-C4' energy: -113.409 flat angles C4'-P-C4' energy: -101.797 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -118.524 Dist. restrs. and SS energy: 5.349 (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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1323.705122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.705122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.204020 (E_RNA) where: Base-Base interactions energy: -848.680 where: short stacking energy: -355.799 Base-Backbone interact. energy: 0.980 local terms energy: -488.503750 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -119.155 flat angles C4'-P-C4' energy: -109.816 flat angles P-C4'-P energy: -82.667 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: 12.499 (S_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: 273 Temperature: 1.350000 Total energy: -1218.735417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.735417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.847103 (E_RNA) where: Base-Base interactions energy: -776.209 where: short stacking energy: -323.128 Base-Backbone interact. energy: 0.857 local terms energy: -455.494727 where: bonds (distance) C4'-P energy: -103.931 bonds (distance) P-C4' energy: -115.035 flat angles C4'-P-C4' energy: -98.420 flat angles P-C4'-P energy: -72.875 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 12.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2414.731893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.731893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.463377 (E_RNA) where: Base-Base interactions energy: -1664.012 where: short stacking energy: -717.759 Base-Backbone interact. energy: -2.165 local terms energy: -750.285790 where: bonds (distance) C4'-P energy: -133.198 bonds (distance) P-C4' energy: -148.969 flat angles C4'-P-C4' energy: -158.877 flat angles P-C4'-P energy: -97.146 tors. eta vs tors. theta energy: -212.095 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2286.478990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.478990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.210081 (E_RNA) where: Base-Base interactions energy: -1545.586 where: short stacking energy: -673.565 Base-Backbone interact. energy: -4.641 local terms energy: -737.983563 where: bonds (distance) C4'-P energy: -126.440 bonds (distance) P-C4' energy: -157.702 flat angles C4'-P-C4' energy: -151.021 flat angles P-C4'-P energy: -103.560 tors. eta vs tors. theta energy: -199.260 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2195.491065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.491065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.696020 (E_RNA) where: Base-Base interactions energy: -1466.425 where: short stacking energy: -662.172 Base-Backbone interact. energy: -6.034 local terms energy: -739.237831 where: bonds (distance) C4'-P energy: -139.673 bonds (distance) P-C4' energy: -137.538 flat angles C4'-P-C4' energy: -138.724 flat angles P-C4'-P energy: -106.289 tors. eta vs tors. theta energy: -217.013 Dist. restrs. and SS energy: 16.205 (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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2057.902723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.902723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.396410 (E_RNA) where: Base-Base interactions energy: -1396.649 where: short stacking energy: -547.154 Base-Backbone interact. energy: 1.317 local terms energy: -666.064947 where: bonds (distance) C4'-P energy: -131.651 bonds (distance) P-C4' energy: -134.265 flat angles C4'-P-C4' energy: -140.457 flat angles P-C4'-P energy: -88.685 tors. eta vs tors. theta energy: -171.007 Dist. restrs. and SS energy: 3.494 (S_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: -1989.708073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.708073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.542774 (E_RNA) where: Base-Base interactions energy: -1334.108 where: short stacking energy: -577.954 Base-Backbone interact. energy: 1.167 local terms energy: -666.601611 where: bonds (distance) C4'-P energy: -124.836 bonds (distance) P-C4' energy: -130.562 flat angles C4'-P-C4' energy: -143.329 flat angles P-C4'-P energy: -84.579 tors. eta vs tors. theta energy: -183.296 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1867.774941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.774941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.265342 (E_RNA) where: Base-Base interactions energy: -1269.578 where: short stacking energy: -518.615 Base-Backbone interact. energy: -3.346 local terms energy: -597.340584 where: bonds (distance) C4'-P energy: -111.227 bonds (distance) P-C4' energy: -111.114 flat angles C4'-P-C4' energy: -138.149 flat angles P-C4'-P energy: -68.014 tors. eta vs tors. theta energy: -168.838 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1648.749975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.749975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.255737 (E_RNA) where: Base-Base interactions energy: -1074.872 where: short stacking energy: -452.966 Base-Backbone interact. energy: -5.212 local terms energy: -576.171824 where: bonds (distance) C4'-P energy: -119.790 bonds (distance) P-C4' energy: -125.244 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -80.510 tors. eta vs tors. theta energy: -119.922 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1492.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.670801 (E_RNA) where: Base-Base interactions energy: -1022.134 where: short stacking energy: -424.376 Base-Backbone interact. energy: -2.459 local terms energy: -474.077671 where: bonds (distance) C4'-P energy: -98.833 bonds (distance) P-C4' energy: -109.251 flat angles C4'-P-C4' energy: -106.793 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -89.898 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1320.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.381613 (E_RNA) where: Base-Base interactions energy: -857.787 where: short stacking energy: -336.678 Base-Backbone interact. energy: -4.642 local terms energy: -469.952124 where: bonds (distance) C4'-P energy: -103.084 bonds (distance) P-C4' energy: -103.148 flat angles C4'-P-C4' energy: -125.210 flat angles P-C4'-P energy: -72.828 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 11.891 (S_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: 274 Temperature: 1.350000 Total energy: -1222.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.712383 (E_RNA) where: Base-Base interactions energy: -778.961 where: short stacking energy: -315.549 Base-Backbone interact. energy: -0.661 local terms energy: -460.091000 where: bonds (distance) C4'-P energy: -118.662 bonds (distance) P-C4' energy: -102.833 flat angles C4'-P-C4' energy: -116.891 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: 17.269 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2383.850874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.850874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.168365 (E_RNA) where: Base-Base interactions energy: -1633.509 where: short stacking energy: -680.528 Base-Backbone interact. energy: -1.675 local terms energy: -749.984388 where: bonds (distance) C4'-P energy: -134.776 bonds (distance) P-C4' energy: -155.515 flat angles C4'-P-C4' energy: -150.277 flat angles P-C4'-P energy: -101.974 tors. eta vs tors. theta energy: -207.443 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2284.103194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.103194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.743712 (E_RNA) where: Base-Base interactions energy: -1545.087 where: short stacking energy: -686.637 Base-Backbone interact. energy: -3.264 local terms energy: -753.392265 where: bonds (distance) C4'-P energy: -135.050 bonds (distance) P-C4' energy: -130.390 flat angles C4'-P-C4' energy: -154.963 flat angles P-C4'-P energy: -113.871 tors. eta vs tors. theta energy: -219.118 Dist. restrs. and SS energy: 17.641 (S_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: -2213.494283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.494283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.189212 (E_RNA) where: Base-Base interactions energy: -1480.654 where: short stacking energy: -633.420 Base-Backbone interact. energy: -3.697 local terms energy: -730.838475 where: bonds (distance) C4'-P energy: -137.941 bonds (distance) P-C4' energy: -137.850 flat angles C4'-P-C4' energy: -153.989 flat angles P-C4'-P energy: -113.103 tors. eta vs tors. theta energy: -187.955 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2039.912234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.912234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.675545 (E_RNA) where: Base-Base interactions energy: -1369.160 where: short stacking energy: -603.244 Base-Backbone interact. energy: -2.332 local terms energy: -679.182945 where: bonds (distance) C4'-P energy: -131.926 bonds (distance) P-C4' energy: -125.665 flat angles C4'-P-C4' energy: -139.569 flat angles P-C4'-P energy: -100.509 tors. eta vs tors. theta energy: -181.513 Dist. restrs. and SS energy: 10.763 (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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1954.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.268285 (E_RNA) where: Base-Base interactions energy: -1306.438 where: short stacking energy: -547.704 Base-Backbone interact. energy: -3.373 local terms energy: -647.457485 where: bonds (distance) C4'-P energy: -123.547 bonds (distance) P-C4' energy: -142.917 flat angles C4'-P-C4' energy: -134.109 flat angles P-C4'-P energy: -85.643 tors. eta vs tors. theta energy: -161.241 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1890.756276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.756276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.613144 (E_RNA) where: Base-Base interactions energy: -1261.256 where: short stacking energy: -529.282 Base-Backbone interact. energy: -4.206 local terms energy: -627.150551 where: bonds (distance) C4'-P energy: -115.205 bonds (distance) P-C4' energy: -121.120 flat angles C4'-P-C4' energy: -139.473 flat angles P-C4'-P energy: -96.892 tors. eta vs tors. theta energy: -154.461 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1595.661558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.661558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.996329 (E_RNA) where: Base-Base interactions energy: -1072.206 where: short stacking energy: -452.347 Base-Backbone interact. energy: 4.803 local terms energy: -535.593496 where: bonds (distance) C4'-P energy: -118.677 bonds (distance) P-C4' energy: -115.316 flat angles C4'-P-C4' energy: -130.774 flat angles P-C4'-P energy: -78.412 tors. eta vs tors. theta energy: -92.414 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1499.402767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.402767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.297686 (E_RNA) where: Base-Base interactions energy: -963.008 where: short stacking energy: -420.937 Base-Backbone interact. energy: -1.100 local terms energy: -542.190007 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -131.166 flat angles C4'-P-C4' energy: -134.947 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1374.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.005061 (E_RNA) where: Base-Base interactions energy: -900.671 where: short stacking energy: -376.063 Base-Backbone interact. energy: 0.330 local terms energy: -483.663760 where: bonds (distance) C4'-P energy: -109.558 bonds (distance) P-C4' energy: -102.177 flat angles C4'-P-C4' energy: -130.919 flat angles P-C4'-P energy: -50.471 tors. eta vs tors. theta energy: -90.538 Dist. restrs. and SS energy: 9.488 (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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1187.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.922974 (E_RNA) where: Base-Base interactions energy: -781.791 where: short stacking energy: -307.809 Base-Backbone interact. energy: 6.985 local terms energy: -429.116800 where: bonds (distance) C4'-P energy: -103.046 bonds (distance) P-C4' energy: -101.926 flat angles C4'-P-C4' energy: -105.771 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 16.755 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2421.312492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.312492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.901680 (E_RNA) where: Base-Base interactions energy: -1667.762 where: short stacking energy: -705.836 Base-Backbone interact. energy: -2.266 local terms energy: -752.874099 where: bonds (distance) C4'-P energy: -141.114 bonds (distance) P-C4' energy: -130.942 flat angles C4'-P-C4' energy: -165.098 flat angles P-C4'-P energy: -103.460 tors. eta vs tors. theta energy: -212.259 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2284.072680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.072680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.069955 (E_RNA) where: Base-Base interactions energy: -1511.271 where: short stacking energy: -704.166 Base-Backbone interact. energy: -3.516 local terms energy: -784.283041 where: bonds (distance) C4'-P energy: -139.324 bonds (distance) P-C4' energy: -139.863 flat angles C4'-P-C4' energy: -159.813 flat angles P-C4'-P energy: -111.044 tors. eta vs tors. theta energy: -234.239 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2184.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.293334 (E_RNA) where: Base-Base interactions energy: -1461.795 where: short stacking energy: -656.629 Base-Backbone interact. energy: -6.495 local terms energy: -718.002843 where: bonds (distance) C4'-P energy: -118.852 bonds (distance) P-C4' energy: -138.466 flat angles C4'-P-C4' energy: -145.097 flat angles P-C4'-P energy: -108.269 tors. eta vs tors. theta energy: -207.318 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2087.156157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.156157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.240895 (E_RNA) where: Base-Base interactions energy: -1404.723 where: short stacking energy: -588.141 Base-Backbone interact. energy: -1.365 local terms energy: -689.152829 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -139.100 flat angles C4'-P-C4' energy: -155.069 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -175.612 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2024.143903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.143903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.182734 (E_RNA) where: Base-Base interactions energy: -1377.031 where: short stacking energy: -586.751 Base-Backbone interact. energy: -7.010 local terms energy: -651.141664 where: bonds (distance) C4'-P energy: -129.944 bonds (distance) P-C4' energy: -132.315 flat angles C4'-P-C4' energy: -149.096 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -166.843 Dist. restrs. and SS energy: 11.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1832.897210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.897210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.900497 (E_RNA) where: Base-Base interactions energy: -1220.918 where: short stacking energy: -519.428 Base-Backbone interact. energy: 3.035 local terms energy: -618.017131 where: bonds (distance) C4'-P energy: -119.158 bonds (distance) P-C4' energy: -110.206 flat angles C4'-P-C4' energy: -136.715 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -156.926 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1566.470472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.470472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.662304 (E_RNA) where: Base-Base interactions energy: -1015.490 where: short stacking energy: -429.494 Base-Backbone interact. energy: -1.842 local terms energy: -555.330179 where: bonds (distance) C4'-P energy: -117.934 bonds (distance) P-C4' energy: -134.882 flat angles C4'-P-C4' energy: -129.206 flat angles P-C4'-P energy: -74.884 tors. eta vs tors. theta energy: -98.424 Dist. restrs. and SS energy: 6.192 (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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1527.000367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.000367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.528941 (E_RNA) where: Base-Base interactions energy: -999.313 where: short stacking energy: -408.045 Base-Backbone interact. energy: -2.190 local terms energy: -530.025992 where: bonds (distance) C4'-P energy: -114.496 bonds (distance) P-C4' energy: -116.335 flat angles C4'-P-C4' energy: -120.967 flat angles P-C4'-P energy: -67.226 tors. eta vs tors. theta energy: -111.001 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1346.248790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.248790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.454144 (E_RNA) where: Base-Base interactions energy: -857.796 where: short stacking energy: -362.588 Base-Backbone interact. energy: -0.925 local terms energy: -497.732986 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -120.948 flat angles C4'-P-C4' energy: -120.146 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 10.205 (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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1189.085410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.085410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.473334 (E_RNA) where: Base-Base interactions energy: -744.324 where: short stacking energy: -339.907 Base-Backbone interact. energy: -4.774 local terms energy: -461.375831 where: bonds (distance) C4'-P energy: -116.004 bonds (distance) P-C4' energy: -93.386 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 21.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2435.178183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.270659 (E_RNA) where: Base-Base interactions energy: -1687.170 where: short stacking energy: -695.685 Base-Backbone interact. energy: 1.238 local terms energy: -750.338738 where: bonds (distance) C4'-P energy: -140.591 bonds (distance) P-C4' energy: -121.654 flat angles C4'-P-C4' energy: -168.889 flat angles P-C4'-P energy: -98.702 tors. eta vs tors. theta energy: -220.503 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2249.707834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.707834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.348398 (E_RNA) where: Base-Base interactions energy: -1489.343 where: short stacking energy: -656.216 Base-Backbone interact. energy: -3.510 local terms energy: -777.495302 where: bonds (distance) C4'-P energy: -151.096 bonds (distance) P-C4' energy: -141.988 flat angles C4'-P-C4' energy: -154.222 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -223.863 Dist. restrs. and SS energy: 20.641 (S_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: 277 Temperature: 1.000000 Total energy: -2221.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.395568 (E_RNA) where: Base-Base interactions energy: -1504.895 where: short stacking energy: -660.520 Base-Backbone interact. energy: -1.139 local terms energy: -716.361161 where: bonds (distance) C4'-P energy: -129.010 bonds (distance) P-C4' energy: -124.856 flat angles C4'-P-C4' energy: -159.136 flat angles P-C4'-P energy: -102.377 tors. eta vs tors. theta energy: -200.983 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2085.410252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.410252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.374552 (E_RNA) where: Base-Base interactions energy: -1387.254 where: short stacking energy: -600.745 Base-Backbone interact. energy: -2.187 local terms energy: -704.934078 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -124.037 flat angles C4'-P-C4' energy: -144.983 flat angles P-C4'-P energy: -104.912 tors. eta vs tors. theta energy: -186.396 Dist. restrs. and SS energy: 8.964 (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: 277 Temperature: 1.100000 Total energy: -1979.174028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.174028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.845373 (E_RNA) where: Base-Base interactions energy: -1362.681 where: short stacking energy: -563.165 Base-Backbone interact. energy: 5.969 local terms energy: -632.133716 where: bonds (distance) C4'-P energy: -125.569 bonds (distance) P-C4' energy: -115.165 flat angles C4'-P-C4' energy: -144.103 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -165.499 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1844.950655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.950655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.608052 (E_RNA) where: Base-Base interactions energy: -1219.574 where: short stacking energy: -515.433 Base-Backbone interact. energy: -4.990 local terms energy: -623.044146 where: bonds (distance) C4'-P energy: -111.594 bonds (distance) P-C4' energy: -130.863 flat angles C4'-P-C4' energy: -137.144 flat angles P-C4'-P energy: -94.008 tors. eta vs tors. theta energy: -149.435 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1585.270891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.270891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.622836 (E_RNA) where: Base-Base interactions energy: -1031.677 where: short stacking energy: -451.296 Base-Backbone interact. energy: 2.330 local terms energy: -563.275530 where: bonds (distance) C4'-P energy: -110.011 bonds (distance) P-C4' energy: -117.633 flat angles C4'-P-C4' energy: -137.110 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: -115.345 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1591.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.731263 (E_RNA) where: Base-Base interactions energy: -1037.972 where: short stacking energy: -454.449 Base-Backbone interact. energy: -2.665 local terms energy: -553.094569 where: bonds (distance) C4'-P energy: -111.336 bonds (distance) P-C4' energy: -104.544 flat angles C4'-P-C4' energy: -121.987 flat angles P-C4'-P energy: -96.435 tors. eta vs tors. theta energy: -118.792 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1428.010974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.010974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.736600 (E_RNA) where: Base-Base interactions energy: -925.373 where: short stacking energy: -412.039 Base-Backbone interact. energy: 0.124 local terms energy: -509.487767 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -120.112 flat angles C4'-P-C4' energy: -124.889 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -100.425 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1206.744922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.744922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.225538 (E_RNA) where: Base-Base interactions energy: -757.718 where: short stacking energy: -340.398 Base-Backbone interact. energy: -0.349 local terms energy: -467.158307 where: bonds (distance) C4'-P energy: -96.380 bonds (distance) P-C4' energy: -117.295 flat angles C4'-P-C4' energy: -102.236 flat angles P-C4'-P energy: -67.906 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: 18.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2433.758916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.758916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.937447 (E_RNA) where: Base-Base interactions energy: -1676.388 where: short stacking energy: -721.886 Base-Backbone interact. energy: -3.645 local terms energy: -754.904732 where: bonds (distance) C4'-P energy: -143.841 bonds (distance) P-C4' energy: -152.182 flat angles C4'-P-C4' energy: -146.430 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -218.421 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2310.085187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.085187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.093051 (E_RNA) where: Base-Base interactions energy: -1546.981 where: short stacking energy: -698.620 Base-Backbone interact. energy: -1.164 local terms energy: -780.948008 where: bonds (distance) C4'-P energy: -148.500 bonds (distance) P-C4' energy: -132.633 flat angles C4'-P-C4' energy: -162.907 flat angles P-C4'-P energy: -117.021 tors. eta vs tors. theta energy: -219.887 Dist. restrs. and SS energy: 19.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2200.835902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.835902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.154540 (E_RNA) where: Base-Base interactions energy: -1493.251 where: short stacking energy: -648.539 Base-Backbone interact. energy: 1.789 local terms energy: -711.693202 where: bonds (distance) C4'-P energy: -132.530 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -149.679 flat angles P-C4'-P energy: -103.357 tors. eta vs tors. theta energy: -203.055 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2080.133896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.133896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.934937 (E_RNA) where: Base-Base interactions energy: -1400.941 where: short stacking energy: -594.521 Base-Backbone interact. energy: 9.867 local terms energy: -693.860808 where: bonds (distance) C4'-P energy: -143.008 bonds (distance) P-C4' energy: -125.714 flat angles C4'-P-C4' energy: -131.577 flat angles P-C4'-P energy: -112.376 tors. eta vs tors. theta energy: -181.185 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1980.230809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.230809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.283261 (E_RNA) where: Base-Base interactions energy: -1382.121 where: short stacking energy: -567.677 Base-Backbone interact. energy: 0.034 local terms energy: -607.196318 where: bonds (distance) C4'-P energy: -106.347 bonds (distance) P-C4' energy: -120.514 flat angles C4'-P-C4' energy: -141.398 flat angles P-C4'-P energy: -72.643 tors. eta vs tors. theta energy: -166.294 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1814.273136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.273136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.915054 (E_RNA) where: Base-Base interactions energy: -1208.418 where: short stacking energy: -506.250 Base-Backbone interact. energy: 2.934 local terms energy: -610.431753 where: bonds (distance) C4'-P energy: -114.880 bonds (distance) P-C4' energy: -127.795 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -141.831 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1639.864112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.864112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.953939 (E_RNA) where: Base-Base interactions energy: -1055.105 where: short stacking energy: -466.160 Base-Backbone interact. energy: -4.265 local terms energy: -584.584253 where: bonds (distance) C4'-P energy: -121.908 bonds (distance) P-C4' energy: -129.052 flat angles C4'-P-C4' energy: -119.199 flat angles P-C4'-P energy: -85.476 tors. eta vs tors. theta energy: -128.949 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1506.281170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.281170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.945509 (E_RNA) where: Base-Base interactions energy: -979.271 where: short stacking energy: -436.950 Base-Backbone interact. energy: -0.772 local terms energy: -540.903191 where: bonds (distance) C4'-P energy: -141.478 bonds (distance) P-C4' energy: -118.216 flat angles C4'-P-C4' energy: -116.423 flat angles P-C4'-P energy: -65.907 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 14.664 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1347.702111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.702111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.285059 (E_RNA) where: Base-Base interactions energy: -876.824 where: short stacking energy: -374.128 Base-Backbone interact. energy: -0.677 local terms energy: -481.783798 where: bonds (distance) C4'-P energy: -85.651 bonds (distance) P-C4' energy: -125.745 flat angles C4'-P-C4' energy: -115.407 flat angles P-C4'-P energy: -61.408 tors. eta vs tors. theta energy: -93.573 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1132.755395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.755395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.707970 (E_RNA) where: Base-Base interactions energy: -709.531 where: short stacking energy: -272.915 Base-Backbone interact. energy: -2.711 local terms energy: -449.466846 where: bonds (distance) C4'-P energy: -110.970 bonds (distance) P-C4' energy: -108.237 flat angles C4'-P-C4' energy: -101.346 flat angles P-C4'-P energy: -73.602 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 28.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2439.357298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.357298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.057583 (E_RNA) where: Base-Base interactions energy: -1700.717 where: short stacking energy: -713.286 Base-Backbone interact. energy: -3.727 local terms energy: -736.613351 where: bonds (distance) C4'-P energy: -142.333 bonds (distance) P-C4' energy: -132.538 flat angles C4'-P-C4' energy: -153.312 flat angles P-C4'-P energy: -101.486 tors. eta vs tors. theta energy: -206.945 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2274.100072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.100072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.822174 (E_RNA) where: Base-Base interactions energy: -1544.317 where: short stacking energy: -682.805 Base-Backbone interact. energy: -2.132 local terms energy: -743.372868 where: bonds (distance) C4'-P energy: -132.567 bonds (distance) P-C4' energy: -128.972 flat angles C4'-P-C4' energy: -158.344 flat angles P-C4'-P energy: -96.923 tors. eta vs tors. theta energy: -226.567 Dist. restrs. and SS energy: 15.722 (S_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: -2206.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.004087 (E_RNA) where: Base-Base interactions energy: -1490.058 where: short stacking energy: -631.168 Base-Backbone interact. energy: -1.777 local terms energy: -717.169087 where: bonds (distance) C4'-P energy: -128.585 bonds (distance) P-C4' energy: -124.225 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -108.609 tors. eta vs tors. theta energy: -194.027 Dist. restrs. and SS energy: 2.288 (S_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: 279 Temperature: 1.050000 Total energy: -2052.782804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.782804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.044999 (E_RNA) where: Base-Base interactions energy: -1395.094 where: short stacking energy: -574.001 Base-Backbone interact. energy: -2.388 local terms energy: -660.563231 where: bonds (distance) C4'-P energy: -128.859 bonds (distance) P-C4' energy: -131.418 flat angles C4'-P-C4' energy: -142.591 flat angles P-C4'-P energy: -89.002 tors. eta vs tors. theta energy: -168.693 Dist. restrs. and SS energy: 5.262 (S_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: 279 Temperature: 1.100000 Total energy: -2055.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.732620 (E_RNA) where: Base-Base interactions energy: -1421.870 where: short stacking energy: -617.680 Base-Backbone interact. energy: 2.563 local terms energy: -642.426340 where: bonds (distance) C4'-P energy: -106.670 bonds (distance) P-C4' energy: -119.774 flat angles C4'-P-C4' energy: -138.530 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -182.805 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1861.647134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.647134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.557050 (E_RNA) where: Base-Base interactions energy: -1237.554 where: short stacking energy: -497.014 Base-Backbone interact. energy: -3.153 local terms energy: -621.850401 where: bonds (distance) C4'-P energy: -128.827 bonds (distance) P-C4' energy: -118.710 flat angles C4'-P-C4' energy: -134.176 flat angles P-C4'-P energy: -92.272 tors. eta vs tors. theta energy: -147.865 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1640.250683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.250683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.477821 (E_RNA) where: Base-Base interactions energy: -1046.292 where: short stacking energy: -470.291 Base-Backbone interact. energy: -2.342 local terms energy: -594.843808 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -118.925 flat angles C4'-P-C4' energy: -135.869 flat angles P-C4'-P energy: -77.505 tors. eta vs tors. theta energy: -139.052 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1462.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.768165 (E_RNA) where: Base-Base interactions energy: -964.390 where: short stacking energy: -409.789 Base-Backbone interact. energy: -1.585 local terms energy: -505.793325 where: bonds (distance) C4'-P energy: -109.162 bonds (distance) P-C4' energy: -114.410 flat angles C4'-P-C4' energy: -119.524 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -84.081 Dist. restrs. and SS energy: 8.925 (S_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: -1356.348098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.348098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.908138 (E_RNA) where: Base-Base interactions energy: -878.755 where: short stacking energy: -379.412 Base-Backbone interact. energy: 1.966 local terms energy: -490.119129 where: bonds (distance) C4'-P energy: -110.895 bonds (distance) P-C4' energy: -122.171 flat angles C4'-P-C4' energy: -102.183 flat angles P-C4'-P energy: -76.109 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1158.229685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.229685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.461656 (E_RNA) where: Base-Base interactions energy: -756.252 where: short stacking energy: -308.736 Base-Backbone interact. energy: -3.066 local terms energy: -415.143901 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -123.435 flat angles C4'-P-C4' energy: -98.333 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2427.779999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.411439 (E_RNA) where: Base-Base interactions energy: -1650.952 where: short stacking energy: -692.999 Base-Backbone interact. energy: -5.535 local terms energy: -773.924299 where: bonds (distance) C4'-P energy: -140.896 bonds (distance) P-C4' energy: -149.022 flat angles C4'-P-C4' energy: -158.625 flat angles P-C4'-P energy: -110.892 tors. eta vs tors. theta energy: -214.490 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2282.890289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.890289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.280909 (E_RNA) where: Base-Base interactions energy: -1541.761 where: short stacking energy: -677.420 Base-Backbone interact. energy: -0.892 local terms energy: -759.628017 where: bonds (distance) C4'-P energy: -142.901 bonds (distance) P-C4' energy: -134.414 flat angles C4'-P-C4' energy: -160.358 flat angles P-C4'-P energy: -98.233 tors. eta vs tors. theta energy: -223.722 Dist. restrs. and SS energy: 19.391 (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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2216.351759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.351759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.844118 (E_RNA) where: Base-Base interactions energy: -1490.662 where: short stacking energy: -663.854 Base-Backbone interact. energy: -1.836 local terms energy: -725.346424 where: bonds (distance) C4'-P energy: -126.353 bonds (distance) P-C4' energy: -134.336 flat angles C4'-P-C4' energy: -155.897 flat angles P-C4'-P energy: -97.011 tors. eta vs tors. theta energy: -211.750 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2077.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.810983 (E_RNA) where: Base-Base interactions energy: -1414.939 where: short stacking energy: -594.849 Base-Backbone interact. energy: -2.589 local terms energy: -665.282324 where: bonds (distance) C4'-P energy: -124.664 bonds (distance) P-C4' energy: -129.177 flat angles C4'-P-C4' energy: -126.410 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -187.890 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2053.637787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.637787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.342834 (E_RNA) where: Base-Base interactions energy: -1395.327 where: short stacking energy: -613.525 Base-Backbone interact. energy: -5.078 local terms energy: -658.937222 where: bonds (distance) C4'-P energy: -125.570 bonds (distance) P-C4' energy: -100.139 flat angles C4'-P-C4' energy: -148.277 flat angles P-C4'-P energy: -99.549 tors. eta vs tors. theta energy: -185.404 Dist. restrs. and SS energy: 5.705 (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: 280 Temperature: 1.150000 Total energy: -1850.090271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.090271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.131303 (E_RNA) where: Base-Base interactions energy: -1246.231 where: short stacking energy: -502.757 Base-Backbone interact. energy: -4.189 local terms energy: -600.711293 where: bonds (distance) C4'-P energy: -110.488 bonds (distance) P-C4' energy: -125.268 flat angles C4'-P-C4' energy: -133.873 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -152.550 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1629.349098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.349098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.884625 (E_RNA) where: Base-Base interactions energy: -1056.703 where: short stacking energy: -465.299 Base-Backbone interact. energy: 0.791 local terms energy: -576.973420 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -117.703 flat angles C4'-P-C4' energy: -136.366 flat angles P-C4'-P energy: -79.597 tors. eta vs tors. theta energy: -131.587 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1465.904972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.904972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.970657 (E_RNA) where: Base-Base interactions energy: -965.253 where: short stacking energy: -402.215 Base-Backbone interact. energy: -0.276 local terms energy: -509.442408 where: bonds (distance) C4'-P energy: -109.707 bonds (distance) P-C4' energy: -131.581 flat angles C4'-P-C4' energy: -102.499 flat angles P-C4'-P energy: -71.705 tors. eta vs tors. theta energy: -93.951 Dist. restrs. and SS energy: 9.066 (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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1339.118972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.118972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.534417 (E_RNA) where: Base-Base interactions energy: -866.735 where: short stacking energy: -365.233 Base-Backbone interact. energy: -1.600 local terms energy: -483.199905 where: bonds (distance) C4'-P energy: -106.654 bonds (distance) P-C4' energy: -100.967 flat angles C4'-P-C4' energy: -126.831 flat angles P-C4'-P energy: -74.659 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1172.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.154221 (E_RNA) where: Base-Base interactions energy: -779.466 where: short stacking energy: -330.204 Base-Backbone interact. energy: -3.586 local terms energy: -410.101787 where: bonds (distance) C4'-P energy: -97.262 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -115.991 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 20.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2407.344786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.344786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.047498 (E_RNA) where: Base-Base interactions energy: -1659.873 where: short stacking energy: -698.380 Base-Backbone interact. energy: -4.257 local terms energy: -744.917299 where: bonds (distance) C4'-P energy: -134.358 bonds (distance) P-C4' energy: -124.610 flat angles C4'-P-C4' energy: -166.848 flat angles P-C4'-P energy: -104.064 tors. eta vs tors. theta energy: -215.038 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2266.301732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.301732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.134664 (E_RNA) where: Base-Base interactions energy: -1530.664 where: short stacking energy: -666.739 Base-Backbone interact. energy: -2.734 local terms energy: -746.736516 where: bonds (distance) C4'-P energy: -145.238 bonds (distance) P-C4' energy: -129.275 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -221.232 Dist. restrs. and SS energy: 13.833 (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: 281 Temperature: 1.000000 Total energy: -2204.440840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.440840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.967136 (E_RNA) where: Base-Base interactions energy: -1494.349 where: short stacking energy: -635.597 Base-Backbone interact. energy: -1.578 local terms energy: -710.039862 where: bonds (distance) C4'-P energy: -125.421 bonds (distance) P-C4' energy: -155.025 flat angles C4'-P-C4' energy: -142.471 flat angles P-C4'-P energy: -100.717 tors. eta vs tors. theta energy: -186.405 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2043.606915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.606915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.218990 (E_RNA) where: Base-Base interactions energy: -1362.186 where: short stacking energy: -554.958 Base-Backbone interact. energy: -0.755 local terms energy: -690.277971 where: bonds (distance) C4'-P energy: -130.090 bonds (distance) P-C4' energy: -134.747 flat angles C4'-P-C4' energy: -137.851 flat angles P-C4'-P energy: -113.907 tors. eta vs tors. theta energy: -173.683 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2041.433071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.433071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.800908 (E_RNA) where: Base-Base interactions energy: -1382.093 where: short stacking energy: -582.780 Base-Backbone interact. energy: 2.178 local terms energy: -669.885613 where: bonds (distance) C4'-P energy: -113.044 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -139.007 flat angles P-C4'-P energy: -89.739 tors. eta vs tors. theta energy: -196.319 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1834.207663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.207663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.860194 (E_RNA) where: Base-Base interactions energy: -1244.083 where: short stacking energy: -527.640 Base-Backbone interact. energy: -3.151 local terms energy: -588.625663 where: bonds (distance) C4'-P energy: -112.712 bonds (distance) P-C4' energy: -120.074 flat angles C4'-P-C4' energy: -126.472 flat angles P-C4'-P energy: -93.780 tors. eta vs tors. theta energy: -135.588 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1640.087747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.087747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.794642 (E_RNA) where: Base-Base interactions energy: -1074.227 where: short stacking energy: -443.671 Base-Backbone interact. energy: 0.144 local terms energy: -569.711691 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -135.103 flat angles C4'-P-C4' energy: -132.851 flat angles P-C4'-P energy: -72.451 tors. eta vs tors. theta energy: -115.445 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1494.033533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.033533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.573912 (E_RNA) where: Base-Base interactions energy: -978.169 where: short stacking energy: -400.918 Base-Backbone interact. energy: 1.380 local terms energy: -523.785823 where: bonds (distance) C4'-P energy: -112.899 bonds (distance) P-C4' energy: -129.716 flat angles C4'-P-C4' energy: -118.334 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -89.832 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1359.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.928152 (E_RNA) where: Base-Base interactions energy: -903.728 where: short stacking energy: -406.359 Base-Backbone interact. energy: -1.527 local terms energy: -464.672528 where: bonds (distance) C4'-P energy: -90.688 bonds (distance) P-C4' energy: -116.713 flat angles C4'-P-C4' energy: -116.656 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 10.053 (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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1196.663739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.663739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.260178 (E_RNA) where: Base-Base interactions energy: -762.051 where: short stacking energy: -328.891 Base-Backbone interact. energy: -0.266 local terms energy: -453.942884 where: bonds (distance) C4'-P energy: -109.955 bonds (distance) P-C4' energy: -129.300 flat angles C4'-P-C4' energy: -100.191 flat angles P-C4'-P energy: -55.063 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 19.596 (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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2428.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.920703 (E_RNA) where: Base-Base interactions energy: -1671.774 where: short stacking energy: -724.926 Base-Backbone interact. energy: -3.563 local terms energy: -754.583612 where: bonds (distance) C4'-P energy: -125.089 bonds (distance) P-C4' energy: -136.653 flat angles C4'-P-C4' energy: -161.072 flat angles P-C4'-P energy: -105.119 tors. eta vs tors. theta energy: -226.651 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2274.235843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.235843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.840395 (E_RNA) where: Base-Base interactions energy: -1530.278 where: short stacking energy: -688.718 Base-Backbone interact. energy: 4.171 local terms energy: -765.732984 where: bonds (distance) C4'-P energy: -126.929 bonds (distance) P-C4' energy: -140.687 flat angles C4'-P-C4' energy: -162.977 flat angles P-C4'-P energy: -111.979 tors. eta vs tors. theta energy: -223.160 Dist. restrs. and SS energy: 17.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2231.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.004241 (E_RNA) where: Base-Base interactions energy: -1542.463 where: short stacking energy: -678.268 Base-Backbone interact. energy: -0.850 local terms energy: -689.691218 where: bonds (distance) C4'-P energy: -130.318 bonds (distance) P-C4' energy: -120.529 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -88.714 tors. eta vs tors. theta energy: -207.260 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2048.841116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.841116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.592038 (E_RNA) where: Base-Base interactions energy: -1398.026 where: short stacking energy: -561.120 Base-Backbone interact. energy: -3.589 local terms energy: -653.977567 where: bonds (distance) C4'-P energy: -120.296 bonds (distance) P-C4' energy: -128.021 flat angles C4'-P-C4' energy: -147.232 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -160.718 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2003.473426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.473426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.310050 (E_RNA) where: Base-Base interactions energy: -1392.813 where: short stacking energy: -586.526 Base-Backbone interact. energy: -1.085 local terms energy: -618.412182 where: bonds (distance) C4'-P energy: -127.517 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -129.088 flat angles P-C4'-P energy: -85.761 tors. eta vs tors. theta energy: -159.930 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1822.868502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.868502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.968739 (E_RNA) where: Base-Base interactions energy: -1210.588 where: short stacking energy: -529.783 Base-Backbone interact. energy: -4.478 local terms energy: -610.902980 where: bonds (distance) C4'-P energy: -123.958 bonds (distance) P-C4' energy: -124.533 flat angles C4'-P-C4' energy: -131.041 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -151.362 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1639.932628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.932628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.683505 (E_RNA) where: Base-Base interactions energy: -1070.249 where: short stacking energy: -460.755 Base-Backbone interact. energy: 3.467 local terms energy: -574.900963 where: bonds (distance) C4'-P energy: -106.161 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -136.973 flat angles P-C4'-P energy: -90.928 tors. eta vs tors. theta energy: -118.601 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1474.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.094782 (E_RNA) where: Base-Base interactions energy: -939.652 where: short stacking energy: -372.503 Base-Backbone interact. energy: -3.089 local terms energy: -542.353776 where: bonds (distance) C4'-P energy: -134.745 bonds (distance) P-C4' energy: -123.382 flat angles C4'-P-C4' energy: -100.643 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -101.107 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1387.369355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.369355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.195634 (E_RNA) where: Base-Base interactions energy: -908.119 where: short stacking energy: -396.520 Base-Backbone interact. energy: 6.956 local terms energy: -494.031898 where: bonds (distance) C4'-P energy: -116.455 bonds (distance) P-C4' energy: -130.793 flat angles C4'-P-C4' energy: -109.441 flat angles P-C4'-P energy: -58.533 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 7.826 (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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1209.427268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.624184 (E_RNA) where: Base-Base interactions energy: -760.693 where: short stacking energy: -313.231 Base-Backbone interact. energy: -0.983 local terms energy: -460.948030 where: bonds (distance) C4'-P energy: -114.405 bonds (distance) P-C4' energy: -117.923 flat angles C4'-P-C4' energy: -98.755 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -78.796 Dist. restrs. and SS energy: 13.197 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2472.426157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.981567 (E_RNA) where: Base-Base interactions energy: -1702.383 where: short stacking energy: -699.431 Base-Backbone interact. energy: -2.200 local terms energy: -769.397866 where: bonds (distance) C4'-P energy: -138.356 bonds (distance) P-C4' energy: -134.670 flat angles C4'-P-C4' energy: -162.995 flat angles P-C4'-P energy: -108.399 tors. eta vs tors. theta energy: -224.978 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2295.371901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.371901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.764370 (E_RNA) where: Base-Base interactions energy: -1544.267 where: short stacking energy: -698.044 Base-Backbone interact. energy: -3.318 local terms energy: -766.179438 where: bonds (distance) C4'-P energy: -141.604 bonds (distance) P-C4' energy: -134.859 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -109.183 tors. eta vs tors. theta energy: -225.037 Dist. restrs. and SS energy: 18.392 (S_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: 283 Temperature: 1.000000 Total energy: -2201.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.380734 (E_RNA) where: Base-Base interactions energy: -1496.646 where: short stacking energy: -634.556 Base-Backbone interact. energy: -0.620 local terms energy: -705.114586 where: bonds (distance) C4'-P energy: -113.884 bonds (distance) P-C4' energy: -141.152 flat angles C4'-P-C4' energy: -153.212 flat angles P-C4'-P energy: -102.920 tors. eta vs tors. theta energy: -193.947 Dist. restrs. and SS energy: 0.858 (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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2036.168449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.168449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.175616 (E_RNA) where: Base-Base interactions energy: -1368.075 where: short stacking energy: -574.592 Base-Backbone interact. energy: -3.517 local terms energy: -672.583059 where: bonds (distance) C4'-P energy: -131.108 bonds (distance) P-C4' energy: -125.647 flat angles C4'-P-C4' energy: -136.584 flat angles P-C4'-P energy: -103.970 tors. eta vs tors. theta energy: -175.275 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1980.821637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.821637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.429123 (E_RNA) where: Base-Base interactions energy: -1340.613 where: short stacking energy: -567.140 Base-Backbone interact. energy: -1.049 local terms energy: -648.766792 where: bonds (distance) C4'-P energy: -118.010 bonds (distance) P-C4' energy: -133.669 flat angles C4'-P-C4' energy: -146.873 flat angles P-C4'-P energy: -78.621 tors. eta vs tors. theta energy: -171.594 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1826.996836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.996836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.088619 (E_RNA) where: Base-Base interactions energy: -1227.919 where: short stacking energy: -534.513 Base-Backbone interact. energy: 1.798 local terms energy: -602.967680 where: bonds (distance) C4'-P energy: -105.886 bonds (distance) P-C4' energy: -120.411 flat angles C4'-P-C4' energy: -136.022 flat angles P-C4'-P energy: -85.397 tors. eta vs tors. theta energy: -155.250 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1673.977394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.977394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.835023 (E_RNA) where: Base-Base interactions energy: -1088.980 where: short stacking energy: -503.203 Base-Backbone interact. energy: 6.688 local terms energy: -594.542807 where: bonds (distance) C4'-P energy: -120.204 bonds (distance) P-C4' energy: -119.993 flat angles C4'-P-C4' energy: -128.763 flat angles P-C4'-P energy: -81.470 tors. eta vs tors. theta energy: -144.113 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1481.370760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.370760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.286301 (E_RNA) where: Base-Base interactions energy: -985.171 where: short stacking energy: -420.012 Base-Backbone interact. energy: -3.887 local terms energy: -498.228446 where: bonds (distance) C4'-P energy: -117.661 bonds (distance) P-C4' energy: -93.881 flat angles C4'-P-C4' energy: -121.197 flat angles P-C4'-P energy: -74.461 tors. eta vs tors. theta energy: -91.029 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1359.207621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.207621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.836439 (E_RNA) where: Base-Base interactions energy: -882.027 where: short stacking energy: -396.643 Base-Backbone interact. energy: 2.070 local terms energy: -496.879027 where: bonds (distance) C4'-P energy: -107.712 bonds (distance) P-C4' energy: -135.442 flat angles C4'-P-C4' energy: -103.517 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: 17.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1209.438341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.438341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.634294 (E_RNA) where: Base-Base interactions energy: -763.578 where: short stacking energy: -346.250 Base-Backbone interact. energy: -4.239 local terms energy: -456.817980 where: bonds (distance) C4'-P energy: -88.826 bonds (distance) P-C4' energy: -117.677 flat angles C4'-P-C4' energy: -114.626 flat angles P-C4'-P energy: -68.473 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 15.196 (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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2450.829738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.829738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.376160 (E_RNA) where: Base-Base interactions energy: -1690.643 where: short stacking energy: -721.246 Base-Backbone interact. energy: 2.899 local terms energy: -765.632932 where: bonds (distance) C4'-P energy: -131.261 bonds (distance) P-C4' energy: -140.642 flat angles C4'-P-C4' energy: -168.552 flat angles P-C4'-P energy: -107.472 tors. eta vs tors. theta energy: -217.706 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2289.655470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.655470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.513986 (E_RNA) where: Base-Base interactions energy: -1552.427 where: short stacking energy: -662.880 Base-Backbone interact. energy: -3.541 local terms energy: -753.545866 where: bonds (distance) C4'-P energy: -135.263 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -149.341 flat angles P-C4'-P energy: -119.554 tors. eta vs tors. theta energy: -219.436 Dist. restrs. and SS energy: 19.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2216.026869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.026869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.461635 (E_RNA) where: Base-Base interactions energy: -1501.025 where: short stacking energy: -654.323 Base-Backbone interact. energy: -2.306 local terms energy: -714.130610 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -138.704 flat angles C4'-P-C4' energy: -149.425 flat angles P-C4'-P energy: -106.000 tors. eta vs tors. theta energy: -196.304 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2023.048119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.048119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.920176 (E_RNA) where: Base-Base interactions energy: -1343.696 where: short stacking energy: -585.556 Base-Backbone interact. energy: -3.897 local terms energy: -684.327193 where: bonds (distance) C4'-P energy: -135.551 bonds (distance) P-C4' energy: -120.598 flat angles C4'-P-C4' energy: -151.314 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -182.171 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2000.899532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.899532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.647004 (E_RNA) where: Base-Base interactions energy: -1344.112 where: short stacking energy: -562.519 Base-Backbone interact. energy: -3.415 local terms energy: -662.120632 where: bonds (distance) C4'-P energy: -127.147 bonds (distance) P-C4' energy: -113.356 flat angles C4'-P-C4' energy: -153.253 flat angles P-C4'-P energy: -95.329 tors. eta vs tors. theta energy: -173.036 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1833.016006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.016006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.528491 (E_RNA) where: Base-Base interactions energy: -1207.425 where: short stacking energy: -518.556 Base-Backbone interact. energy: -2.162 local terms energy: -624.941890 where: bonds (distance) C4'-P energy: -118.362 bonds (distance) P-C4' energy: -121.093 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -91.275 tors. eta vs tors. theta energy: -147.053 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1534.514449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.514449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.464498 (E_RNA) where: Base-Base interactions energy: -983.139 where: short stacking energy: -437.896 Base-Backbone interact. energy: -1.496 local terms energy: -559.829653 where: bonds (distance) C4'-P energy: -114.307 bonds (distance) P-C4' energy: -130.911 flat angles C4'-P-C4' energy: -126.617 flat angles P-C4'-P energy: -72.986 tors. eta vs tors. theta energy: -115.008 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1605.386338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.386338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.136472 (E_RNA) where: Base-Base interactions energy: -1072.516 where: short stacking energy: -483.098 Base-Backbone interact. energy: -0.109 local terms energy: -534.511508 where: bonds (distance) C4'-P energy: -115.634 bonds (distance) P-C4' energy: -94.080 flat angles C4'-P-C4' energy: -125.728 flat angles P-C4'-P energy: -72.165 tors. eta vs tors. theta energy: -126.905 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1383.307374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.307374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.148217 (E_RNA) where: Base-Base interactions energy: -872.615 where: short stacking energy: -386.233 Base-Backbone interact. energy: -2.246 local terms energy: -525.287075 where: bonds (distance) C4'-P energy: -114.548 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -130.497 flat angles P-C4'-P energy: -79.534 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: 16.841 (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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1182.570561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.570561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.227535 (E_RNA) where: Base-Base interactions energy: -754.715 where: short stacking energy: -325.087 Base-Backbone interact. energy: 0.120 local terms energy: -455.632568 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -112.843 flat angles C4'-P-C4' energy: -110.636 flat angles P-C4'-P energy: -70.710 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 27.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2444.392661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.392661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.867968 (E_RNA) where: Base-Base interactions energy: -1684.306 where: short stacking energy: -727.565 Base-Backbone interact. energy: -3.079 local terms energy: -759.483237 where: bonds (distance) C4'-P energy: -144.592 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -151.383 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -228.315 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2270.541070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.541070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.554272 (E_RNA) where: Base-Base interactions energy: -1537.729 where: short stacking energy: -691.799 Base-Backbone interact. energy: -3.594 local terms energy: -741.231118 where: bonds (distance) C4'-P energy: -128.770 bonds (distance) P-C4' energy: -126.941 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -106.424 tors. eta vs tors. theta energy: -226.175 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2187.279090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.279090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.917624 (E_RNA) where: Base-Base interactions energy: -1475.402 where: short stacking energy: -658.950 Base-Backbone interact. energy: -2.726 local terms energy: -711.789872 where: bonds (distance) C4'-P energy: -118.079 bonds (distance) P-C4' energy: -131.682 flat angles C4'-P-C4' energy: -149.662 flat angles P-C4'-P energy: -101.995 tors. eta vs tors. theta energy: -210.372 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2070.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.327281 (E_RNA) where: Base-Base interactions energy: -1421.688 where: short stacking energy: -631.236 Base-Backbone interact. energy: -0.705 local terms energy: -654.934195 where: bonds (distance) C4'-P energy: -119.231 bonds (distance) P-C4' energy: -102.583 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -93.641 tors. eta vs tors. theta energy: -190.511 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2013.258065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.258065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.277758 (E_RNA) where: Base-Base interactions energy: -1347.329 where: short stacking energy: -582.138 Base-Backbone interact. energy: -1.664 local terms energy: -674.284995 where: bonds (distance) C4'-P energy: -119.852 bonds (distance) P-C4' energy: -132.838 flat angles C4'-P-C4' energy: -138.202 flat angles P-C4'-P energy: -93.797 tors. eta vs tors. theta energy: -189.595 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1890.694559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.128342 (E_RNA) where: Base-Base interactions energy: -1241.941 where: short stacking energy: -557.052 Base-Backbone interact. energy: -2.529 local terms energy: -647.659228 where: bonds (distance) C4'-P energy: -127.170 bonds (distance) P-C4' energy: -133.735 flat angles C4'-P-C4' energy: -133.827 flat angles P-C4'-P energy: -87.316 tors. eta vs tors. theta energy: -165.612 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1521.579933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.911972 (E_RNA) where: Base-Base interactions energy: -980.169 where: short stacking energy: -420.022 Base-Backbone interact. energy: 0.585 local terms energy: -553.327778 where: bonds (distance) C4'-P energy: -117.745 bonds (distance) P-C4' energy: -115.567 flat angles C4'-P-C4' energy: -129.541 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1557.370403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.370403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.413602 (E_RNA) where: Base-Base interactions energy: -1029.615 where: short stacking energy: -451.594 Base-Backbone interact. energy: -2.147 local terms energy: -531.651032 where: bonds (distance) C4'-P energy: -89.508 bonds (distance) P-C4' energy: -129.465 flat angles C4'-P-C4' energy: -118.654 flat angles P-C4'-P energy: -72.817 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1325.529739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.529739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.459742 (E_RNA) where: Base-Base interactions energy: -842.342 where: short stacking energy: -373.208 Base-Backbone interact. energy: 3.822 local terms energy: -506.940238 where: bonds (distance) C4'-P energy: -123.947 bonds (distance) P-C4' energy: -124.434 flat angles C4'-P-C4' energy: -113.391 flat angles P-C4'-P energy: -66.881 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 19.930 (S_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: 285 Temperature: 1.350000 Total energy: -1160.477137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.081597 (E_RNA) where: Base-Base interactions energy: -734.117 where: short stacking energy: -317.862 Base-Backbone interact. energy: -2.276 local terms energy: -449.688167 where: bonds (distance) C4'-P energy: -102.556 bonds (distance) P-C4' energy: -120.364 flat angles C4'-P-C4' energy: -102.541 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 25.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2431.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.635008 (E_RNA) where: Base-Base interactions energy: -1705.553 where: short stacking energy: -723.428 Base-Backbone interact. energy: -1.509 local terms energy: -725.572489 where: bonds (distance) C4'-P energy: -135.335 bonds (distance) P-C4' energy: -120.571 flat angles C4'-P-C4' energy: -143.181 flat angles P-C4'-P energy: -100.702 tors. eta vs tors. theta energy: -225.783 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2259.203293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.203293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.459476 (E_RNA) where: Base-Base interactions energy: -1548.934 where: short stacking energy: -663.512 Base-Backbone interact. energy: -2.532 local terms energy: -719.993113 where: bonds (distance) C4'-P energy: -116.558 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -156.825 flat angles P-C4'-P energy: -103.680 tors. eta vs tors. theta energy: -210.040 Dist. restrs. and SS energy: 12.256 (S_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: 286 Temperature: 1.000000 Total energy: -2210.013262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.013262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.136181 (E_RNA) where: Base-Base interactions energy: -1495.032 where: short stacking energy: -632.133 Base-Backbone interact. energy: -1.460 local terms energy: -714.644616 where: bonds (distance) C4'-P energy: -133.955 bonds (distance) P-C4' energy: -156.742 flat angles C4'-P-C4' energy: -144.062 flat angles P-C4'-P energy: -94.485 tors. eta vs tors. theta energy: -185.401 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2056.707669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.707669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.852350 (E_RNA) where: Base-Base interactions energy: -1383.364 where: short stacking energy: -598.141 Base-Backbone interact. energy: -1.465 local terms energy: -679.023174 where: bonds (distance) C4'-P energy: -116.718 bonds (distance) P-C4' energy: -129.404 flat angles C4'-P-C4' energy: -142.121 flat angles P-C4'-P energy: -92.550 tors. eta vs tors. theta energy: -198.230 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1983.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.433810 (E_RNA) where: Base-Base interactions energy: -1354.333 where: short stacking energy: -585.546 Base-Backbone interact. energy: 2.380 local terms energy: -640.480115 where: bonds (distance) C4'-P energy: -121.316 bonds (distance) P-C4' energy: -115.542 flat angles C4'-P-C4' energy: -141.795 flat angles P-C4'-P energy: -78.471 tors. eta vs tors. theta energy: -183.356 Dist. restrs. and SS energy: 9.231 (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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1819.107722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.107722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.279966 (E_RNA) where: Base-Base interactions energy: -1257.154 where: short stacking energy: -520.022 Base-Backbone interact. energy: -3.445 local terms energy: -559.681321 where: bonds (distance) C4'-P energy: -106.736 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -119.698 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -150.141 Dist. restrs. and SS energy: 1.172 (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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1640.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.670891 (E_RNA) where: Base-Base interactions energy: -1066.855 where: short stacking energy: -478.805 Base-Backbone interact. energy: -1.959 local terms energy: -578.856660 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -130.508 flat angles P-C4'-P energy: -94.066 tors. eta vs tors. theta energy: -143.864 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1507.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.347235 (E_RNA) where: Base-Base interactions energy: -1002.836 where: short stacking energy: -390.060 Base-Backbone interact. energy: -3.273 local terms energy: -518.237506 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -114.915 flat angles C4'-P-C4' energy: -119.463 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -97.180 Dist. restrs. and SS energy: 17.337 (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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1274.593169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.593169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.933129 (E_RNA) where: Base-Base interactions energy: -785.485 where: short stacking energy: -345.391 Base-Backbone interact. energy: -0.677 local terms energy: -515.771188 where: bonds (distance) C4'-P energy: -119.472 bonds (distance) P-C4' energy: -126.170 flat angles C4'-P-C4' energy: -128.587 flat angles P-C4'-P energy: -76.948 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 27.340 (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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1224.994843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.994843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.856148 (E_RNA) where: Base-Base interactions energy: -789.628 where: short stacking energy: -350.895 Base-Backbone interact. energy: 3.215 local terms energy: -455.443280 where: bonds (distance) C4'-P energy: -119.876 bonds (distance) P-C4' energy: -117.203 flat angles C4'-P-C4' energy: -106.246 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: 16.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2451.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.273083 (E_RNA) where: Base-Base interactions energy: -1690.561 where: short stacking energy: -697.873 Base-Backbone interact. energy: -3.077 local terms energy: -759.635343 where: bonds (distance) C4'-P energy: -137.697 bonds (distance) P-C4' energy: -144.135 flat angles C4'-P-C4' energy: -152.643 flat angles P-C4'-P energy: -103.733 tors. eta vs tors. theta energy: -221.427 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2251.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.786087 (E_RNA) where: Base-Base interactions energy: -1531.018 where: short stacking energy: -658.014 Base-Backbone interact. energy: -5.376 local terms energy: -727.391566 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -138.535 flat angles C4'-P-C4' energy: -155.350 flat angles P-C4'-P energy: -94.185 tors. eta vs tors. theta energy: -212.958 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2206.413773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.413773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.676720 (E_RNA) where: Base-Base interactions energy: -1499.065 where: short stacking energy: -642.645 Base-Backbone interact. energy: -2.170 local terms energy: -707.442608 where: bonds (distance) C4'-P energy: -135.032 bonds (distance) P-C4' energy: -133.273 flat angles C4'-P-C4' energy: -149.077 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -191.806 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2112.919057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.919057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.681882 (E_RNA) where: Base-Base interactions energy: -1423.797 where: short stacking energy: -627.219 Base-Backbone interact. energy: 0.111 local terms energy: -695.996022 where: bonds (distance) C4'-P energy: -112.156 bonds (distance) P-C4' energy: -137.863 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -86.913 tors. eta vs tors. theta energy: -199.365 Dist. restrs. and SS energy: 6.763 (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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1995.813778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.813778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.919642 (E_RNA) where: Base-Base interactions energy: -1360.565 where: short stacking energy: -579.065 Base-Backbone interact. energy: 3.253 local terms energy: -643.607851 where: bonds (distance) C4'-P energy: -107.086 bonds (distance) P-C4' energy: -135.494 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -94.116 tors. eta vs tors. theta energy: -170.195 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1822.654053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.654053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.520237 (E_RNA) where: Base-Base interactions energy: -1211.196 where: short stacking energy: -505.861 Base-Backbone interact. energy: 3.399 local terms energy: -617.722679 where: bonds (distance) C4'-P energy: -116.720 bonds (distance) P-C4' energy: -128.488 flat angles C4'-P-C4' energy: -139.920 flat angles P-C4'-P energy: -88.316 tors. eta vs tors. theta energy: -144.279 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1595.863310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.863310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.776110 (E_RNA) where: Base-Base interactions energy: -1011.736 where: short stacking energy: -448.504 Base-Backbone interact. energy: 2.089 local terms energy: -591.128559 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -135.458 flat angles C4'-P-C4' energy: -130.787 flat angles P-C4'-P energy: -92.414 tors. eta vs tors. theta energy: -117.815 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1578.125482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.125482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.168810 (E_RNA) where: Base-Base interactions energy: -1030.507 where: short stacking energy: -428.056 Base-Backbone interact. energy: -0.606 local terms energy: -553.055120 where: bonds (distance) C4'-P energy: -110.060 bonds (distance) P-C4' energy: -129.201 flat angles C4'-P-C4' energy: -138.198 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -110.145 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1257.189839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.189839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.549256 (E_RNA) where: Base-Base interactions energy: -826.114 where: short stacking energy: -346.130 Base-Backbone interact. energy: -3.223 local terms energy: -450.212374 where: bonds (distance) C4'-P energy: -111.723 bonds (distance) P-C4' energy: -109.952 flat angles C4'-P-C4' energy: -98.234 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 22.359 (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: 287 Temperature: 1.350000 Total energy: -1252.386979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.386979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.962294 (E_RNA) where: Base-Base interactions energy: -788.066 where: short stacking energy: -332.899 Base-Backbone interact. energy: -4.459 local terms energy: -485.437942 where: bonds (distance) C4'-P energy: -107.377 bonds (distance) P-C4' energy: -126.157 flat angles C4'-P-C4' energy: -107.492 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: 25.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2453.326047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.734936 (E_RNA) where: Base-Base interactions energy: -1702.757 where: short stacking energy: -707.264 Base-Backbone interact. energy: -3.891 local terms energy: -748.086909 where: bonds (distance) C4'-P energy: -142.426 bonds (distance) P-C4' energy: -146.809 flat angles C4'-P-C4' energy: -152.923 flat angles P-C4'-P energy: -92.634 tors. eta vs tors. theta energy: -213.295 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2278.562370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.562370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.580917 (E_RNA) where: Base-Base interactions energy: -1558.694 where: short stacking energy: -681.566 Base-Backbone interact. energy: -4.270 local terms energy: -726.616371 where: bonds (distance) C4'-P energy: -131.364 bonds (distance) P-C4' energy: -120.834 flat angles C4'-P-C4' energy: -155.845 flat angles P-C4'-P energy: -102.333 tors. eta vs tors. theta energy: -216.241 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2202.028114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.028114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.826417 (E_RNA) where: Base-Base interactions energy: -1475.710 where: short stacking energy: -619.889 Base-Backbone interact. energy: -2.635 local terms energy: -725.482059 where: bonds (distance) C4'-P energy: -140.424 bonds (distance) P-C4' energy: -133.264 flat angles C4'-P-C4' energy: -152.979 flat angles P-C4'-P energy: -110.337 tors. eta vs tors. theta energy: -188.478 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2058.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.205413 (E_RNA) where: Base-Base interactions energy: -1386.199 where: short stacking energy: -609.607 Base-Backbone interact. energy: 2.432 local terms energy: -679.438093 where: bonds (distance) C4'-P energy: -113.768 bonds (distance) P-C4' energy: -139.267 flat angles C4'-P-C4' energy: -157.984 flat angles P-C4'-P energy: -97.282 tors. eta vs tors. theta energy: -171.138 Dist. restrs. and SS energy: 4.927 (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: 288 Temperature: 1.100000 Total energy: -1994.931992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.931992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.655241 (E_RNA) where: Base-Base interactions energy: -1338.175 where: short stacking energy: -588.533 Base-Backbone interact. energy: 5.115 local terms energy: -671.595500 where: bonds (distance) C4'-P energy: -131.536 bonds (distance) P-C4' energy: -120.340 flat angles C4'-P-C4' energy: -142.745 flat angles P-C4'-P energy: -101.289 tors. eta vs tors. theta energy: -175.686 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1880.447894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.447894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.431691 (E_RNA) where: Base-Base interactions energy: -1240.852 where: short stacking energy: -518.752 Base-Backbone interact. energy: -1.166 local terms energy: -639.413276 where: bonds (distance) C4'-P energy: -129.067 bonds (distance) P-C4' energy: -117.693 flat angles C4'-P-C4' energy: -138.730 flat angles P-C4'-P energy: -93.292 tors. eta vs tors. theta energy: -160.632 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1660.560509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.560509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.580929 (E_RNA) where: Base-Base interactions energy: -1112.140 where: short stacking energy: -457.679 Base-Backbone interact. energy: 4.943 local terms energy: -562.383707 where: bonds (distance) C4'-P energy: -113.069 bonds (distance) P-C4' energy: -103.138 flat angles C4'-P-C4' energy: -122.110 flat angles P-C4'-P energy: -88.727 tors. eta vs tors. theta energy: -135.339 Dist. restrs. and SS energy: 9.020 (S_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: 288 Temperature: 1.250000 Total energy: -1553.477340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.477340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.477447 (E_RNA) where: Base-Base interactions energy: -1029.012 where: short stacking energy: -433.664 Base-Backbone interact. energy: 1.540 local terms energy: -532.005496 where: bonds (distance) C4'-P energy: -123.893 bonds (distance) P-C4' energy: -101.079 flat angles C4'-P-C4' energy: -125.131 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1310.701678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.701678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.555154 (E_RNA) where: Base-Base interactions energy: -838.812 where: short stacking energy: -368.707 Base-Backbone interact. energy: -4.664 local terms energy: -479.078594 where: bonds (distance) C4'-P energy: -98.753 bonds (distance) P-C4' energy: -118.429 flat angles C4'-P-C4' energy: -126.023 flat angles P-C4'-P energy: -71.296 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1262.376560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.376560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.434211 (E_RNA) where: Base-Base interactions energy: -821.643 where: short stacking energy: -345.676 Base-Backbone interact. energy: 4.249 local terms energy: -458.039658 where: bonds (distance) C4'-P energy: -97.497 bonds (distance) P-C4' energy: -117.505 flat angles C4'-P-C4' energy: -105.673 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2442.287692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.287692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.198868 (E_RNA) where: Base-Base interactions energy: -1696.494 where: short stacking energy: -725.478 Base-Backbone interact. energy: -2.721 local terms energy: -744.983804 where: bonds (distance) C4'-P energy: -133.412 bonds (distance) P-C4' energy: -127.627 flat angles C4'-P-C4' energy: -154.856 flat angles P-C4'-P energy: -107.966 tors. eta vs tors. theta energy: -221.124 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2279.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.152790 (E_RNA) where: Base-Base interactions energy: -1552.772 where: short stacking energy: -681.118 Base-Backbone interact. energy: -3.417 local terms energy: -735.963232 where: bonds (distance) C4'-P energy: -133.936 bonds (distance) P-C4' energy: -133.019 flat angles C4'-P-C4' energy: -160.558 flat angles P-C4'-P energy: -89.310 tors. eta vs tors. theta energy: -219.140 Dist. restrs. and SS energy: 12.540 (S_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: 289 Temperature: 1.000000 Total energy: -2195.968146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.968146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.235105 (E_RNA) where: Base-Base interactions energy: -1446.902 where: short stacking energy: -623.040 Base-Backbone interact. energy: -3.820 local terms energy: -749.513174 where: bonds (distance) C4'-P energy: -137.224 bonds (distance) P-C4' energy: -139.278 flat angles C4'-P-C4' energy: -158.860 flat angles P-C4'-P energy: -113.334 tors. eta vs tors. theta energy: -200.818 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2066.308476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.308476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.111855 (E_RNA) where: Base-Base interactions energy: -1377.453 where: short stacking energy: -588.582 Base-Backbone interact. energy: -1.968 local terms energy: -698.690347 where: bonds (distance) C4'-P energy: -122.758 bonds (distance) P-C4' energy: -136.759 flat angles C4'-P-C4' energy: -148.301 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -200.708 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2036.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.357813 (E_RNA) where: Base-Base interactions energy: -1383.632 where: short stacking energy: -585.503 Base-Backbone interact. energy: -1.810 local terms energy: -659.916027 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -121.190 flat angles C4'-P-C4' energy: -145.115 flat angles P-C4'-P energy: -103.325 tors. eta vs tors. theta energy: -169.593 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1863.222568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.222568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.638379 (E_RNA) where: Base-Base interactions energy: -1276.995 where: short stacking energy: -546.691 Base-Backbone interact. energy: -2.635 local terms energy: -585.007996 where: bonds (distance) C4'-P energy: -106.856 bonds (distance) P-C4' energy: -115.797 flat angles C4'-P-C4' energy: -132.516 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -157.607 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1672.362741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.362741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.767710 (E_RNA) where: Base-Base interactions energy: -1128.476 where: short stacking energy: -493.611 Base-Backbone interact. energy: 0.940 local terms energy: -552.231977 where: bonds (distance) C4'-P energy: -97.323 bonds (distance) P-C4' energy: -122.513 flat angles C4'-P-C4' energy: -115.176 flat angles P-C4'-P energy: -78.387 tors. eta vs tors. theta energy: -138.833 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1519.866949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.866949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.748061 (E_RNA) where: Base-Base interactions energy: -983.162 where: short stacking energy: -434.159 Base-Backbone interact. energy: -4.252 local terms energy: -541.333736 where: bonds (distance) C4'-P energy: -103.976 bonds (distance) P-C4' energy: -125.262 flat angles C4'-P-C4' energy: -121.673 flat angles P-C4'-P energy: -66.482 tors. eta vs tors. theta energy: -123.940 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1274.739360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.739360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.186536 (E_RNA) where: Base-Base interactions energy: -817.854 where: short stacking energy: -342.068 Base-Backbone interact. energy: -1.687 local terms energy: -473.645531 where: bonds (distance) C4'-P energy: -115.321 bonds (distance) P-C4' energy: -119.125 flat angles C4'-P-C4' energy: -110.575 flat angles P-C4'-P energy: -63.740 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 18.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1173.524769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.524769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.758373 (E_RNA) where: Base-Base interactions energy: -749.633 where: short stacking energy: -338.700 Base-Backbone interact. energy: 1.747 local terms energy: -446.872553 where: bonds (distance) C4'-P energy: -100.015 bonds (distance) P-C4' energy: -114.147 flat angles C4'-P-C4' energy: -100.010 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 21.234 (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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2466.830113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.830113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.005556 (E_RNA) where: Base-Base interactions energy: -1693.623 where: short stacking energy: -717.119 Base-Backbone interact. energy: -4.675 local terms energy: -769.708010 where: bonds (distance) C4'-P energy: -131.407 bonds (distance) P-C4' energy: -155.266 flat angles C4'-P-C4' energy: -149.509 flat angles P-C4'-P energy: -109.062 tors. eta vs tors. theta energy: -224.464 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2303.751809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.751809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.311774 (E_RNA) where: Base-Base interactions energy: -1578.631 where: short stacking energy: -668.610 Base-Backbone interact. energy: -7.316 local terms energy: -729.364377 where: bonds (distance) C4'-P energy: -126.484 bonds (distance) P-C4' energy: -141.162 flat angles C4'-P-C4' energy: -144.668 flat angles P-C4'-P energy: -103.784 tors. eta vs tors. theta energy: -213.266 Dist. restrs. and SS energy: 11.560 (S_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: -2181.592526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.592526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.044746 (E_RNA) where: Base-Base interactions energy: -1472.852 where: short stacking energy: -663.926 Base-Backbone interact. energy: 7.550 local terms energy: -719.742958 where: bonds (distance) C4'-P energy: -133.997 bonds (distance) P-C4' energy: -124.032 flat angles C4'-P-C4' energy: -156.715 flat angles P-C4'-P energy: -106.630 tors. eta vs tors. theta energy: -198.369 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2062.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.991175 (E_RNA) where: Base-Base interactions energy: -1379.004 where: short stacking energy: -593.966 Base-Backbone interact. energy: 0.058 local terms energy: -694.044923 where: bonds (distance) C4'-P energy: -123.741 bonds (distance) P-C4' energy: -147.358 flat angles C4'-P-C4' energy: -149.638 flat angles P-C4'-P energy: -86.025 tors. eta vs tors. theta energy: -187.282 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2030.455062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.605307 (E_RNA) where: Base-Base interactions energy: -1383.707 where: short stacking energy: -613.238 Base-Backbone interact. energy: -1.779 local terms energy: -653.119950 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -129.611 flat angles C4'-P-C4' energy: -142.671 flat angles P-C4'-P energy: -94.481 tors. eta vs tors. theta energy: -171.260 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1891.233469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.233469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.797133 (E_RNA) where: Base-Base interactions energy: -1261.006 where: short stacking energy: -567.148 Base-Backbone interact. energy: -3.452 local terms energy: -628.338583 where: bonds (distance) C4'-P energy: -117.906 bonds (distance) P-C4' energy: -136.239 flat angles C4'-P-C4' energy: -141.298 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -152.780 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1630.205243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.205243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.411767 (E_RNA) where: Base-Base interactions energy: -1102.904 where: short stacking energy: -464.125 Base-Backbone interact. energy: -2.442 local terms energy: -535.065196 where: bonds (distance) C4'-P energy: -95.632 bonds (distance) P-C4' energy: -119.125 flat angles C4'-P-C4' energy: -126.038 flat angles P-C4'-P energy: -74.530 tors. eta vs tors. theta energy: -119.740 Dist. restrs. and SS energy: 10.207 (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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1551.850052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.850052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.729810 (E_RNA) where: Base-Base interactions energy: -989.168 where: short stacking energy: -430.980 Base-Backbone interact. energy: -3.015 local terms energy: -565.547044 where: bonds (distance) C4'-P energy: -107.496 bonds (distance) P-C4' energy: -119.908 flat angles C4'-P-C4' energy: -131.157 flat angles P-C4'-P energy: -88.768 tors. eta vs tors. theta energy: -118.219 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1293.480506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.480506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.990073 (E_RNA) where: Base-Base interactions energy: -843.412 where: short stacking energy: -334.159 Base-Backbone interact. energy: -3.926 local terms energy: -466.652654 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -118.168 flat angles C4'-P-C4' energy: -106.062 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: 20.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1184.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.264123 (E_RNA) where: Base-Base interactions energy: -754.930 where: short stacking energy: -323.872 Base-Backbone interact. energy: 4.550 local terms energy: -460.883410 where: bonds (distance) C4'-P energy: -93.297 bonds (distance) P-C4' energy: -116.637 flat angles C4'-P-C4' energy: -122.672 flat angles P-C4'-P energy: -67.428 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 27.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2444.674376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.674376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.821318 (E_RNA) where: Base-Base interactions energy: -1701.419 where: short stacking energy: -723.684 Base-Backbone interact. energy: -2.509 local terms energy: -742.892754 where: bonds (distance) C4'-P energy: -140.249 bonds (distance) P-C4' energy: -144.524 flat angles C4'-P-C4' energy: -141.138 flat angles P-C4'-P energy: -97.094 tors. eta vs tors. theta energy: -219.888 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2308.803138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.803138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.566449 (E_RNA) where: Base-Base interactions energy: -1562.517 where: short stacking energy: -683.297 Base-Backbone interact. energy: -4.926 local terms energy: -755.123450 where: bonds (distance) C4'-P energy: -135.081 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -151.105 flat angles P-C4'-P energy: -99.489 tors. eta vs tors. theta energy: -221.038 Dist. restrs. and SS energy: 13.763 (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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2189.076594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.076594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.722605 (E_RNA) where: Base-Base interactions energy: -1465.891 where: short stacking energy: -639.632 Base-Backbone interact. energy: 1.307 local terms energy: -726.138824 where: bonds (distance) C4'-P energy: -126.672 bonds (distance) P-C4' energy: -130.367 flat angles C4'-P-C4' energy: -158.515 flat angles P-C4'-P energy: -109.712 tors. eta vs tors. theta energy: -200.873 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2062.030052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.030052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.123323 (E_RNA) where: Base-Base interactions energy: -1403.497 where: short stacking energy: -575.991 Base-Backbone interact. energy: -0.301 local terms energy: -668.325545 where: bonds (distance) C4'-P energy: -126.531 bonds (distance) P-C4' energy: -130.103 flat angles C4'-P-C4' energy: -142.541 flat angles P-C4'-P energy: -101.365 tors. eta vs tors. theta energy: -167.786 Dist. restrs. and SS energy: 10.093 (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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2006.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.171239 (E_RNA) where: Base-Base interactions energy: -1336.183 where: short stacking energy: -593.022 Base-Backbone interact. energy: -3.585 local terms energy: -676.403825 where: bonds (distance) C4'-P energy: -135.699 bonds (distance) P-C4' energy: -130.830 flat angles C4'-P-C4' energy: -147.125 flat angles P-C4'-P energy: -84.367 tors. eta vs tors. theta energy: -178.383 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1855.814642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.814642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.614007 (E_RNA) where: Base-Base interactions energy: -1234.003 where: short stacking energy: -531.382 Base-Backbone interact. energy: -1.119 local terms energy: -622.491545 where: bonds (distance) C4'-P energy: -124.844 bonds (distance) P-C4' energy: -122.430 flat angles C4'-P-C4' energy: -135.494 flat angles P-C4'-P energy: -84.401 tors. eta vs tors. theta energy: -155.323 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1678.398359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.398359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.320629 (E_RNA) where: Base-Base interactions energy: -1106.088 where: short stacking energy: -466.351 Base-Backbone interact. energy: -3.881 local terms energy: -576.351636 where: bonds (distance) C4'-P energy: -109.354 bonds (distance) P-C4' energy: -115.722 flat angles C4'-P-C4' energy: -144.850 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -120.009 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1553.910762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.910762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.077597 (E_RNA) where: Base-Base interactions energy: -995.567 where: short stacking energy: -414.103 Base-Backbone interact. energy: -1.243 local terms energy: -560.267700 where: bonds (distance) C4'-P energy: -127.867 bonds (distance) P-C4' energy: -112.672 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -82.209 tors. eta vs tors. theta energy: -116.325 Dist. restrs. and SS energy: 3.167 (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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1313.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.158508 (E_RNA) where: Base-Base interactions energy: -831.458 where: short stacking energy: -365.253 Base-Backbone interact. energy: 1.419 local terms energy: -501.118899 where: bonds (distance) C4'-P energy: -116.818 bonds (distance) P-C4' energy: -107.361 flat angles C4'-P-C4' energy: -110.697 flat angles P-C4'-P energy: -87.486 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 17.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1180.174925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.174925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.207797 (E_RNA) where: Base-Base interactions energy: -736.704 where: short stacking energy: -318.960 Base-Backbone interact. energy: 4.013 local terms energy: -473.516621 where: bonds (distance) C4'-P energy: -120.579 bonds (distance) P-C4' energy: -132.108 flat angles C4'-P-C4' energy: -110.131 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 26.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2439.837687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.837687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.790487 (E_RNA) where: Base-Base interactions energy: -1679.703 where: short stacking energy: -722.415 Base-Backbone interact. energy: -0.408 local terms energy: -761.679548 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -138.206 flat angles C4'-P-C4' energy: -158.706 flat angles P-C4'-P energy: -97.975 tors. eta vs tors. theta energy: -232.353 Dist. restrs. and SS energy: 1.953 (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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2330.338604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.338604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.785310 (E_RNA) where: Base-Base interactions energy: -1585.052 where: short stacking energy: -700.804 Base-Backbone interact. energy: -0.929 local terms energy: -758.804648 where: bonds (distance) C4'-P energy: -130.228 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -164.417 flat angles P-C4'-P energy: -106.176 tors. eta vs tors. theta energy: -219.975 Dist. restrs. and SS energy: 14.447 (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: 292 Temperature: 1.000000 Total energy: -2218.874594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.874594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.100997 (E_RNA) where: Base-Base interactions energy: -1495.363 where: short stacking energy: -652.808 Base-Backbone interact. energy: -2.335 local terms energy: -722.403197 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -145.853 flat angles C4'-P-C4' energy: -152.223 flat angles P-C4'-P energy: -108.588 tors. eta vs tors. theta energy: -203.096 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2072.271344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.271344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.002317 (E_RNA) where: Base-Base interactions energy: -1419.942 where: short stacking energy: -602.082 Base-Backbone interact. energy: -1.978 local terms energy: -664.082034 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -134.309 flat angles C4'-P-C4' energy: -148.892 flat angles P-C4'-P energy: -81.302 tors. eta vs tors. theta energy: -185.527 Dist. restrs. and SS energy: 13.731 (S_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: 292 Temperature: 1.100000 Total energy: -1990.281437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.613553 (E_RNA) where: Base-Base interactions energy: -1319.194 where: short stacking energy: -587.911 Base-Backbone interact. energy: -4.024 local terms energy: -677.395500 where: bonds (distance) C4'-P energy: -128.403 bonds (distance) P-C4' energy: -128.705 flat angles C4'-P-C4' energy: -139.197 flat angles P-C4'-P energy: -98.681 tors. eta vs tors. theta energy: -182.409 Dist. restrs. and SS energy: 10.332 (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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1921.002847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.002847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.964847 (E_RNA) where: Base-Base interactions energy: -1317.071 where: short stacking energy: -552.950 Base-Backbone interact. energy: -0.557 local terms energy: -605.336873 where: bonds (distance) C4'-P energy: -122.190 bonds (distance) P-C4' energy: -89.371 flat angles C4'-P-C4' energy: -126.260 flat angles P-C4'-P energy: -95.923 tors. eta vs tors. theta energy: -171.593 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1711.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.492120 (E_RNA) where: Base-Base interactions energy: -1156.518 where: short stacking energy: -469.135 Base-Backbone interact. energy: 0.947 local terms energy: -559.920950 where: bonds (distance) C4'-P energy: -97.317 bonds (distance) P-C4' energy: -123.244 flat angles C4'-P-C4' energy: -127.900 flat angles P-C4'-P energy: -82.106 tors. eta vs tors. theta energy: -129.353 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1518.000721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.000721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.185090 (E_RNA) where: Base-Base interactions energy: -964.596 where: short stacking energy: -459.207 Base-Backbone interact. energy: -2.012 local terms energy: -557.577595 where: bonds (distance) C4'-P energy: -103.593 bonds (distance) P-C4' energy: -117.962 flat angles C4'-P-C4' energy: -137.697 flat angles P-C4'-P energy: -71.191 tors. eta vs tors. theta energy: -127.135 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1300.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.318379 (E_RNA) where: Base-Base interactions energy: -826.570 where: short stacking energy: -355.992 Base-Backbone interact. energy: 2.673 local terms energy: -496.420910 where: bonds (distance) C4'-P energy: -128.640 bonds (distance) P-C4' energy: -120.046 flat angles C4'-P-C4' energy: -106.657 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: 19.362 (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: 292 Temperature: 1.350000 Total energy: -1181.270151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.270151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.824672 (E_RNA) where: Base-Base interactions energy: -768.861 where: short stacking energy: -307.724 Base-Backbone interact. energy: 2.511 local terms energy: -436.474684 where: bonds (distance) C4'-P energy: -104.507 bonds (distance) P-C4' energy: -127.906 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 21.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2449.837045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.837045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.441675 (E_RNA) where: Base-Base interactions energy: -1692.600 where: short stacking energy: -722.825 Base-Backbone interact. energy: -3.595 local terms energy: -756.245723 where: bonds (distance) C4'-P energy: -130.719 bonds (distance) P-C4' energy: -126.277 flat angles C4'-P-C4' energy: -158.327 flat angles P-C4'-P energy: -113.753 tors. eta vs tors. theta energy: -227.170 Dist. restrs. and SS energy: 2.605 (S_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: 293 Temperature: 0.950000 Total energy: -2288.017193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.017193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.174125 (E_RNA) where: Base-Base interactions energy: -1538.869 where: short stacking energy: -673.108 Base-Backbone interact. energy: -2.830 local terms energy: -759.475528 where: bonds (distance) C4'-P energy: -135.499 bonds (distance) P-C4' energy: -142.442 flat angles C4'-P-C4' energy: -160.148 flat angles P-C4'-P energy: -106.383 tors. eta vs tors. theta energy: -215.004 Dist. restrs. and SS energy: 13.157 (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: 293 Temperature: 1.000000 Total energy: -2194.821971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.821971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.308265 (E_RNA) where: Base-Base interactions energy: -1480.369 where: short stacking energy: -649.623 Base-Backbone interact. energy: -0.404 local terms energy: -717.535141 where: bonds (distance) C4'-P energy: -124.851 bonds (distance) P-C4' energy: -128.321 flat angles C4'-P-C4' energy: -151.426 flat angles P-C4'-P energy: -112.182 tors. eta vs tors. theta energy: -200.755 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2099.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.044839 (E_RNA) where: Base-Base interactions energy: -1422.655 where: short stacking energy: -618.387 Base-Backbone interact. energy: 4.932 local terms energy: -690.320973 where: bonds (distance) C4'-P energy: -132.956 bonds (distance) P-C4' energy: -133.620 flat angles C4'-P-C4' energy: -160.033 flat angles P-C4'-P energy: -94.362 tors. eta vs tors. theta energy: -169.350 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2013.375359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.375359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.636354 (E_RNA) where: Base-Base interactions energy: -1345.269 where: short stacking energy: -615.658 Base-Backbone interact. energy: -2.905 local terms energy: -678.462327 where: bonds (distance) C4'-P energy: -115.816 bonds (distance) P-C4' energy: -137.125 flat angles C4'-P-C4' energy: -151.681 flat angles P-C4'-P energy: -94.640 tors. eta vs tors. theta energy: -179.200 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1895.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.310178 (E_RNA) where: Base-Base interactions energy: -1273.026 where: short stacking energy: -531.277 Base-Backbone interact. energy: -2.994 local terms energy: -621.289983 where: bonds (distance) C4'-P energy: -111.575 bonds (distance) P-C4' energy: -126.314 flat angles C4'-P-C4' energy: -134.554 flat angles P-C4'-P energy: -86.081 tors. eta vs tors. theta energy: -162.766 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1728.839814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.839814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.377342 (E_RNA) where: Base-Base interactions energy: -1131.029 where: short stacking energy: -498.652 Base-Backbone interact. energy: -2.035 local terms energy: -601.313134 where: bonds (distance) C4'-P energy: -113.437 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -145.385 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -130.753 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1563.757179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.757179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.401701 (E_RNA) where: Base-Base interactions energy: -996.402 where: short stacking energy: -431.598 Base-Backbone interact. energy: -4.371 local terms energy: -564.628956 where: bonds (distance) C4'-P energy: -123.668 bonds (distance) P-C4' energy: -125.470 flat angles C4'-P-C4' energy: -120.740 flat angles P-C4'-P energy: -84.030 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1286.740825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.740825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.922636 (E_RNA) where: Base-Base interactions energy: -838.879 where: short stacking energy: -361.653 Base-Backbone interact. energy: 2.495 local terms energy: -463.538225 where: bonds (distance) C4'-P energy: -85.742 bonds (distance) P-C4' energy: -133.056 flat angles C4'-P-C4' energy: -108.697 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -89.132 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1211.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.052656 (E_RNA) where: Base-Base interactions energy: -773.463 where: short stacking energy: -315.512 Base-Backbone interact. energy: 3.321 local terms energy: -455.910683 where: bonds (distance) C4'-P energy: -111.862 bonds (distance) P-C4' energy: -101.691 flat angles C4'-P-C4' energy: -118.749 flat angles P-C4'-P energy: -56.212 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2468.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.007500 (E_RNA) where: Base-Base interactions energy: -1700.863 where: short stacking energy: -707.015 Base-Backbone interact. energy: -6.181 local terms energy: -764.963789 where: bonds (distance) C4'-P energy: -146.399 bonds (distance) P-C4' energy: -144.476 flat angles C4'-P-C4' energy: -158.807 flat angles P-C4'-P energy: -98.926 tors. eta vs tors. theta energy: -216.355 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2257.767334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.767334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.263770 (E_RNA) where: Base-Base interactions energy: -1542.362 where: short stacking energy: -665.919 Base-Backbone interact. energy: -2.980 local terms energy: -725.921877 where: bonds (distance) C4'-P energy: -126.370 bonds (distance) P-C4' energy: -132.394 flat angles C4'-P-C4' energy: -149.267 flat angles P-C4'-P energy: -109.279 tors. eta vs tors. theta energy: -208.611 Dist. restrs. and SS energy: 13.496 (S_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: 294 Temperature: 1.000000 Total energy: -2241.236583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.236583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.857790 (E_RNA) where: Base-Base interactions energy: -1492.647 where: short stacking energy: -654.594 Base-Backbone interact. energy: 1.590 local terms energy: -751.800562 where: bonds (distance) C4'-P energy: -133.504 bonds (distance) P-C4' energy: -141.023 flat angles C4'-P-C4' energy: -163.397 flat angles P-C4'-P energy: -108.566 tors. eta vs tors. theta energy: -205.311 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2108.447523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.447523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.909752 (E_RNA) where: Base-Base interactions energy: -1452.843 where: short stacking energy: -603.591 Base-Backbone interact. energy: -2.315 local terms energy: -659.752176 where: bonds (distance) C4'-P energy: -129.962 bonds (distance) P-C4' energy: -115.143 flat angles C4'-P-C4' energy: -139.618 flat angles P-C4'-P energy: -89.068 tors. eta vs tors. theta energy: -185.963 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1998.082558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.082558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.852314 (E_RNA) where: Base-Base interactions energy: -1335.057 where: short stacking energy: -556.943 Base-Backbone interact. energy: 2.096 local terms energy: -671.891851 where: bonds (distance) C4'-P energy: -128.481 bonds (distance) P-C4' energy: -129.783 flat angles C4'-P-C4' energy: -138.131 flat angles P-C4'-P energy: -101.719 tors. eta vs tors. theta energy: -173.778 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1918.561495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.561495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.892099 (E_RNA) where: Base-Base interactions energy: -1290.819 where: short stacking energy: -565.115 Base-Backbone interact. energy: -1.947 local terms energy: -628.126486 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -120.034 flat angles C4'-P-C4' energy: -135.936 flat angles P-C4'-P energy: -86.701 tors. eta vs tors. theta energy: -173.009 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1756.185518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.185518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.520750 (E_RNA) where: Base-Base interactions energy: -1165.959 where: short stacking energy: -494.850 Base-Backbone interact. energy: -4.918 local terms energy: -594.643560 where: bonds (distance) C4'-P energy: -123.169 bonds (distance) P-C4' energy: -125.474 flat angles C4'-P-C4' energy: -116.981 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -148.684 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1506.415611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.415611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.178712 (E_RNA) where: Base-Base interactions energy: -962.566 where: short stacking energy: -422.810 Base-Backbone interact. energy: -1.985 local terms energy: -545.628233 where: bonds (distance) C4'-P energy: -97.693 bonds (distance) P-C4' energy: -124.792 flat angles C4'-P-C4' energy: -111.612 flat angles P-C4'-P energy: -90.375 tors. eta vs tors. theta energy: -121.156 Dist. restrs. and SS energy: 3.763 (S_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: 294 Temperature: 1.300000 Total energy: -1362.976566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.976566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.513779 (E_RNA) where: Base-Base interactions energy: -905.866 where: short stacking energy: -393.054 Base-Backbone interact. energy: 3.820 local terms energy: -470.467504 where: bonds (distance) C4'-P energy: -94.877 bonds (distance) P-C4' energy: -109.350 flat angles C4'-P-C4' energy: -112.634 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -90.247 Dist. restrs. and SS energy: 9.537 (S_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: 294 Temperature: 1.350000 Total energy: -1239.783937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.783937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.441395 (E_RNA) where: Base-Base interactions energy: -784.982 where: short stacking energy: -338.066 Base-Backbone interact. energy: 2.735 local terms energy: -469.194585 where: bonds (distance) C4'-P energy: -102.208 bonds (distance) P-C4' energy: -126.783 flat angles C4'-P-C4' energy: -112.141 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2437.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.335999 (E_RNA) where: Base-Base interactions energy: -1711.992 where: short stacking energy: -699.310 Base-Backbone interact. energy: 0.842 local terms energy: -730.186843 where: bonds (distance) C4'-P energy: -113.857 bonds (distance) P-C4' energy: -149.464 flat angles C4'-P-C4' energy: -147.282 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -218.983 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2293.762870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.762870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.067467 (E_RNA) where: Base-Base interactions energy: -1547.468 where: short stacking energy: -668.620 Base-Backbone interact. energy: -1.959 local terms energy: -745.640317 where: bonds (distance) C4'-P energy: -138.792 bonds (distance) P-C4' energy: -141.195 flat angles C4'-P-C4' energy: -157.024 flat angles P-C4'-P energy: -102.023 tors. eta vs tors. theta energy: -206.607 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2230.000485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.000485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.346431 (E_RNA) where: Base-Base interactions energy: -1522.597 where: short stacking energy: -655.575 Base-Backbone interact. energy: -5.483 local terms energy: -716.266260 where: bonds (distance) C4'-P energy: -125.646 bonds (distance) P-C4' energy: -134.452 flat angles C4'-P-C4' energy: -152.118 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -212.216 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2097.888268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.888268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.304872 (E_RNA) where: Base-Base interactions energy: -1429.077 where: short stacking energy: -605.478 Base-Backbone interact. energy: -1.392 local terms energy: -676.836728 where: bonds (distance) C4'-P energy: -124.798 bonds (distance) P-C4' energy: -137.894 flat angles C4'-P-C4' energy: -138.012 flat angles P-C4'-P energy: -92.364 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2036.041168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.041168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.481816 (E_RNA) where: Base-Base interactions energy: -1373.913 where: short stacking energy: -599.835 Base-Backbone interact. energy: -2.842 local terms energy: -664.727601 where: bonds (distance) C4'-P energy: -129.010 bonds (distance) P-C4' energy: -130.733 flat angles C4'-P-C4' energy: -134.524 flat angles P-C4'-P energy: -87.171 tors. eta vs tors. theta energy: -183.289 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1954.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.187167 (E_RNA) where: Base-Base interactions energy: -1297.007 where: short stacking energy: -561.390 Base-Backbone interact. energy: -3.056 local terms energy: -656.124223 where: bonds (distance) C4'-P energy: -122.331 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -143.439 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -165.471 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1714.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.316816 (E_RNA) where: Base-Base interactions energy: -1145.832 where: short stacking energy: -500.285 Base-Backbone interact. energy: -1.885 local terms energy: -572.600268 where: bonds (distance) C4'-P energy: -128.587 bonds (distance) P-C4' energy: -114.090 flat angles C4'-P-C4' energy: -106.512 flat angles P-C4'-P energy: -77.077 tors. eta vs tors. theta energy: -146.335 Dist. restrs. and SS energy: 5.766 (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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1566.542945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.542945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.310433 (E_RNA) where: Base-Base interactions energy: -1028.037 where: short stacking energy: -450.178 Base-Backbone interact. energy: 3.364 local terms energy: -548.637136 where: bonds (distance) C4'-P energy: -96.951 bonds (distance) P-C4' energy: -123.375 flat angles C4'-P-C4' energy: -114.793 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -129.372 Dist. restrs. and SS energy: 6.767 (S_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: 295 Temperature: 1.300000 Total energy: -1306.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.351186 (E_RNA) where: Base-Base interactions energy: -831.023 where: short stacking energy: -341.649 Base-Backbone interact. energy: 0.987 local terms energy: -494.315752 where: bonds (distance) C4'-P energy: -110.211 bonds (distance) P-C4' energy: -128.622 flat angles C4'-P-C4' energy: -122.852 flat angles P-C4'-P energy: -69.146 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: 17.427 (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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1210.529570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.529570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.479537 (E_RNA) where: Base-Base interactions energy: -771.928 where: short stacking energy: -338.275 Base-Backbone interact. energy: -1.891 local terms energy: -456.660375 where: bonds (distance) C4'-P energy: -126.129 bonds (distance) P-C4' energy: -103.550 flat angles C4'-P-C4' energy: -90.840 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 19.950 (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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2455.546550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.546550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.096627 (E_RNA) where: Base-Base interactions energy: -1688.534 where: short stacking energy: -701.216 Base-Backbone interact. energy: 2.510 local terms energy: -773.072316 where: bonds (distance) C4'-P energy: -143.825 bonds (distance) P-C4' energy: -130.301 flat angles C4'-P-C4' energy: -168.088 flat angles P-C4'-P energy: -108.707 tors. eta vs tors. theta energy: -222.152 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2297.519403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.519403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.499901 (E_RNA) where: Base-Base interactions energy: -1555.744 where: short stacking energy: -690.992 Base-Backbone interact. energy: -4.324 local terms energy: -739.431540 where: bonds (distance) C4'-P energy: -130.803 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -158.320 flat angles P-C4'-P energy: -109.272 tors. eta vs tors. theta energy: -203.074 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2215.161631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.161631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.233565 (E_RNA) where: Base-Base interactions energy: -1472.639 where: short stacking energy: -642.092 Base-Backbone interact. energy: -4.210 local terms energy: -754.385041 where: bonds (distance) C4'-P energy: -141.267 bonds (distance) P-C4' energy: -136.154 flat angles C4'-P-C4' energy: -165.087 flat angles P-C4'-P energy: -100.331 tors. eta vs tors. theta energy: -211.547 Dist. restrs. and SS energy: 16.072 (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: 296 Temperature: 1.050000 Total energy: -2036.955346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.955346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.119349 (E_RNA) where: Base-Base interactions energy: -1370.669 where: short stacking energy: -594.570 Base-Backbone interact. energy: -3.108 local terms energy: -670.342304 where: bonds (distance) C4'-P energy: -115.535 bonds (distance) P-C4' energy: -120.391 flat angles C4'-P-C4' energy: -154.718 flat angles P-C4'-P energy: -91.707 tors. eta vs tors. theta energy: -187.991 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1998.671494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.671494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.534594 (E_RNA) where: Base-Base interactions energy: -1375.830 where: short stacking energy: -578.825 Base-Backbone interact. energy: -0.866 local terms energy: -626.838039 where: bonds (distance) C4'-P energy: -117.351 bonds (distance) P-C4' energy: -119.247 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -80.785 tors. eta vs tors. theta energy: -177.295 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1889.372252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.372252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.784839 (E_RNA) where: Base-Base interactions energy: -1274.073 where: short stacking energy: -547.012 Base-Backbone interact. energy: -2.452 local terms energy: -614.260421 where: bonds (distance) C4'-P energy: -129.322 bonds (distance) P-C4' energy: -101.787 flat angles C4'-P-C4' energy: -123.752 flat angles P-C4'-P energy: -91.675 tors. eta vs tors. theta energy: -167.724 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1645.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.319522 (E_RNA) where: Base-Base interactions energy: -1113.752 where: short stacking energy: -472.708 Base-Backbone interact. energy: -1.212 local terms energy: -546.356233 where: bonds (distance) C4'-P energy: -107.175 bonds (distance) P-C4' energy: -102.980 flat angles C4'-P-C4' energy: -137.886 flat angles P-C4'-P energy: -79.328 tors. eta vs tors. theta energy: -118.988 Dist. restrs. and SS energy: 15.685 (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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1531.496894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.496894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.758365 (E_RNA) where: Base-Base interactions energy: -1015.309 where: short stacking energy: -452.732 Base-Backbone interact. energy: -0.676 local terms energy: -525.773773 where: bonds (distance) C4'-P energy: -92.800 bonds (distance) P-C4' energy: -117.889 flat angles C4'-P-C4' energy: -128.918 flat angles P-C4'-P energy: -84.581 tors. eta vs tors. theta energy: -101.585 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1284.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.477860 (E_RNA) where: Base-Base interactions energy: -825.834 where: short stacking energy: -341.555 Base-Backbone interact. energy: -4.455 local terms energy: -465.188890 where: bonds (distance) C4'-P energy: -111.081 bonds (distance) P-C4' energy: -108.162 flat angles C4'-P-C4' energy: -119.078 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: 10.493 (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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1238.140971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.140971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.177954 (E_RNA) where: Base-Base interactions energy: -823.786 where: short stacking energy: -312.711 Base-Backbone interact. energy: -0.993 local terms energy: -435.398735 where: bonds (distance) C4'-P energy: -95.932 bonds (distance) P-C4' energy: -102.644 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -68.267 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 22.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2423.660690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.660690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.049826 (E_RNA) where: Base-Base interactions energy: -1660.985 where: short stacking energy: -697.336 Base-Backbone interact. energy: -5.690 local terms energy: -761.375109 where: bonds (distance) C4'-P energy: -152.798 bonds (distance) P-C4' energy: -139.971 flat angles C4'-P-C4' energy: -151.314 flat angles P-C4'-P energy: -102.951 tors. eta vs tors. theta energy: -214.340 Dist. restrs. and SS energy: 4.389 (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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2265.652359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.652359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.898873 (E_RNA) where: Base-Base interactions energy: -1529.460 where: short stacking energy: -663.069 Base-Backbone interact. energy: -2.573 local terms energy: -734.866043 where: bonds (distance) C4'-P energy: -126.616 bonds (distance) P-C4' energy: -136.811 flat angles C4'-P-C4' energy: -159.198 flat angles P-C4'-P energy: -115.592 tors. eta vs tors. theta energy: -196.648 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2227.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.901761 (E_RNA) where: Base-Base interactions energy: -1514.487 where: short stacking energy: -647.783 Base-Backbone interact. energy: -3.996 local terms energy: -725.418736 where: bonds (distance) C4'-P energy: -137.682 bonds (distance) P-C4' energy: -142.158 flat angles C4'-P-C4' energy: -150.855 flat angles P-C4'-P energy: -93.227 tors. eta vs tors. theta energy: -201.497 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2078.432782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.432782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.901014 (E_RNA) where: Base-Base interactions energy: -1395.492 where: short stacking energy: -604.481 Base-Backbone interact. energy: -5.283 local terms energy: -686.126268 where: bonds (distance) C4'-P energy: -137.704 bonds (distance) P-C4' energy: -134.425 flat angles C4'-P-C4' energy: -149.146 flat angles P-C4'-P energy: -82.213 tors. eta vs tors. theta energy: -182.639 Dist. restrs. and SS energy: 8.468 (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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2017.447174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.447174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.531584 (E_RNA) where: Base-Base interactions energy: -1388.994 where: short stacking energy: -588.314 Base-Backbone interact. energy: 1.869 local terms energy: -634.407053 where: bonds (distance) C4'-P energy: -118.078 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -137.407 flat angles P-C4'-P energy: -66.930 tors. eta vs tors. theta energy: -176.619 Dist. restrs. and SS energy: 4.084 (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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1879.647982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.647982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.506407 (E_RNA) where: Base-Base interactions energy: -1236.093 where: short stacking energy: -526.835 Base-Backbone interact. energy: -2.720 local terms energy: -642.694269 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -119.559 flat angles C4'-P-C4' energy: -149.570 flat angles P-C4'-P energy: -84.365 tors. eta vs tors. theta energy: -160.008 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1758.706451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.706451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.088502 (E_RNA) where: Base-Base interactions energy: -1188.093 where: short stacking energy: -498.322 Base-Backbone interact. energy: 3.128 local terms energy: -578.123455 where: bonds (distance) C4'-P energy: -119.275 bonds (distance) P-C4' energy: -126.068 flat angles C4'-P-C4' energy: -125.798 flat angles P-C4'-P energy: -79.751 tors. eta vs tors. theta energy: -127.231 Dist. restrs. and SS energy: 4.382 (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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1546.909713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.909713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.809281 (E_RNA) where: Base-Base interactions energy: -1006.971 where: short stacking energy: -427.648 Base-Backbone interact. energy: -1.577 local terms energy: -544.261378 where: bonds (distance) C4'-P energy: -111.385 bonds (distance) P-C4' energy: -116.419 flat angles C4'-P-C4' energy: -129.431 flat angles P-C4'-P energy: -79.657 tors. eta vs tors. theta energy: -107.370 Dist. restrs. and SS energy: 5.900 (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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1317.292844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.292844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.642432 (E_RNA) where: Base-Base interactions energy: -821.326 where: short stacking energy: -342.868 Base-Backbone interact. energy: -2.854 local terms energy: -502.462481 where: bonds (distance) C4'-P energy: -122.727 bonds (distance) P-C4' energy: -121.760 flat angles C4'-P-C4' energy: -120.056 flat angles P-C4'-P energy: -74.799 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 9.350 (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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1245.221780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.221780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.939522 (E_RNA) where: Base-Base interactions energy: -792.591 where: short stacking energy: -355.168 Base-Backbone interact. energy: 1.609 local terms energy: -469.957615 where: bonds (distance) C4'-P energy: -90.644 bonds (distance) P-C4' energy: -120.757 flat angles C4'-P-C4' energy: -98.988 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 15.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2423.381521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.260977 (E_RNA) where: Base-Base interactions energy: -1678.314 where: short stacking energy: -717.655 Base-Backbone interact. energy: -2.785 local terms energy: -746.161659 where: bonds (distance) C4'-P energy: -126.494 bonds (distance) P-C4' energy: -129.486 flat angles C4'-P-C4' energy: -151.952 flat angles P-C4'-P energy: -117.687 tors. eta vs tors. theta energy: -220.544 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2271.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.828748 (E_RNA) where: Base-Base interactions energy: -1562.966 where: short stacking energy: -675.969 Base-Backbone interact. energy: -3.465 local terms energy: -707.397807 where: bonds (distance) C4'-P energy: -113.909 bonds (distance) P-C4' energy: -146.455 flat angles C4'-P-C4' energy: -145.924 flat angles P-C4'-P energy: -93.894 tors. eta vs tors. theta energy: -207.216 Dist. restrs. and SS energy: 1.930 (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: 298 Temperature: 1.000000 Total energy: -2241.778028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.778028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.189968 (E_RNA) where: Base-Base interactions energy: -1523.995 where: short stacking energy: -657.722 Base-Backbone interact. energy: -3.917 local terms energy: -727.277752 where: bonds (distance) C4'-P energy: -137.706 bonds (distance) P-C4' energy: -120.196 flat angles C4'-P-C4' energy: -153.901 flat angles P-C4'-P energy: -101.859 tors. eta vs tors. theta energy: -213.615 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2061.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.685815 (E_RNA) where: Base-Base interactions energy: -1382.589 where: short stacking energy: -607.844 Base-Backbone interact. energy: -1.624 local terms energy: -684.472402 where: bonds (distance) C4'-P energy: -123.115 bonds (distance) P-C4' energy: -124.486 flat angles C4'-P-C4' energy: -155.433 flat angles P-C4'-P energy: -93.319 tors. eta vs tors. theta energy: -188.119 Dist. restrs. and SS energy: 6.865 (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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1955.879507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.879507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.616137 (E_RNA) where: Base-Base interactions energy: -1290.462 where: short stacking energy: -573.620 Base-Backbone interact. energy: -1.999 local terms energy: -665.154705 where: bonds (distance) C4'-P energy: -130.309 bonds (distance) P-C4' energy: -118.280 flat angles C4'-P-C4' energy: -146.728 flat angles P-C4'-P energy: -99.750 tors. eta vs tors. theta energy: -170.087 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1909.949557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.949557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.745865 (E_RNA) where: Base-Base interactions energy: -1285.563 where: short stacking energy: -528.405 Base-Backbone interact. energy: -3.981 local terms energy: -627.202180 where: bonds (distance) C4'-P energy: -109.855 bonds (distance) P-C4' energy: -122.616 flat angles C4'-P-C4' energy: -145.971 flat angles P-C4'-P energy: -77.406 tors. eta vs tors. theta energy: -171.354 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1812.405320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.405320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.290737 (E_RNA) where: Base-Base interactions energy: -1217.402 where: short stacking energy: -517.737 Base-Backbone interact. energy: -1.161 local terms energy: -597.728019 where: bonds (distance) C4'-P energy: -104.960 bonds (distance) P-C4' energy: -115.962 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -85.584 tors. eta vs tors. theta energy: -155.198 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1489.485315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.485315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.789581 (E_RNA) where: Base-Base interactions energy: -973.182 where: short stacking energy: -431.977 Base-Backbone interact. energy: 2.548 local terms energy: -526.155207 where: bonds (distance) C4'-P energy: -107.380 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -116.066 flat angles P-C4'-P energy: -75.678 tors. eta vs tors. theta energy: -110.214 Dist. restrs. and SS energy: 7.304 (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: 298 Temperature: 1.300000 Total energy: -1303.163594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.163594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.023408 (E_RNA) where: Base-Base interactions energy: -807.026 where: short stacking energy: -355.156 Base-Backbone interact. energy: -2.634 local terms energy: -513.363544 where: bonds (distance) C4'-P energy: -111.622 bonds (distance) P-C4' energy: -129.691 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -70.733 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 19.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1245.012066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.012066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.789426 (E_RNA) where: Base-Base interactions energy: -813.905 where: short stacking energy: -329.384 Base-Backbone interact. energy: -2.116 local terms energy: -439.768358 where: bonds (distance) C4'-P energy: -84.235 bonds (distance) P-C4' energy: -95.987 flat angles C4'-P-C4' energy: -109.564 flat angles P-C4'-P energy: -84.357 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 10.777 (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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2435.422397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.422397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.737613 (E_RNA) where: Base-Base interactions energy: -1678.920 where: short stacking energy: -715.370 Base-Backbone interact. energy: -0.407 local terms energy: -759.410193 where: bonds (distance) C4'-P energy: -141.505 bonds (distance) P-C4' energy: -127.151 flat angles C4'-P-C4' energy: -163.276 flat angles P-C4'-P energy: -106.767 tors. eta vs tors. theta energy: -220.709 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2252.429877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.429877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.220280 (E_RNA) where: Base-Base interactions energy: -1500.525 where: short stacking energy: -662.443 Base-Backbone interact. energy: -4.260 local terms energy: -750.435850 where: bonds (distance) C4'-P energy: -131.201 bonds (distance) P-C4' energy: -145.565 flat angles C4'-P-C4' energy: -158.057 flat angles P-C4'-P energy: -114.299 tors. eta vs tors. theta energy: -201.313 Dist. restrs. and SS energy: 2.790 (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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2224.042261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.042261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.725873 (E_RNA) where: Base-Base interactions energy: -1506.406 where: short stacking energy: -657.690 Base-Backbone interact. energy: 2.474 local terms energy: -733.794681 where: bonds (distance) C4'-P energy: -136.177 bonds (distance) P-C4' energy: -137.111 flat angles C4'-P-C4' energy: -146.275 flat angles P-C4'-P energy: -97.244 tors. eta vs tors. theta energy: -216.987 Dist. restrs. and SS energy: 13.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2095.259024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.259024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.308158 (E_RNA) where: Base-Base interactions energy: -1424.441 where: short stacking energy: -641.785 Base-Backbone interact. energy: -2.397 local terms energy: -677.470525 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -136.613 flat angles C4'-P-C4' energy: -148.895 flat angles P-C4'-P energy: -90.097 tors. eta vs tors. theta energy: -192.329 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1950.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.805068 (E_RNA) where: Base-Base interactions energy: -1306.871 where: short stacking energy: -577.920 Base-Backbone interact. energy: 3.597 local terms energy: -648.531116 where: bonds (distance) C4'-P energy: -112.587 bonds (distance) P-C4' energy: -117.611 flat angles C4'-P-C4' energy: -145.191 flat angles P-C4'-P energy: -101.132 tors. eta vs tors. theta energy: -172.011 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1885.246173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.246173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.884514 (E_RNA) where: Base-Base interactions energy: -1271.177 where: short stacking energy: -505.476 Base-Backbone interact. energy: -0.854 local terms energy: -616.852673 where: bonds (distance) C4'-P energy: -130.332 bonds (distance) P-C4' energy: -122.756 flat angles C4'-P-C4' energy: -129.961 flat angles P-C4'-P energy: -86.253 tors. eta vs tors. theta energy: -147.550 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1825.461893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.461893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.176579 (E_RNA) where: Base-Base interactions energy: -1225.972 where: short stacking energy: -484.139 Base-Backbone interact. energy: 3.332 local terms energy: -607.536658 where: bonds (distance) C4'-P energy: -120.920 bonds (distance) P-C4' energy: -126.307 flat angles C4'-P-C4' energy: -122.149 flat angles P-C4'-P energy: -90.834 tors. eta vs tors. theta energy: -147.327 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1519.158375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.221520 (E_RNA) where: Base-Base interactions energy: -1009.696 where: short stacking energy: -429.050 Base-Backbone interact. energy: 3.764 local terms energy: -516.289436 where: bonds (distance) C4'-P energy: -115.114 bonds (distance) P-C4' energy: -106.423 flat angles C4'-P-C4' energy: -121.715 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 3.063 (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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1329.366244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.366244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.031761 (E_RNA) where: Base-Base interactions energy: -855.095 where: short stacking energy: -352.947 Base-Backbone interact. energy: -2.315 local terms energy: -487.622115 where: bonds (distance) C4'-P energy: -111.502 bonds (distance) P-C4' energy: -125.183 flat angles C4'-P-C4' energy: -124.816 flat angles P-C4'-P energy: -59.245 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 15.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1234.372080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.372080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.772589 (E_RNA) where: Base-Base interactions energy: -783.488 where: short stacking energy: -340.806 Base-Backbone interact. energy: 2.846 local terms energy: -467.130245 where: bonds (distance) C4'-P energy: -108.466 bonds (distance) P-C4' energy: -119.240 flat angles C4'-P-C4' energy: -109.485 flat angles P-C4'-P energy: -75.147 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 13.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2437.144019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.144019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.293352 (E_RNA) where: Base-Base interactions energy: -1678.595 where: short stacking energy: -698.611 Base-Backbone interact. energy: -6.330 local terms energy: -756.368944 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -135.167 flat angles C4'-P-C4' energy: -154.628 flat angles P-C4'-P energy: -107.692 tors. eta vs tors. theta energy: -227.106 Dist. restrs. and SS energy: 4.149 (S_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: 300 Temperature: 0.950000 Total energy: -2300.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.625036 (E_RNA) where: Base-Base interactions energy: -1567.254 where: short stacking energy: -666.947 Base-Backbone interact. energy: -3.911 local terms energy: -731.459908 where: bonds (distance) C4'-P energy: -130.123 bonds (distance) P-C4' energy: -144.902 flat angles C4'-P-C4' energy: -150.193 flat angles P-C4'-P energy: -102.286 tors. eta vs tors. theta energy: -203.956 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2249.314171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.314171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.077229 (E_RNA) where: Base-Base interactions energy: -1533.174 where: short stacking energy: -669.452 Base-Backbone interact. energy: 0.231 local terms energy: -729.133503 where: bonds (distance) C4'-P energy: -128.119 bonds (distance) P-C4' energy: -143.869 flat angles C4'-P-C4' energy: -152.256 flat angles P-C4'-P energy: -87.749 tors. eta vs tors. theta energy: -217.141 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2087.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.847172 (E_RNA) where: Base-Base interactions energy: -1415.610 where: short stacking energy: -590.400 Base-Backbone interact. energy: -0.836 local terms energy: -676.400846 where: bonds (distance) C4'-P energy: -119.725 bonds (distance) P-C4' energy: -130.463 flat angles C4'-P-C4' energy: -140.706 flat angles P-C4'-P energy: -85.204 tors. eta vs tors. theta energy: -200.304 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1935.804340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.804340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.370801 (E_RNA) where: Base-Base interactions energy: -1307.036 where: short stacking energy: -575.278 Base-Backbone interact. energy: -1.754 local terms energy: -631.581327 where: bonds (distance) C4'-P energy: -136.719 bonds (distance) P-C4' energy: -101.284 flat angles C4'-P-C4' energy: -125.727 flat angles P-C4'-P energy: -92.730 tors. eta vs tors. theta energy: -175.120 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1848.637548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.637548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.691101 (E_RNA) where: Base-Base interactions energy: -1229.382 where: short stacking energy: -528.183 Base-Backbone interact. energy: -1.494 local terms energy: -618.814889 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -121.973 flat angles C4'-P-C4' energy: -136.007 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -161.212 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1872.611195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.611195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.348684 (E_RNA) where: Base-Base interactions energy: -1261.191 where: short stacking energy: -523.909 Base-Backbone interact. energy: -4.241 local terms energy: -613.916217 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -110.139 flat angles C4'-P-C4' energy: -141.797 flat angles P-C4'-P energy: -85.351 tors. eta vs tors. theta energy: -160.496 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1579.550605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.550605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.288374 (E_RNA) where: Base-Base interactions energy: -1038.533 where: short stacking energy: -471.214 Base-Backbone interact. energy: 2.694 local terms energy: -547.449560 where: bonds (distance) C4'-P energy: -115.248 bonds (distance) P-C4' energy: -102.032 flat angles C4'-P-C4' energy: -124.826 flat angles P-C4'-P energy: -83.819 tors. eta vs tors. theta energy: -121.525 Dist. restrs. and SS energy: 3.738 (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: 300 Temperature: 1.300000 Total energy: -1303.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.133249 (E_RNA) where: Base-Base interactions energy: -866.053 where: short stacking energy: -386.939 Base-Backbone interact. energy: 2.854 local terms energy: -451.934163 where: bonds (distance) C4'-P energy: -89.861 bonds (distance) P-C4' energy: -115.153 flat angles C4'-P-C4' energy: -125.689 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1246.248735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.248735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.063161 (E_RNA) where: Base-Base interactions energy: -805.091 where: short stacking energy: -350.858 Base-Backbone interact. energy: -2.956 local terms energy: -444.015500 where: bonds (distance) C4'-P energy: -99.218 bonds (distance) P-C4' energy: -114.290 flat angles C4'-P-C4' energy: -115.687 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2433.318771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.318771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.445385 (E_RNA) where: Base-Base interactions energy: -1661.709 where: short stacking energy: -705.379 Base-Backbone interact. energy: -2.046 local terms energy: -772.689635 where: bonds (distance) C4'-P energy: -132.736 bonds (distance) P-C4' energy: -151.944 flat angles C4'-P-C4' energy: -158.781 flat angles P-C4'-P energy: -105.850 tors. eta vs tors. theta energy: -223.378 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2300.674734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.674734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.890476 (E_RNA) where: Base-Base interactions energy: -1558.364 where: short stacking energy: -704.598 Base-Backbone interact. energy: -3.326 local terms energy: -755.200533 where: bonds (distance) C4'-P energy: -138.003 bonds (distance) P-C4' energy: -125.051 flat angles C4'-P-C4' energy: -156.791 flat angles P-C4'-P energy: -117.483 tors. eta vs tors. theta energy: -217.872 Dist. restrs. and SS energy: 16.216 (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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2191.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.721203 (E_RNA) where: Base-Base interactions energy: -1485.440 where: short stacking energy: -629.008 Base-Backbone interact. energy: -1.698 local terms energy: -706.582877 where: bonds (distance) C4'-P energy: -122.053 bonds (distance) P-C4' energy: -127.818 flat angles C4'-P-C4' energy: -156.750 flat angles P-C4'-P energy: -106.036 tors. eta vs tors. theta energy: -193.926 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2089.089195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.089195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.946853 (E_RNA) where: Base-Base interactions energy: -1430.247 where: short stacking energy: -630.492 Base-Backbone interact. energy: -3.256 local terms energy: -664.443521 where: bonds (distance) C4'-P energy: -122.162 bonds (distance) P-C4' energy: -120.119 flat angles C4'-P-C4' energy: -137.660 flat angles P-C4'-P energy: -92.231 tors. eta vs tors. theta energy: -192.272 Dist. restrs. and SS energy: 8.858 (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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1969.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.263865 (E_RNA) where: Base-Base interactions energy: -1349.817 where: short stacking energy: -574.100 Base-Backbone interact. energy: -2.268 local terms energy: -623.178644 where: bonds (distance) C4'-P energy: -119.398 bonds (distance) P-C4' energy: -110.838 flat angles C4'-P-C4' energy: -147.645 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -163.834 Dist. restrs. and SS energy: 6.190 (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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1906.054783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.054783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.059233 (E_RNA) where: Base-Base interactions energy: -1309.504 where: short stacking energy: -531.467 Base-Backbone interact. energy: -3.168 local terms energy: -605.386666 where: bonds (distance) C4'-P energy: -114.803 bonds (distance) P-C4' energy: -117.575 flat angles C4'-P-C4' energy: -129.033 flat angles P-C4'-P energy: -83.418 tors. eta vs tors. theta energy: -160.558 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1791.183540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.183540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.895527 (E_RNA) where: Base-Base interactions energy: -1201.039 where: short stacking energy: -501.796 Base-Backbone interact. energy: -1.896 local terms energy: -591.959820 where: bonds (distance) C4'-P energy: -117.239 bonds (distance) P-C4' energy: -124.605 flat angles C4'-P-C4' energy: -121.905 flat angles P-C4'-P energy: -86.058 tors. eta vs tors. theta energy: -142.154 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1547.857477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.857477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.235393 (E_RNA) where: Base-Base interactions energy: -994.521 where: short stacking energy: -438.418 Base-Backbone interact. energy: -4.640 local terms energy: -553.075085 where: bonds (distance) C4'-P energy: -103.506 bonds (distance) P-C4' energy: -123.140 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -82.297 tors. eta vs tors. theta energy: -113.417 Dist. restrs. and SS energy: 4.378 (S_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: -1322.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.386612 (E_RNA) where: Base-Base interactions energy: -873.571 where: short stacking energy: -358.117 Base-Backbone interact. energy: 4.093 local terms energy: -466.908774 where: bonds (distance) C4'-P energy: -85.438 bonds (distance) P-C4' energy: -111.315 flat angles C4'-P-C4' energy: -104.119 flat angles P-C4'-P energy: -80.547 tors. eta vs tors. theta energy: -85.490 Dist. restrs. and SS energy: 13.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1200.010322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.010322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.078766 (E_RNA) where: Base-Base interactions energy: -761.268 where: short stacking energy: -328.668 Base-Backbone interact. energy: -0.002 local terms energy: -447.809170 where: bonds (distance) C4'-P energy: -101.883 bonds (distance) P-C4' energy: -113.054 flat angles C4'-P-C4' energy: -106.402 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2469.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.579223 (E_RNA) where: Base-Base interactions energy: -1704.451 where: short stacking energy: -734.157 Base-Backbone interact. energy: -1.696 local terms energy: -768.432323 where: bonds (distance) C4'-P energy: -149.028 bonds (distance) P-C4' energy: -133.697 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -107.889 tors. eta vs tors. theta energy: -226.873 Dist. restrs. and SS energy: 5.091 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2286.825728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.825728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.314184 (E_RNA) where: Base-Base interactions energy: -1543.288 where: short stacking energy: -677.323 Base-Backbone interact. energy: -7.101 local terms energy: -748.924316 where: bonds (distance) C4'-P energy: -137.970 bonds (distance) P-C4' energy: -140.268 flat angles C4'-P-C4' energy: -148.023 flat angles P-C4'-P energy: -105.799 tors. eta vs tors. theta energy: -216.864 Dist. restrs. and SS energy: 12.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2252.137697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.137697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.782126 (E_RNA) where: Base-Base interactions energy: -1493.191 where: short stacking energy: -667.849 Base-Backbone interact. energy: -4.338 local terms energy: -757.253455 where: bonds (distance) C4'-P energy: -135.731 bonds (distance) P-C4' energy: -137.037 flat angles C4'-P-C4' energy: -165.772 flat angles P-C4'-P energy: -111.960 tors. eta vs tors. theta energy: -206.753 Dist. restrs. and SS energy: 2.644 (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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2017.974616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.974616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.263416 (E_RNA) where: Base-Base interactions energy: -1363.081 where: short stacking energy: -553.916 Base-Backbone interact. energy: 1.707 local terms energy: -661.889517 where: bonds (distance) C4'-P energy: -123.236 bonds (distance) P-C4' energy: -132.294 flat angles C4'-P-C4' energy: -146.722 flat angles P-C4'-P energy: -98.790 tors. eta vs tors. theta energy: -160.848 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1953.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.854617 (E_RNA) where: Base-Base interactions energy: -1348.119 where: short stacking energy: -574.968 Base-Backbone interact. energy: -1.162 local terms energy: -611.573838 where: bonds (distance) C4'-P energy: -117.771 bonds (distance) P-C4' energy: -118.890 flat angles C4'-P-C4' energy: -122.403 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -163.562 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1967.858297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.858297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.578131 (E_RNA) where: Base-Base interactions energy: -1352.426 where: short stacking energy: -543.243 Base-Backbone interact. energy: -1.681 local terms energy: -622.470158 where: bonds (distance) C4'-P energy: -100.998 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -89.603 tors. eta vs tors. theta energy: -163.833 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1716.826396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.826396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.201320 (E_RNA) where: Base-Base interactions energy: -1158.885 where: short stacking energy: -490.053 Base-Backbone interact. energy: 3.071 local terms energy: -563.387697 where: bonds (distance) C4'-P energy: -92.733 bonds (distance) P-C4' energy: -120.038 flat angles C4'-P-C4' energy: -114.590 flat angles P-C4'-P energy: -94.856 tors. eta vs tors. theta energy: -141.172 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1494.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.858872 (E_RNA) where: Base-Base interactions energy: -975.159 where: short stacking energy: -408.146 Base-Backbone interact. energy: 0.280 local terms energy: -525.979419 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -110.946 flat angles C4'-P-C4' energy: -104.988 flat angles P-C4'-P energy: -96.724 tors. eta vs tors. theta energy: -100.919 Dist. restrs. and SS energy: 6.792 (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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1292.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.680389 (E_RNA) where: Base-Base interactions energy: -820.486 where: short stacking energy: -364.997 Base-Backbone interact. energy: 2.969 local terms energy: -491.163074 where: bonds (distance) C4'-P energy: -108.759 bonds (distance) P-C4' energy: -102.544 flat angles C4'-P-C4' energy: -134.208 flat angles P-C4'-P energy: -58.420 tors. eta vs tors. theta energy: -87.232 Dist. restrs. and SS energy: 16.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1216.815745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.788418 (E_RNA) where: Base-Base interactions energy: -772.826 where: short stacking energy: -318.759 Base-Backbone interact. energy: -0.655 local terms energy: -466.307970 where: bonds (distance) C4'-P energy: -89.792 bonds (distance) P-C4' energy: -146.087 flat angles C4'-P-C4' energy: -105.912 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 22.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2465.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.983842 (E_RNA) where: Base-Base interactions energy: -1708.300 where: short stacking energy: -722.110 Base-Backbone interact. energy: -4.898 local terms energy: -753.786756 where: bonds (distance) C4'-P energy: -139.047 bonds (distance) P-C4' energy: -133.802 flat angles C4'-P-C4' energy: -163.931 flat angles P-C4'-P energy: -95.726 tors. eta vs tors. theta energy: -221.281 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2303.704124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.704124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.333070 (E_RNA) where: Base-Base interactions energy: -1547.028 where: short stacking energy: -689.236 Base-Backbone interact. energy: -1.398 local terms energy: -766.906957 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -131.414 flat angles C4'-P-C4' energy: -165.734 flat angles P-C4'-P energy: -106.749 tors. eta vs tors. theta energy: -221.952 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2221.807505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.807505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.638517 (E_RNA) where: Base-Base interactions energy: -1496.311 where: short stacking energy: -650.640 Base-Backbone interact. energy: -5.945 local terms energy: -721.383059 where: bonds (distance) C4'-P energy: -122.124 bonds (distance) P-C4' energy: -142.048 flat angles C4'-P-C4' energy: -154.994 flat angles P-C4'-P energy: -96.327 tors. eta vs tors. theta energy: -205.889 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2010.542717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.542717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.998397 (E_RNA) where: Base-Base interactions energy: -1351.275 where: short stacking energy: -589.955 Base-Backbone interact. energy: -1.833 local terms energy: -663.890380 where: bonds (distance) C4'-P energy: -129.292 bonds (distance) P-C4' energy: -127.185 flat angles C4'-P-C4' energy: -148.929 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -173.145 Dist. restrs. and SS energy: 6.456 (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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1965.294590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.294590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.204686 (E_RNA) where: Base-Base interactions energy: -1310.150 where: short stacking energy: -557.816 Base-Backbone interact. energy: -2.974 local terms energy: -657.080827 where: bonds (distance) C4'-P energy: -100.624 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -152.995 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -178.701 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1929.627963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.627963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.139789 (E_RNA) where: Base-Base interactions energy: -1319.443 where: short stacking energy: -571.913 Base-Backbone interact. energy: -3.557 local terms energy: -611.140266 where: bonds (distance) C4'-P energy: -106.938 bonds (distance) P-C4' energy: -117.401 flat angles C4'-P-C4' energy: -134.276 flat angles P-C4'-P energy: -88.729 tors. eta vs tors. theta energy: -163.796 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1697.441333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.441333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.667233 (E_RNA) where: Base-Base interactions energy: -1138.594 where: short stacking energy: -497.940 Base-Backbone interact. energy: -1.012 local terms energy: -562.061375 where: bonds (distance) C4'-P energy: -105.434 bonds (distance) P-C4' energy: -126.860 flat angles C4'-P-C4' energy: -113.217 flat angles P-C4'-P energy: -72.971 tors. eta vs tors. theta energy: -143.580 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1530.393184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.393184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.110006 (E_RNA) where: Base-Base interactions energy: -985.774 where: short stacking energy: -398.467 Base-Backbone interact. energy: -0.486 local terms energy: -547.849980 where: bonds (distance) C4'-P energy: -118.644 bonds (distance) P-C4' energy: -115.676 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -81.020 tors. eta vs tors. theta energy: -108.217 Dist. restrs. and SS energy: 3.717 (S_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: -1348.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.023153 (E_RNA) where: Base-Base interactions energy: -883.438 where: short stacking energy: -356.646 Base-Backbone interact. energy: 2.014 local terms energy: -479.598897 where: bonds (distance) C4'-P energy: -86.863 bonds (distance) P-C4' energy: -116.815 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -77.777 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 12.903 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1238.521392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.459002 (E_RNA) where: Base-Base interactions energy: -814.610 where: short stacking energy: -325.346 Base-Backbone interact. energy: -2.766 local terms energy: -439.083632 where: bonds (distance) C4'-P energy: -103.018 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -110.667 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 17.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2499.127833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.127833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.973558 (E_RNA) where: Base-Base interactions energy: -1740.954 where: short stacking energy: -715.242 Base-Backbone interact. energy: -4.115 local terms energy: -754.905034 where: bonds (distance) C4'-P energy: -127.140 bonds (distance) P-C4' energy: -134.964 flat angles C4'-P-C4' energy: -167.135 flat angles P-C4'-P energy: -108.180 tors. eta vs tors. theta energy: -217.487 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2312.844238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.844238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.782189 (E_RNA) where: Base-Base interactions energy: -1559.916 where: short stacking energy: -704.646 Base-Backbone interact. energy: 1.676 local terms energy: -765.542196 where: bonds (distance) C4'-P energy: -129.295 bonds (distance) P-C4' energy: -139.969 flat angles C4'-P-C4' energy: -156.780 flat angles P-C4'-P energy: -109.405 tors. eta vs tors. theta energy: -230.092 Dist. restrs. and SS energy: 10.938 (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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2212.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.651759 (E_RNA) where: Base-Base interactions energy: -1502.686 where: short stacking energy: -662.673 Base-Backbone interact. energy: -2.904 local terms energy: -708.061505 where: bonds (distance) C4'-P energy: -128.613 bonds (distance) P-C4' energy: -131.375 flat angles C4'-P-C4' energy: -139.724 flat angles P-C4'-P energy: -106.243 tors. eta vs tors. theta energy: -202.107 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1975.511187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.511187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.432346 (E_RNA) where: Base-Base interactions energy: -1336.666 where: short stacking energy: -546.160 Base-Backbone interact. energy: -1.441 local terms energy: -644.325079 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -134.754 flat angles C4'-P-C4' energy: -153.044 flat angles P-C4'-P energy: -86.215 tors. eta vs tors. theta energy: -143.701 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1988.002730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.002730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.870706 (E_RNA) where: Base-Base interactions energy: -1348.788 where: short stacking energy: -572.393 Base-Backbone interact. energy: -0.739 local terms energy: -643.343643 where: bonds (distance) C4'-P energy: -109.911 bonds (distance) P-C4' energy: -130.969 flat angles C4'-P-C4' energy: -149.774 flat angles P-C4'-P energy: -90.566 tors. eta vs tors. theta energy: -162.122 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1927.130814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.130814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.265743 (E_RNA) where: Base-Base interactions energy: -1316.930 where: short stacking energy: -510.258 Base-Backbone interact. energy: -1.677 local terms energy: -610.658572 where: bonds (distance) C4'-P energy: -115.881 bonds (distance) P-C4' energy: -122.254 flat angles C4'-P-C4' energy: -126.291 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -162.722 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1730.993979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.993979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.489992 (E_RNA) where: Base-Base interactions energy: -1149.911 where: short stacking energy: -510.441 Base-Backbone interact. energy: -3.943 local terms energy: -579.636766 where: bonds (distance) C4'-P energy: -130.641 bonds (distance) P-C4' energy: -116.683 flat angles C4'-P-C4' energy: -123.792 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -153.220 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1502.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.357692 (E_RNA) where: Base-Base interactions energy: -997.748 where: short stacking energy: -417.252 Base-Backbone interact. energy: -2.926 local terms energy: -506.683462 where: bonds (distance) C4'-P energy: -106.900 bonds (distance) P-C4' energy: -109.270 flat angles C4'-P-C4' energy: -141.221 flat angles P-C4'-P energy: -58.161 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 4.802 (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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1367.458712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.458712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.136795 (E_RNA) where: Base-Base interactions energy: -877.769 where: short stacking energy: -366.019 Base-Backbone interact. energy: -0.026 local terms energy: -496.341336 where: bonds (distance) C4'-P energy: -109.640 bonds (distance) P-C4' energy: -112.456 flat angles C4'-P-C4' energy: -116.069 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1243.978277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.978277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.801591 (E_RNA) where: Base-Base interactions energy: -851.140 where: short stacking energy: -355.880 Base-Backbone interact. energy: -1.482 local terms energy: -407.179701 where: bonds (distance) C4'-P energy: -83.715 bonds (distance) P-C4' energy: -99.756 flat angles C4'-P-C4' energy: -116.376 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -75.433 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2475.646889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.646889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.958350 (E_RNA) where: Base-Base interactions energy: -1710.914 where: short stacking energy: -722.559 Base-Backbone interact. energy: -2.645 local terms energy: -764.399221 where: bonds (distance) C4'-P energy: -136.712 bonds (distance) P-C4' energy: -145.112 flat angles C4'-P-C4' energy: -155.502 flat angles P-C4'-P energy: -106.600 tors. eta vs tors. theta energy: -220.473 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2291.739132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.739132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.363146 (E_RNA) where: Base-Base interactions energy: -1528.961 where: short stacking energy: -652.725 Base-Backbone interact. energy: -5.413 local terms energy: -769.989167 where: bonds (distance) C4'-P energy: -131.550 bonds (distance) P-C4' energy: -153.569 flat angles C4'-P-C4' energy: -156.102 flat angles P-C4'-P energy: -119.388 tors. eta vs tors. theta energy: -209.381 Dist. restrs. and SS energy: 12.624 (S_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: 305 Temperature: 1.000000 Total energy: -2189.760956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.744522 (E_RNA) where: Base-Base interactions energy: -1513.633 where: short stacking energy: -633.286 Base-Backbone interact. energy: 4.658 local terms energy: -682.769428 where: bonds (distance) C4'-P energy: -137.166 bonds (distance) P-C4' energy: -114.974 flat angles C4'-P-C4' energy: -146.239 flat angles P-C4'-P energy: -87.096 tors. eta vs tors. theta energy: -197.294 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2018.121236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.121236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.190481 (E_RNA) where: Base-Base interactions energy: -1345.828 where: short stacking energy: -574.236 Base-Backbone interact. energy: -4.140 local terms energy: -672.222309 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -130.031 flat angles C4'-P-C4' energy: -148.852 flat angles P-C4'-P energy: -84.994 tors. eta vs tors. theta energy: -181.059 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1977.612076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.612076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.845379 (E_RNA) where: Base-Base interactions energy: -1346.286 where: short stacking energy: -586.128 Base-Backbone interact. energy: 3.896 local terms energy: -642.455042 where: bonds (distance) C4'-P energy: -115.144 bonds (distance) P-C4' energy: -118.786 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -93.198 tors. eta vs tors. theta energy: -163.768 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1933.387289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.387289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.508050 (E_RNA) where: Base-Base interactions energy: -1326.568 where: short stacking energy: -554.697 Base-Backbone interact. energy: 1.997 local terms energy: -612.936879 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -115.915 flat angles C4'-P-C4' energy: -145.473 flat angles P-C4'-P energy: -86.094 tors. eta vs tors. theta energy: -151.023 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1748.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.762366 (E_RNA) where: Base-Base interactions energy: -1159.282 where: short stacking energy: -491.520 Base-Backbone interact. energy: -0.303 local terms energy: -591.178067 where: bonds (distance) C4'-P energy: -107.519 bonds (distance) P-C4' energy: -128.826 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -78.526 tors. eta vs tors. theta energy: -142.188 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1561.775939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.775939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.308675 (E_RNA) where: Base-Base interactions energy: -1037.230 where: short stacking energy: -472.193 Base-Backbone interact. energy: 3.423 local terms energy: -536.501657 where: bonds (distance) C4'-P energy: -106.506 bonds (distance) P-C4' energy: -110.870 flat angles C4'-P-C4' energy: -125.612 flat angles P-C4'-P energy: -61.990 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1390.217788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.217788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.618201 (E_RNA) where: Base-Base interactions energy: -897.272 where: short stacking energy: -407.244 Base-Backbone interact. energy: -1.498 local terms energy: -505.848483 where: bonds (distance) C4'-P energy: -104.551 bonds (distance) P-C4' energy: -102.500 flat angles C4'-P-C4' energy: -115.945 flat angles P-C4'-P energy: -85.927 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: 14.400 (S_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: 305 Temperature: 1.350000 Total energy: -1268.712386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.712386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.048537 (E_RNA) where: Base-Base interactions energy: -821.269 where: short stacking energy: -329.858 Base-Backbone interact. energy: -0.548 local terms energy: -467.231636 where: bonds (distance) C4'-P energy: -118.389 bonds (distance) P-C4' energy: -104.971 flat angles C4'-P-C4' energy: -110.377 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: 20.336 (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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2470.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.528157 (E_RNA) where: Base-Base interactions energy: -1693.147 where: short stacking energy: -706.570 Base-Backbone interact. energy: -0.942 local terms energy: -778.439831 where: bonds (distance) C4'-P energy: -158.716 bonds (distance) P-C4' energy: -138.554 flat angles C4'-P-C4' energy: -157.626 flat angles P-C4'-P energy: -102.903 tors. eta vs tors. theta energy: -220.641 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2323.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.220764 (E_RNA) where: Base-Base interactions energy: -1579.241 where: short stacking energy: -685.445 Base-Backbone interact. energy: -4.798 local terms energy: -752.181572 where: bonds (distance) C4'-P energy: -136.932 bonds (distance) P-C4' energy: -136.168 flat angles C4'-P-C4' energy: -155.182 flat angles P-C4'-P energy: -92.547 tors. eta vs tors. theta energy: -231.352 Dist. restrs. and SS energy: 12.979 (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: 306 Temperature: 1.000000 Total energy: -2186.788836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.849391 (E_RNA) where: Base-Base interactions energy: -1481.962 where: short stacking energy: -618.593 Base-Backbone interact. energy: -5.397 local terms energy: -703.490549 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -138.505 flat angles C4'-P-C4' energy: -153.861 flat angles P-C4'-P energy: -99.121 tors. eta vs tors. theta energy: -186.801 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2022.598036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.598036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.750945 (E_RNA) where: Base-Base interactions energy: -1368.166 where: short stacking energy: -559.418 Base-Backbone interact. energy: -1.570 local terms energy: -661.015264 where: bonds (distance) C4'-P energy: -120.939 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -141.877 flat angles P-C4'-P energy: -101.102 tors. eta vs tors. theta energy: -168.422 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1994.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.053753 (E_RNA) where: Base-Base interactions energy: -1361.031 where: short stacking energy: -562.171 Base-Backbone interact. energy: 1.129 local terms energy: -641.151468 where: bonds (distance) C4'-P energy: -142.150 bonds (distance) P-C4' energy: -118.692 flat angles C4'-P-C4' energy: -132.420 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -164.379 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1902.999531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.241461 (E_RNA) where: Base-Base interactions energy: -1290.560 where: short stacking energy: -562.042 Base-Backbone interact. energy: -2.919 local terms energy: -619.762828 where: bonds (distance) C4'-P energy: -112.030 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -130.177 flat angles P-C4'-P energy: -88.399 tors. eta vs tors. theta energy: -159.332 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1799.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.819532 (E_RNA) where: Base-Base interactions energy: -1188.541 where: short stacking energy: -521.439 Base-Backbone interact. energy: -5.797 local terms energy: -607.481150 where: bonds (distance) C4'-P energy: -122.799 bonds (distance) P-C4' energy: -109.701 flat angles C4'-P-C4' energy: -139.773 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -146.766 Dist. restrs. and SS energy: 2.719 (S_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: 306 Temperature: 1.250000 Total energy: -1581.493165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.493165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.548263 (E_RNA) where: Base-Base interactions energy: -1035.540 where: short stacking energy: -430.531 Base-Backbone interact. energy: 3.383 local terms energy: -556.391643 where: bonds (distance) C4'-P energy: -114.370 bonds (distance) P-C4' energy: -126.758 flat angles C4'-P-C4' energy: -138.774 flat angles P-C4'-P energy: -65.495 tors. eta vs tors. theta energy: -110.995 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1406.576157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.576157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.915550 (E_RNA) where: Base-Base interactions energy: -904.430 where: short stacking energy: -383.163 Base-Backbone interact. energy: -0.550 local terms energy: -507.935569 where: bonds (distance) C4'-P energy: -95.513 bonds (distance) P-C4' energy: -126.370 flat angles C4'-P-C4' energy: -111.065 flat angles P-C4'-P energy: -80.838 tors. eta vs tors. theta energy: -94.150 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1329.245447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.245447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.221614 (E_RNA) where: Base-Base interactions energy: -855.299 where: short stacking energy: -354.373 Base-Backbone interact. energy: 5.649 local terms energy: -497.571890 where: bonds (distance) C4'-P energy: -113.081 bonds (distance) P-C4' energy: -129.492 flat angles C4'-P-C4' energy: -105.422 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 17.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2468.094226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.094226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.411087 (E_RNA) where: Base-Base interactions energy: -1684.994 where: short stacking energy: -724.961 Base-Backbone interact. energy: -1.488 local terms energy: -783.928749 where: bonds (distance) C4'-P energy: -150.089 bonds (distance) P-C4' energy: -140.562 flat angles C4'-P-C4' energy: -152.706 flat angles P-C4'-P energy: -112.980 tors. eta vs tors. theta energy: -227.592 Dist. restrs. and SS energy: 2.317 (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: 307 Temperature: 0.950000 Total energy: -2299.731217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.731217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.828529 (E_RNA) where: Base-Base interactions energy: -1546.875 where: short stacking energy: -683.807 Base-Backbone interact. energy: -2.639 local terms energy: -759.314421 where: bonds (distance) C4'-P energy: -133.216 bonds (distance) P-C4' energy: -143.505 flat angles C4'-P-C4' energy: -154.028 flat angles P-C4'-P energy: -110.252 tors. eta vs tors. theta energy: -218.314 Dist. restrs. and SS energy: 9.097 (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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2179.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.933138 (E_RNA) where: Base-Base interactions energy: -1493.017 where: short stacking energy: -630.713 Base-Backbone interact. energy: -0.342 local terms energy: -687.574156 where: bonds (distance) C4'-P energy: -135.291 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -139.482 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -199.391 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2030.599375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.599375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.377603 (E_RNA) where: Base-Base interactions energy: -1358.704 where: short stacking energy: -614.135 Base-Backbone interact. energy: -3.083 local terms energy: -675.590903 where: bonds (distance) C4'-P energy: -117.660 bonds (distance) P-C4' energy: -129.324 flat angles C4'-P-C4' energy: -148.759 flat angles P-C4'-P energy: -102.562 tors. eta vs tors. theta energy: -177.286 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1992.856367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.856367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.050719 (E_RNA) where: Base-Base interactions energy: -1372.414 where: short stacking energy: -568.481 Base-Backbone interact. energy: -3.839 local terms energy: -618.798105 where: bonds (distance) C4'-P energy: -122.716 bonds (distance) P-C4' energy: -122.573 flat angles C4'-P-C4' energy: -134.410 flat angles P-C4'-P energy: -86.795 tors. eta vs tors. theta energy: -152.303 Dist. restrs. and SS energy: 2.194 (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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1934.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.667248 (E_RNA) where: Base-Base interactions energy: -1299.411 where: short stacking energy: -549.927 Base-Backbone interact. energy: -0.216 local terms energy: -644.040618 where: bonds (distance) C4'-P energy: -105.379 bonds (distance) P-C4' energy: -127.889 flat angles C4'-P-C4' energy: -144.432 flat angles P-C4'-P energy: -96.131 tors. eta vs tors. theta energy: -170.210 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1731.147568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.147568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.595545 (E_RNA) where: Base-Base interactions energy: -1158.609 where: short stacking energy: -493.135 Base-Backbone interact. energy: -3.661 local terms energy: -571.325445 where: bonds (distance) C4'-P energy: -112.145 bonds (distance) P-C4' energy: -107.944 flat angles C4'-P-C4' energy: -136.555 flat angles P-C4'-P energy: -81.128 tors. eta vs tors. theta energy: -133.553 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1478.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.783199 (E_RNA) where: Base-Base interactions energy: -983.831 where: short stacking energy: -416.600 Base-Backbone interact. energy: 1.739 local terms energy: -506.691174 where: bonds (distance) C4'-P energy: -92.577 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -115.169 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -99.732 Dist. restrs. and SS energy: 10.401 (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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1350.961473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.961473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.253786 (E_RNA) where: Base-Base interactions energy: -880.338 where: short stacking energy: -369.387 Base-Backbone interact. energy: -0.374 local terms energy: -479.541678 where: bonds (distance) C4'-P energy: -114.286 bonds (distance) P-C4' energy: -88.856 flat angles C4'-P-C4' energy: -125.540 flat angles P-C4'-P energy: -79.558 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1304.300165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.300165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.322626 (E_RNA) where: Base-Base interactions energy: -863.347 where: short stacking energy: -332.021 Base-Backbone interact. energy: 5.996 local terms energy: -456.971597 where: bonds (distance) C4'-P energy: -109.067 bonds (distance) P-C4' energy: -101.325 flat angles C4'-P-C4' energy: -101.070 flat angles P-C4'-P energy: -73.395 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2514.557604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.557604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.101207 (E_RNA) where: Base-Base interactions energy: -1745.267 where: short stacking energy: -722.047 Base-Backbone interact. energy: -4.140 local terms energy: -766.693833 where: bonds (distance) C4'-P energy: -133.104 bonds (distance) P-C4' energy: -148.522 flat angles C4'-P-C4' energy: -159.498 flat angles P-C4'-P energy: -107.683 tors. eta vs tors. theta energy: -217.887 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2284.540191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.540191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.220943 (E_RNA) where: Base-Base interactions energy: -1541.167 where: short stacking energy: -672.053 Base-Backbone interact. energy: -5.473 local terms energy: -744.581826 where: bonds (distance) C4'-P energy: -131.010 bonds (distance) P-C4' energy: -125.022 flat angles C4'-P-C4' energy: -160.126 flat angles P-C4'-P energy: -111.270 tors. eta vs tors. theta energy: -217.154 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2174.376034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.376034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.765974 (E_RNA) where: Base-Base interactions energy: -1468.933 where: short stacking energy: -625.818 Base-Backbone interact. energy: -3.761 local terms energy: -703.072268 where: bonds (distance) C4'-P energy: -135.210 bonds (distance) P-C4' energy: -118.353 flat angles C4'-P-C4' energy: -148.768 flat angles P-C4'-P energy: -100.881 tors. eta vs tors. theta energy: -199.861 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2077.816610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.816610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.014094 (E_RNA) where: Base-Base interactions energy: -1400.108 where: short stacking energy: -615.411 Base-Backbone interact. energy: -1.520 local terms energy: -681.386220 where: bonds (distance) C4'-P energy: -124.705 bonds (distance) P-C4' energy: -115.432 flat angles C4'-P-C4' energy: -151.882 flat angles P-C4'-P energy: -109.172 tors. eta vs tors. theta energy: -180.195 Dist. restrs. and SS energy: 5.197 (S_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: 308 Temperature: 1.100000 Total energy: -2027.205522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.205522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.244003 (E_RNA) where: Base-Base interactions energy: -1406.040 where: short stacking energy: -590.135 Base-Backbone interact. energy: -3.741 local terms energy: -619.462533 where: bonds (distance) C4'-P energy: -111.525 bonds (distance) P-C4' energy: -108.585 flat angles C4'-P-C4' energy: -134.668 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -175.013 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1855.618277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.618277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.486278 (E_RNA) where: Base-Base interactions energy: -1251.335 where: short stacking energy: -559.321 Base-Backbone interact. energy: 2.192 local terms energy: -615.343748 where: bonds (distance) C4'-P energy: -121.029 bonds (distance) P-C4' energy: -111.612 flat angles C4'-P-C4' energy: -132.875 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -160.658 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1711.759344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.759344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.843539 (E_RNA) where: Base-Base interactions energy: -1137.434 where: short stacking energy: -486.169 Base-Backbone interact. energy: 2.538 local terms energy: -579.946916 where: bonds (distance) C4'-P energy: -114.000 bonds (distance) P-C4' energy: -129.786 flat angles C4'-P-C4' energy: -120.683 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -140.112 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1471.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.851074 (E_RNA) where: Base-Base interactions energy: -974.567 where: short stacking energy: -433.594 Base-Backbone interact. energy: 5.970 local terms energy: -508.253571 where: bonds (distance) C4'-P energy: -110.928 bonds (distance) P-C4' energy: -108.085 flat angles C4'-P-C4' energy: -117.767 flat angles P-C4'-P energy: -66.009 tors. eta vs tors. theta energy: -105.465 Dist. restrs. and SS energy: 5.078 (S_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: 308 Temperature: 1.300000 Total energy: -1302.290547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.290547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.192022 (E_RNA) where: Base-Base interactions energy: -836.677 where: short stacking energy: -331.740 Base-Backbone interact. energy: 1.728 local terms energy: -477.243307 where: bonds (distance) C4'-P energy: -115.725 bonds (distance) P-C4' energy: -128.247 flat angles C4'-P-C4' energy: -119.940 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1317.148923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.148923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.967950 (E_RNA) where: Base-Base interactions energy: -892.757 where: short stacking energy: -372.213 Base-Backbone interact. energy: 3.874 local terms energy: -439.085282 where: bonds (distance) C4'-P energy: -101.730 bonds (distance) P-C4' energy: -107.651 flat angles C4'-P-C4' energy: -94.209 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 10.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2476.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.322199 (E_RNA) where: Base-Base interactions energy: -1702.286 where: short stacking energy: -708.618 Base-Backbone interact. energy: -1.274 local terms energy: -774.762529 where: bonds (distance) C4'-P energy: -148.122 bonds (distance) P-C4' energy: -150.119 flat angles C4'-P-C4' energy: -151.100 flat angles P-C4'-P energy: -104.279 tors. eta vs tors. theta energy: -221.142 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2273.029678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.029678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.386172 (E_RNA) where: Base-Base interactions energy: -1537.418 where: short stacking energy: -681.435 Base-Backbone interact. energy: -1.519 local terms energy: -743.449821 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -134.906 flat angles C4'-P-C4' energy: -156.441 flat angles P-C4'-P energy: -105.623 tors. eta vs tors. theta energy: -220.034 Dist. restrs. and SS energy: 9.356 (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: 309 Temperature: 1.000000 Total energy: -2185.304724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.304724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.437595 (E_RNA) where: Base-Base interactions energy: -1480.302 where: short stacking energy: -648.286 Base-Backbone interact. energy: -6.182 local terms energy: -700.953523 where: bonds (distance) C4'-P energy: -128.159 bonds (distance) P-C4' energy: -119.558 flat angles C4'-P-C4' energy: -149.349 flat angles P-C4'-P energy: -97.125 tors. eta vs tors. theta energy: -206.762 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1989.522068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.522068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.935951 (E_RNA) where: Base-Base interactions energy: -1332.380 where: short stacking energy: -563.822 Base-Backbone interact. energy: -0.239 local terms energy: -663.316585 where: bonds (distance) C4'-P energy: -130.402 bonds (distance) P-C4' energy: -137.280 flat angles C4'-P-C4' energy: -133.541 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -180.173 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2074.167419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.167419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.621240 (E_RNA) where: Base-Base interactions energy: -1415.947 where: short stacking energy: -589.292 Base-Backbone interact. energy: -3.286 local terms energy: -657.389015 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -124.716 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -97.338 tors. eta vs tors. theta energy: -176.786 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1884.327313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.327313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.826854 (E_RNA) where: Base-Base interactions energy: -1279.327 where: short stacking energy: -531.392 Base-Backbone interact. energy: -4.709 local terms energy: -608.790682 where: bonds (distance) C4'-P energy: -121.493 bonds (distance) P-C4' energy: -123.019 flat angles C4'-P-C4' energy: -127.833 flat angles P-C4'-P energy: -95.352 tors. eta vs tors. theta energy: -141.092 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1718.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.482022 (E_RNA) where: Base-Base interactions energy: -1116.695 where: short stacking energy: -477.286 Base-Backbone interact. energy: -0.395 local terms energy: -604.392786 where: bonds (distance) C4'-P energy: -118.223 bonds (distance) P-C4' energy: -119.663 flat angles C4'-P-C4' energy: -137.341 flat angles P-C4'-P energy: -97.242 tors. eta vs tors. theta energy: -131.924 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1467.934071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.934071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.564853 (E_RNA) where: Base-Base interactions energy: -944.933 where: short stacking energy: -417.562 Base-Backbone interact. energy: -2.851 local terms energy: -525.781170 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -125.920 flat angles C4'-P-C4' energy: -113.723 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -99.179 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1311.892661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.892661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.012915 (E_RNA) where: Base-Base interactions energy: -859.493 where: short stacking energy: -350.742 Base-Backbone interact. energy: -1.197 local terms energy: -461.323407 where: bonds (distance) C4'-P energy: -88.167 bonds (distance) P-C4' energy: -109.162 flat angles C4'-P-C4' energy: -117.795 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1300.098302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.098302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.053033 (E_RNA) where: Base-Base interactions energy: -839.543 where: short stacking energy: -351.049 Base-Backbone interact. energy: 0.058 local terms energy: -466.567844 where: bonds (distance) C4'-P energy: -104.660 bonds (distance) P-C4' energy: -113.177 flat angles C4'-P-C4' energy: -106.085 flat angles P-C4'-P energy: -61.739 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: 5.955 (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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2453.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.796043 (E_RNA) where: Base-Base interactions energy: -1690.010 where: short stacking energy: -718.165 Base-Backbone interact. energy: -1.340 local terms energy: -763.446560 where: bonds (distance) C4'-P energy: -152.656 bonds (distance) P-C4' energy: -150.377 flat angles C4'-P-C4' energy: -142.318 flat angles P-C4'-P energy: -108.846 tors. eta vs tors. theta energy: -209.249 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2299.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.755861 (E_RNA) where: Base-Base interactions energy: -1567.730 where: short stacking energy: -685.866 Base-Backbone interact. energy: -5.860 local terms energy: -736.166416 where: bonds (distance) C4'-P energy: -123.199 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -150.088 flat angles P-C4'-P energy: -112.778 tors. eta vs tors. theta energy: -219.210 Dist. restrs. and SS energy: 10.128 (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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2196.402503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.402503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.043702 (E_RNA) where: Base-Base interactions energy: -1463.579 where: short stacking energy: -659.242 Base-Backbone interact. energy: 1.226 local terms energy: -735.691527 where: bonds (distance) C4'-P energy: -146.693 bonds (distance) P-C4' energy: -140.823 flat angles C4'-P-C4' energy: -158.175 flat angles P-C4'-P energy: -95.860 tors. eta vs tors. theta energy: -194.142 Dist. restrs. and SS energy: 1.641 (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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2063.859313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.859313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.226435 (E_RNA) where: Base-Base interactions energy: -1394.980 where: short stacking energy: -610.174 Base-Backbone interact. energy: -3.236 local terms energy: -674.010383 where: bonds (distance) C4'-P energy: -134.848 bonds (distance) P-C4' energy: -124.957 flat angles C4'-P-C4' energy: -144.011 flat angles P-C4'-P energy: -93.146 tors. eta vs tors. theta energy: -177.049 Dist. restrs. and SS energy: 8.367 (S_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: 310 Temperature: 1.100000 Total energy: -1998.445737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.445737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.155715 (E_RNA) where: Base-Base interactions energy: -1356.028 where: short stacking energy: -573.941 Base-Backbone interact. energy: -4.157 local terms energy: -639.970909 where: bonds (distance) C4'-P energy: -128.653 bonds (distance) P-C4' energy: -114.202 flat angles C4'-P-C4' energy: -147.128 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -170.045 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1889.924951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.924951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.298134 (E_RNA) where: Base-Base interactions energy: -1268.196 where: short stacking energy: -520.970 Base-Backbone interact. energy: -0.964 local terms energy: -624.138978 where: bonds (distance) C4'-P energy: -127.210 bonds (distance) P-C4' energy: -117.136 flat angles C4'-P-C4' energy: -137.537 flat angles P-C4'-P energy: -89.636 tors. eta vs tors. theta energy: -152.621 Dist. restrs. and SS energy: 3.373 (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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1771.481486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.481486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.323039 (E_RNA) where: Base-Base interactions energy: -1187.953 where: short stacking energy: -504.880 Base-Backbone interact. energy: 5.008 local terms energy: -589.378558 where: bonds (distance) C4'-P energy: -122.508 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -134.848 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1508.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.597870 (E_RNA) where: Base-Base interactions energy: -996.837 where: short stacking energy: -421.109 Base-Backbone interact. energy: -0.996 local terms energy: -514.764556 where: bonds (distance) C4'-P energy: -108.569 bonds (distance) P-C4' energy: -105.451 flat angles C4'-P-C4' energy: -118.202 flat angles P-C4'-P energy: -81.889 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: 4.307 (S_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: 310 Temperature: 1.300000 Total energy: -1433.869975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.869975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.471470 (E_RNA) where: Base-Base interactions energy: -955.966 where: short stacking energy: -406.513 Base-Backbone interact. energy: -1.573 local terms energy: -486.932066 where: bonds (distance) C4'-P energy: -109.837 bonds (distance) P-C4' energy: -105.051 flat angles C4'-P-C4' energy: -109.111 flat angles P-C4'-P energy: -73.599 tors. eta vs tors. theta energy: -89.335 Dist. restrs. and SS energy: 10.601 (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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1300.045328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.045328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.034108 (E_RNA) where: Base-Base interactions energy: -841.176 where: short stacking energy: -358.430 Base-Backbone interact. energy: -1.066 local terms energy: -466.792175 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -95.640 flat angles C4'-P-C4' energy: -111.435 flat angles P-C4'-P energy: -60.120 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2452.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.976528 (E_RNA) where: Base-Base interactions energy: -1699.146 where: short stacking energy: -722.984 Base-Backbone interact. energy: -5.937 local terms energy: -748.893627 where: bonds (distance) C4'-P energy: -138.186 bonds (distance) P-C4' energy: -142.264 flat angles C4'-P-C4' energy: -153.204 flat angles P-C4'-P energy: -93.517 tors. eta vs tors. theta energy: -221.722 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2273.580376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.580376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.514526 (E_RNA) where: Base-Base interactions energy: -1535.057 where: short stacking energy: -667.589 Base-Backbone interact. energy: -5.236 local terms energy: -740.222072 where: bonds (distance) C4'-P energy: -119.394 bonds (distance) P-C4' energy: -140.729 flat angles C4'-P-C4' energy: -165.438 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -214.839 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2176.734169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.734169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.252043 (E_RNA) where: Base-Base interactions energy: -1471.313 where: short stacking energy: -646.613 Base-Backbone interact. energy: -0.355 local terms energy: -706.584740 where: bonds (distance) C4'-P energy: -122.755 bonds (distance) P-C4' energy: -132.009 flat angles C4'-P-C4' energy: -142.676 flat angles P-C4'-P energy: -111.663 tors. eta vs tors. theta energy: -197.483 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2079.024156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.024156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.556007 (E_RNA) where: Base-Base interactions energy: -1403.337 where: short stacking energy: -593.854 Base-Backbone interact. energy: -1.124 local terms energy: -677.094387 where: bonds (distance) C4'-P energy: -129.096 bonds (distance) P-C4' energy: -128.246 flat angles C4'-P-C4' energy: -144.999 flat angles P-C4'-P energy: -102.088 tors. eta vs tors. theta energy: -172.665 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1987.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.801090 (E_RNA) where: Base-Base interactions energy: -1314.616 where: short stacking energy: -580.970 Base-Backbone interact. energy: -3.162 local terms energy: -676.023406 where: bonds (distance) C4'-P energy: -126.238 bonds (distance) P-C4' energy: -135.604 flat angles C4'-P-C4' energy: -145.038 flat angles P-C4'-P energy: -96.448 tors. eta vs tors. theta energy: -172.695 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1941.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.464400 (E_RNA) where: Base-Base interactions energy: -1332.464 where: short stacking energy: -548.839 Base-Backbone interact. energy: 6.424 local terms energy: -618.424038 where: bonds (distance) C4'-P energy: -118.294 bonds (distance) P-C4' energy: -119.419 flat angles C4'-P-C4' energy: -143.534 flat angles P-C4'-P energy: -84.417 tors. eta vs tors. theta energy: -152.760 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1733.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.681855 (E_RNA) where: Base-Base interactions energy: -1140.373 where: short stacking energy: -473.706 Base-Backbone interact. energy: -5.287 local terms energy: -589.022110 where: bonds (distance) C4'-P energy: -115.808 bonds (distance) P-C4' energy: -130.605 flat angles C4'-P-C4' energy: -124.467 flat angles P-C4'-P energy: -86.089 tors. eta vs tors. theta energy: -132.052 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1555.193642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.193642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.418605 (E_RNA) where: Base-Base interactions energy: -1003.426 where: short stacking energy: -421.594 Base-Backbone interact. energy: -3.771 local terms energy: -553.221653 where: bonds (distance) C4'-P energy: -121.740 bonds (distance) P-C4' energy: -123.273 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -73.838 tors. eta vs tors. theta energy: -108.087 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1435.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.298353 (E_RNA) where: Base-Base interactions energy: -930.478 where: short stacking energy: -398.738 Base-Backbone interact. energy: -4.041 local terms energy: -507.779286 where: bonds (distance) C4'-P energy: -121.848 bonds (distance) P-C4' energy: -97.798 flat angles C4'-P-C4' energy: -111.632 flat angles P-C4'-P energy: -89.995 tors. eta vs tors. theta energy: -86.507 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1269.003373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.003373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.600080 (E_RNA) where: Base-Base interactions energy: -813.526 where: short stacking energy: -343.881 Base-Backbone interact. energy: -3.534 local terms energy: -460.540561 where: bonds (distance) C4'-P energy: -92.770 bonds (distance) P-C4' energy: -119.645 flat angles C4'-P-C4' energy: -107.408 flat angles P-C4'-P energy: -61.990 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 8.597 (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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2462.949032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.949032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.672323 (E_RNA) where: Base-Base interactions energy: -1712.248 where: short stacking energy: -702.727 Base-Backbone interact. energy: -4.651 local terms energy: -747.773038 where: bonds (distance) C4'-P energy: -133.436 bonds (distance) P-C4' energy: -142.381 flat angles C4'-P-C4' energy: -158.174 flat angles P-C4'-P energy: -103.496 tors. eta vs tors. theta energy: -210.287 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2286.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.327049 (E_RNA) where: Base-Base interactions energy: -1566.546 where: short stacking energy: -684.644 Base-Backbone interact. energy: -4.500 local terms energy: -722.281354 where: bonds (distance) C4'-P energy: -117.933 bonds (distance) P-C4' energy: -123.125 flat angles C4'-P-C4' energy: -156.958 flat angles P-C4'-P energy: -113.340 tors. eta vs tors. theta energy: -210.925 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2189.052203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.052203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.469806 (E_RNA) where: Base-Base interactions energy: -1472.928 where: short stacking energy: -650.505 Base-Backbone interact. energy: 1.847 local terms energy: -719.388840 where: bonds (distance) C4'-P energy: -138.222 bonds (distance) P-C4' energy: -140.160 flat angles C4'-P-C4' energy: -153.209 flat angles P-C4'-P energy: -93.538 tors. eta vs tors. theta energy: -194.260 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2105.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.630443 (E_RNA) where: Base-Base interactions energy: -1433.507 where: short stacking energy: -580.709 Base-Backbone interact. energy: -2.779 local terms energy: -672.344337 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -130.373 flat angles C4'-P-C4' energy: -129.716 flat angles P-C4'-P energy: -103.781 tors. eta vs tors. theta energy: -174.931 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1964.637657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.637657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.391032 (E_RNA) where: Base-Base interactions energy: -1334.770 where: short stacking energy: -565.838 Base-Backbone interact. energy: -3.052 local terms energy: -632.569612 where: bonds (distance) C4'-P energy: -131.784 bonds (distance) P-C4' energy: -110.226 flat angles C4'-P-C4' energy: -150.171 flat angles P-C4'-P energy: -84.734 tors. eta vs tors. theta energy: -155.655 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1860.850379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.850379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.268419 (E_RNA) where: Base-Base interactions energy: -1238.292 where: short stacking energy: -527.840 Base-Backbone interact. energy: -1.938 local terms energy: -628.038165 where: bonds (distance) C4'-P energy: -126.487 bonds (distance) P-C4' energy: -123.903 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -89.853 tors. eta vs tors. theta energy: -141.734 Dist. restrs. and SS energy: 7.418 (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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1732.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.777720 (E_RNA) where: Base-Base interactions energy: -1145.864 where: short stacking energy: -478.593 Base-Backbone interact. energy: -4.189 local terms energy: -583.725470 where: bonds (distance) C4'-P energy: -136.836 bonds (distance) P-C4' energy: -117.101 flat angles C4'-P-C4' energy: -136.966 flat angles P-C4'-P energy: -80.470 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1582.784502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.187663 (E_RNA) where: Base-Base interactions energy: -1045.032 where: short stacking energy: -428.784 Base-Backbone interact. energy: 1.949 local terms energy: -543.104064 where: bonds (distance) C4'-P energy: -111.358 bonds (distance) P-C4' energy: -131.299 flat angles C4'-P-C4' energy: -116.612 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -111.909 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1375.947733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.947733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.420007 (E_RNA) where: Base-Base interactions energy: -896.386 where: short stacking energy: -386.635 Base-Backbone interact. energy: -4.290 local terms energy: -484.744386 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -110.604 flat angles C4'-P-C4' energy: -122.469 flat angles P-C4'-P energy: -63.085 tors. eta vs tors. theta energy: -90.600 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1180.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.561480 (E_RNA) where: Base-Base interactions energy: -738.892 where: short stacking energy: -321.835 Base-Backbone interact. energy: 0.982 local terms energy: -465.651609 where: bonds (distance) C4'-P energy: -105.855 bonds (distance) P-C4' energy: -113.538 flat angles C4'-P-C4' energy: -118.894 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 23.109 (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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2429.478067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.478067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.620451 (E_RNA) where: Base-Base interactions energy: -1684.191 where: short stacking energy: -682.226 Base-Backbone interact. energy: -6.219 local terms energy: -741.210574 where: bonds (distance) C4'-P energy: -136.724 bonds (distance) P-C4' energy: -151.699 flat angles C4'-P-C4' energy: -140.467 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -208.911 Dist. restrs. and SS energy: 2.142 (S_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: 313 Temperature: 0.950000 Total energy: -2276.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.153413 (E_RNA) where: Base-Base interactions energy: -1542.429 where: short stacking energy: -647.774 Base-Backbone interact. energy: -6.348 local terms energy: -734.376924 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -134.401 flat angles C4'-P-C4' energy: -155.707 flat angles P-C4'-P energy: -108.479 tors. eta vs tors. theta energy: -217.233 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2170.539640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.539640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.128031 (E_RNA) where: Base-Base interactions energy: -1444.771 where: short stacking energy: -655.124 Base-Backbone interact. energy: 0.761 local terms energy: -728.117302 where: bonds (distance) C4'-P energy: -145.484 bonds (distance) P-C4' energy: -128.928 flat angles C4'-P-C4' energy: -152.567 flat angles P-C4'-P energy: -112.990 tors. eta vs tors. theta energy: -188.148 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2126.318958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.318958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.456108 (E_RNA) where: Base-Base interactions energy: -1458.071 where: short stacking energy: -622.535 Base-Backbone interact. energy: -2.559 local terms energy: -667.826598 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -118.681 flat angles C4'-P-C4' energy: -154.071 flat angles P-C4'-P energy: -93.309 tors. eta vs tors. theta energy: -172.023 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1958.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.253585 (E_RNA) where: Base-Base interactions energy: -1325.991 where: short stacking energy: -535.352 Base-Backbone interact. energy: -7.716 local terms energy: -631.545929 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -138.905 flat angles P-C4'-P energy: -96.476 tors. eta vs tors. theta energy: -149.197 Dist. restrs. and SS energy: 6.513 (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: 313 Temperature: 1.150000 Total energy: -1815.587172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.587172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.437635 (E_RNA) where: Base-Base interactions energy: -1198.281 where: short stacking energy: -511.477 Base-Backbone interact. energy: -1.862 local terms energy: -628.294200 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -129.357 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -75.774 tors. eta vs tors. theta energy: -155.421 Dist. restrs. and SS energy: 12.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1747.306089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.306089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.354836 (E_RNA) where: Base-Base interactions energy: -1182.675 where: short stacking energy: -478.069 Base-Backbone interact. energy: -3.949 local terms energy: -562.730429 where: bonds (distance) C4'-P energy: -113.677 bonds (distance) P-C4' energy: -105.079 flat angles C4'-P-C4' energy: -131.460 flat angles P-C4'-P energy: -84.462 tors. eta vs tors. theta energy: -128.052 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1598.743198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.743198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.255400 (E_RNA) where: Base-Base interactions energy: -1069.992 where: short stacking energy: -475.679 Base-Backbone interact. energy: 4.515 local terms energy: -538.779015 where: bonds (distance) C4'-P energy: -112.242 bonds (distance) P-C4' energy: -101.469 flat angles C4'-P-C4' energy: -127.439 flat angles P-C4'-P energy: -79.507 tors. eta vs tors. theta energy: -118.123 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1386.812053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.812053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.129881 (E_RNA) where: Base-Base interactions energy: -913.116 where: short stacking energy: -376.315 Base-Backbone interact. energy: 6.524 local terms energy: -484.538813 where: bonds (distance) C4'-P energy: -111.322 bonds (distance) P-C4' energy: -123.268 flat angles C4'-P-C4' energy: -101.921 flat angles P-C4'-P energy: -58.273 tors. eta vs tors. theta energy: -89.754 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1259.032383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.032383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.445205 (E_RNA) where: Base-Base interactions energy: -811.981 where: short stacking energy: -341.554 Base-Backbone interact. energy: 6.405 local terms energy: -477.868438 where: bonds (distance) C4'-P energy: -115.567 bonds (distance) P-C4' energy: -112.331 flat angles C4'-P-C4' energy: -112.001 flat angles P-C4'-P energy: -60.128 tors. eta vs tors. theta energy: -77.840 Dist. restrs. and SS energy: 24.413 (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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2453.846986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.846986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.236950 (E_RNA) where: Base-Base interactions energy: -1727.813 where: short stacking energy: -697.834 Base-Backbone interact. energy: -5.138 local terms energy: -722.285125 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -148.627 flat angles C4'-P-C4' energy: -150.395 flat angles P-C4'-P energy: -99.180 tors. eta vs tors. theta energy: -209.022 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2313.354666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.262795 (E_RNA) where: Base-Base interactions energy: -1567.656 where: short stacking energy: -700.040 Base-Backbone interact. energy: -1.796 local terms energy: -752.810445 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -142.337 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -114.565 tors. eta vs tors. theta energy: -227.288 Dist. restrs. and SS energy: 8.908 (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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2167.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.686377 (E_RNA) where: Base-Base interactions energy: -1475.797 where: short stacking energy: -636.714 Base-Backbone interact. energy: 7.813 local terms energy: -700.702454 where: bonds (distance) C4'-P energy: -142.234 bonds (distance) P-C4' energy: -124.335 flat angles C4'-P-C4' energy: -152.473 flat angles P-C4'-P energy: -94.541 tors. eta vs tors. theta energy: -187.119 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2132.520852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.520852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.432836 (E_RNA) where: Base-Base interactions energy: -1455.450 where: short stacking energy: -600.566 Base-Backbone interact. energy: -1.796 local terms energy: -678.187219 where: bonds (distance) C4'-P energy: -126.516 bonds (distance) P-C4' energy: -114.240 flat angles C4'-P-C4' energy: -153.792 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -174.039 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1997.713252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.713252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.726600 (E_RNA) where: Base-Base interactions energy: -1376.705 where: short stacking energy: -585.299 Base-Backbone interact. energy: 2.126 local terms energy: -628.148133 where: bonds (distance) C4'-P energy: -125.138 bonds (distance) P-C4' energy: -120.230 flat angles C4'-P-C4' energy: -124.300 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -170.838 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1841.869130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.869130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.598694 (E_RNA) where: Base-Base interactions energy: -1248.088 where: short stacking energy: -543.196 Base-Backbone interact. energy: -1.372 local terms energy: -601.138942 where: bonds (distance) C4'-P energy: -127.255 bonds (distance) P-C4' energy: -119.728 flat angles C4'-P-C4' energy: -138.293 flat angles P-C4'-P energy: -66.377 tors. eta vs tors. theta energy: -149.486 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1640.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.664860 (E_RNA) where: Base-Base interactions energy: -1103.491 where: short stacking energy: -455.280 Base-Backbone interact. energy: -1.212 local terms energy: -537.962515 where: bonds (distance) C4'-P energy: -115.582 bonds (distance) P-C4' energy: -114.492 flat angles C4'-P-C4' energy: -106.350 flat angles P-C4'-P energy: -77.076 tors. eta vs tors. theta energy: -124.462 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1659.911899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.911899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.071896 (E_RNA) where: Base-Base interactions energy: -1095.672 where: short stacking energy: -465.113 Base-Backbone interact. energy: -3.831 local terms energy: -562.568699 where: bonds (distance) C4'-P energy: -125.475 bonds (distance) P-C4' energy: -107.570 flat angles C4'-P-C4' energy: -124.895 flat angles P-C4'-P energy: -82.282 tors. eta vs tors. theta energy: -122.347 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1411.015155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.015155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.529804 (E_RNA) where: Base-Base interactions energy: -933.816 where: short stacking energy: -374.909 Base-Backbone interact. energy: 1.915 local terms energy: -484.629605 where: bonds (distance) C4'-P energy: -100.552 bonds (distance) P-C4' energy: -121.261 flat angles C4'-P-C4' energy: -100.991 flat angles P-C4'-P energy: -77.084 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1303.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.067973 (E_RNA) where: Base-Base interactions energy: -835.640 where: short stacking energy: -360.434 Base-Backbone interact. energy: -2.894 local terms energy: -478.534534 where: bonds (distance) C4'-P energy: -106.071 bonds (distance) P-C4' energy: -101.055 flat angles C4'-P-C4' energy: -118.421 flat angles P-C4'-P energy: -73.841 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2474.251476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.457755 (E_RNA) where: Base-Base interactions energy: -1720.471 where: short stacking energy: -705.366 Base-Backbone interact. energy: -3.497 local terms energy: -752.489942 where: bonds (distance) C4'-P energy: -128.081 bonds (distance) P-C4' energy: -150.217 flat angles C4'-P-C4' energy: -164.775 flat angles P-C4'-P energy: -100.510 tors. eta vs tors. theta energy: -208.907 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2296.521600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.318506 (E_RNA) where: Base-Base interactions energy: -1556.982 where: short stacking energy: -700.158 Base-Backbone interact. energy: -5.108 local terms energy: -742.227764 where: bonds (distance) C4'-P energy: -133.189 bonds (distance) P-C4' energy: -126.470 flat angles C4'-P-C4' energy: -159.519 flat angles P-C4'-P energy: -107.607 tors. eta vs tors. theta energy: -215.444 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2172.176837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.886945 (E_RNA) where: Base-Base interactions energy: -1472.856 where: short stacking energy: -650.850 Base-Backbone interact. energy: -3.419 local terms energy: -697.611495 where: bonds (distance) C4'-P energy: -134.073 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -149.912 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -192.526 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2098.364069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.364069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.987540 (E_RNA) where: Base-Base interactions energy: -1417.344 where: short stacking energy: -574.838 Base-Backbone interact. energy: -3.877 local terms energy: -680.766715 where: bonds (distance) C4'-P energy: -122.843 bonds (distance) P-C4' energy: -125.134 flat angles C4'-P-C4' energy: -150.431 flat angles P-C4'-P energy: -102.075 tors. eta vs tors. theta energy: -180.283 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1978.483375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.483375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.012972 (E_RNA) where: Base-Base interactions energy: -1340.863 where: short stacking energy: -546.331 Base-Backbone interact. energy: -0.471 local terms energy: -640.678959 where: bonds (distance) C4'-P energy: -125.118 bonds (distance) P-C4' energy: -134.276 flat angles C4'-P-C4' energy: -130.099 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -170.507 Dist. restrs. and SS energy: 3.530 (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: 315 Temperature: 1.150000 Total energy: -1796.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.461463 (E_RNA) where: Base-Base interactions energy: -1200.333 where: short stacking energy: -513.362 Base-Backbone interact. energy: -3.484 local terms energy: -600.644389 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -109.413 flat angles C4'-P-C4' energy: -143.482 flat angles P-C4'-P energy: -88.909 tors. eta vs tors. theta energy: -141.060 Dist. restrs. and SS energy: 7.648 (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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1719.491571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.491571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.686296 (E_RNA) where: Base-Base interactions energy: -1117.928 where: short stacking energy: -477.777 Base-Backbone interact. energy: -1.067 local terms energy: -603.692113 where: bonds (distance) C4'-P energy: -116.137 bonds (distance) P-C4' energy: -124.882 flat angles C4'-P-C4' energy: -134.881 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -141.094 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1576.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.085004 (E_RNA) where: Base-Base interactions energy: -1015.166 where: short stacking energy: -427.703 Base-Backbone interact. energy: -0.115 local terms energy: -565.803594 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -109.818 flat angles C4'-P-C4' energy: -138.332 flat angles P-C4'-P energy: -69.291 tors. eta vs tors. theta energy: -117.994 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1415.603605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.603605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.794233 (E_RNA) where: Base-Base interactions energy: -911.024 where: short stacking energy: -382.442 Base-Backbone interact. energy: -2.336 local terms energy: -513.434771 where: bonds (distance) C4'-P energy: -101.580 bonds (distance) P-C4' energy: -122.047 flat angles C4'-P-C4' energy: -127.028 flat angles P-C4'-P energy: -68.284 tors. eta vs tors. theta energy: -94.496 Dist. restrs. and SS energy: 11.191 (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: 315 Temperature: 1.350000 Total energy: -1243.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.481808 (E_RNA) where: Base-Base interactions energy: -782.921 where: short stacking energy: -327.176 Base-Backbone interact. energy: -2.264 local terms energy: -472.296476 where: bonds (distance) C4'-P energy: -105.686 bonds (distance) P-C4' energy: -108.496 flat angles C4'-P-C4' energy: -105.273 flat angles P-C4'-P energy: -77.037 tors. eta vs tors. theta energy: -75.805 Dist. restrs. and SS energy: 13.590 (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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2443.922072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.922072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.568047 (E_RNA) where: Base-Base interactions energy: -1689.217 where: short stacking energy: -701.063 Base-Backbone interact. energy: -2.255 local terms energy: -754.095492 where: bonds (distance) C4'-P energy: -141.043 bonds (distance) P-C4' energy: -149.012 flat angles C4'-P-C4' energy: -156.832 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -207.965 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2299.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.741781 (E_RNA) where: Base-Base interactions energy: -1547.668 where: short stacking energy: -650.173 Base-Backbone interact. energy: -7.595 local terms energy: -753.478986 where: bonds (distance) C4'-P energy: -122.606 bonds (distance) P-C4' energy: -154.050 flat angles C4'-P-C4' energy: -156.671 flat angles P-C4'-P energy: -105.024 tors. eta vs tors. theta energy: -215.129 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2186.920868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.920868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.101424 (E_RNA) where: Base-Base interactions energy: -1479.716 where: short stacking energy: -620.879 Base-Backbone interact. energy: 1.083 local terms energy: -709.468532 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -142.251 flat angles C4'-P-C4' energy: -157.262 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -187.737 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2105.339944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.339944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.107588 (E_RNA) where: Base-Base interactions energy: -1444.004 where: short stacking energy: -592.642 Base-Backbone interact. energy: 0.425 local terms energy: -663.528616 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -130.064 flat angles C4'-P-C4' energy: -143.133 flat angles P-C4'-P energy: -98.319 tors. eta vs tors. theta energy: -167.653 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2001.042668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.042668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.209318 (E_RNA) where: Base-Base interactions energy: -1366.915 where: short stacking energy: -582.491 Base-Backbone interact. energy: 0.040 local terms energy: -643.334519 where: bonds (distance) C4'-P energy: -108.073 bonds (distance) P-C4' energy: -131.982 flat angles C4'-P-C4' energy: -135.034 flat angles P-C4'-P energy: -90.716 tors. eta vs tors. theta energy: -177.530 Dist. restrs. and SS energy: 9.167 (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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1730.126062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.126062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.960018 (E_RNA) where: Base-Base interactions energy: -1141.011 where: short stacking energy: -483.819 Base-Backbone interact. energy: -0.493 local terms energy: -594.455976 where: bonds (distance) C4'-P energy: -103.618 bonds (distance) P-C4' energy: -119.964 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -95.324 tors. eta vs tors. theta energy: -137.183 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1632.524496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.524496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.377607 (E_RNA) where: Base-Base interactions energy: -1084.888 where: short stacking energy: -470.204 Base-Backbone interact. energy: 0.971 local terms energy: -555.460433 where: bonds (distance) C4'-P energy: -102.187 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -132.618 flat angles P-C4'-P energy: -71.867 tors. eta vs tors. theta energy: -123.999 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1543.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.883412 (E_RNA) where: Base-Base interactions energy: -1026.377 where: short stacking energy: -433.964 Base-Backbone interact. energy: 1.222 local terms energy: -522.728219 where: bonds (distance) C4'-P energy: -90.924 bonds (distance) P-C4' energy: -132.572 flat angles C4'-P-C4' energy: -116.921 flat angles P-C4'-P energy: -80.098 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: 4.468 (S_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: 316 Temperature: 1.300000 Total energy: -1403.478546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.478546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.421511 (E_RNA) where: Base-Base interactions energy: -950.336 where: short stacking energy: -373.406 Base-Backbone interact. energy: -0.079 local terms energy: -460.006408 where: bonds (distance) C4'-P energy: -94.823 bonds (distance) P-C4' energy: -103.423 flat angles C4'-P-C4' energy: -104.792 flat angles P-C4'-P energy: -72.927 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 6.943 (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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1301.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.075298 (E_RNA) where: Base-Base interactions energy: -841.248 where: short stacking energy: -360.209 Base-Backbone interact. energy: 1.451 local terms energy: -473.277708 where: bonds (distance) C4'-P energy: -97.296 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -114.380 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -80.981 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2396.294704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.294704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.756096 (E_RNA) where: Base-Base interactions energy: -1644.748 where: short stacking energy: -707.155 Base-Backbone interact. energy: -5.794 local terms energy: -748.213970 where: bonds (distance) C4'-P energy: -140.704 bonds (distance) P-C4' energy: -131.933 flat angles C4'-P-C4' energy: -158.953 flat angles P-C4'-P energy: -105.417 tors. eta vs tors. theta energy: -211.206 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2291.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.474603 (E_RNA) where: Base-Base interactions energy: -1555.138 where: short stacking energy: -690.067 Base-Backbone interact. energy: -3.787 local terms energy: -742.549645 where: bonds (distance) C4'-P energy: -138.784 bonds (distance) P-C4' energy: -143.748 flat angles C4'-P-C4' energy: -165.340 flat angles P-C4'-P energy: -91.148 tors. eta vs tors. theta energy: -203.529 Dist. restrs. and SS energy: 10.074 (S_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: 317 Temperature: 1.000000 Total energy: -2182.333550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.333550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.203861 (E_RNA) where: Base-Base interactions energy: -1478.184 where: short stacking energy: -653.363 Base-Backbone interact. energy: 3.001 local terms energy: -708.020617 where: bonds (distance) C4'-P energy: -132.165 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -155.845 flat angles P-C4'-P energy: -105.230 tors. eta vs tors. theta energy: -188.956 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2068.651473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.651473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.125457 (E_RNA) where: Base-Base interactions energy: -1413.651 where: short stacking energy: -608.605 Base-Backbone interact. energy: -0.399 local terms energy: -660.075304 where: bonds (distance) C4'-P energy: -116.208 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -146.543 flat angles P-C4'-P energy: -95.657 tors. eta vs tors. theta energy: -173.149 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2026.832565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.832565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.876082 (E_RNA) where: Base-Base interactions energy: -1399.744 where: short stacking energy: -568.212 Base-Backbone interact. energy: -0.099 local terms energy: -629.032949 where: bonds (distance) C4'-P energy: -122.000 bonds (distance) P-C4' energy: -118.581 flat angles C4'-P-C4' energy: -132.567 flat angles P-C4'-P energy: -88.588 tors. eta vs tors. theta energy: -167.296 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1766.773126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.773126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.223856 (E_RNA) where: Base-Base interactions energy: -1175.937 where: short stacking energy: -501.943 Base-Backbone interact. energy: -3.324 local terms energy: -594.962868 where: bonds (distance) C4'-P energy: -115.060 bonds (distance) P-C4' energy: -111.808 flat angles C4'-P-C4' energy: -140.443 flat angles P-C4'-P energy: -92.517 tors. eta vs tors. theta energy: -135.135 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1645.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.519591 (E_RNA) where: Base-Base interactions energy: -1077.060 where: short stacking energy: -455.521 Base-Backbone interact. energy: 1.491 local terms energy: -571.950785 where: bonds (distance) C4'-P energy: -108.166 bonds (distance) P-C4' energy: -132.605 flat angles C4'-P-C4' energy: -111.761 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -124.015 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1497.602089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.246089 (E_RNA) where: Base-Base interactions energy: -975.789 where: short stacking energy: -414.086 Base-Backbone interact. energy: -2.732 local terms energy: -521.724602 where: bonds (distance) C4'-P energy: -118.799 bonds (distance) P-C4' energy: -102.918 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -68.076 tors. eta vs tors. theta energy: -107.638 Dist. restrs. and SS energy: 2.644 (S_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: 317 Temperature: 1.300000 Total energy: -1352.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.985587 (E_RNA) where: Base-Base interactions energy: -848.721 where: short stacking energy: -341.703 Base-Backbone interact. energy: -3.840 local terms energy: -508.424652 where: bonds (distance) C4'-P energy: -109.697 bonds (distance) P-C4' energy: -120.399 flat angles C4'-P-C4' energy: -118.690 flat angles P-C4'-P energy: -77.591 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1276.480405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.480405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.030251 (E_RNA) where: Base-Base interactions energy: -836.050 where: short stacking energy: -341.883 Base-Backbone interact. energy: 1.844 local terms energy: -470.823782 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -116.748 flat angles C4'-P-C4' energy: -103.124 flat angles P-C4'-P energy: -55.036 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 28.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2439.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.542993 (E_RNA) where: Base-Base interactions energy: -1676.043 where: short stacking energy: -704.457 Base-Backbone interact. energy: -5.945 local terms energy: -759.554583 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -144.238 flat angles C4'-P-C4' energy: -159.849 flat angles P-C4'-P energy: -102.606 tors. eta vs tors. theta energy: -214.181 Dist. restrs. and SS energy: 2.437 (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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2319.158610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.106107 (E_RNA) where: Base-Base interactions energy: -1584.967 where: short stacking energy: -680.737 Base-Backbone interact. energy: -3.633 local terms energy: -740.506026 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -117.839 flat angles C4'-P-C4' energy: -144.278 flat angles P-C4'-P energy: -112.578 tors. eta vs tors. theta energy: -227.096 Dist. restrs. and SS energy: 9.947 (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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2200.684045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.684045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.813757 (E_RNA) where: Base-Base interactions energy: -1469.921 where: short stacking energy: -668.435 Base-Backbone interact. energy: -5.105 local terms energy: -728.787328 where: bonds (distance) C4'-P energy: -124.186 bonds (distance) P-C4' energy: -133.745 flat angles C4'-P-C4' energy: -146.346 flat angles P-C4'-P energy: -108.020 tors. eta vs tors. theta energy: -216.491 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2038.656288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.656288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.960887 (E_RNA) where: Base-Base interactions energy: -1360.799 where: short stacking energy: -575.941 Base-Backbone interact. energy: -0.530 local terms energy: -684.631478 where: bonds (distance) C4'-P energy: -132.678 bonds (distance) P-C4' energy: -134.851 flat angles C4'-P-C4' energy: -140.102 flat angles P-C4'-P energy: -101.306 tors. eta vs tors. theta energy: -175.695 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1987.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.232735 (E_RNA) where: Base-Base interactions energy: -1367.307 where: short stacking energy: -561.194 Base-Backbone interact. energy: -1.074 local terms energy: -624.851938 where: bonds (distance) C4'-P energy: -97.818 bonds (distance) P-C4' energy: -132.559 flat angles C4'-P-C4' energy: -145.044 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -150.239 Dist. restrs. and SS energy: 5.708 (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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1860.540253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.540253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.755480 (E_RNA) where: Base-Base interactions energy: -1241.013 where: short stacking energy: -554.131 Base-Backbone interact. energy: 1.427 local terms energy: -627.169914 where: bonds (distance) C4'-P energy: -108.085 bonds (distance) P-C4' energy: -127.473 flat angles C4'-P-C4' energy: -140.075 flat angles P-C4'-P energy: -83.984 tors. eta vs tors. theta energy: -167.554 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1653.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.663846 (E_RNA) where: Base-Base interactions energy: -1094.651 where: short stacking energy: -454.554 Base-Backbone interact. energy: -0.208 local terms energy: -560.803961 where: bonds (distance) C4'-P energy: -108.839 bonds (distance) P-C4' energy: -123.513 flat angles C4'-P-C4' energy: -117.048 flat angles P-C4'-P energy: -88.497 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1506.542938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.542938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.863497 (E_RNA) where: Base-Base interactions energy: -985.584 where: short stacking energy: -430.001 Base-Backbone interact. energy: 2.962 local terms energy: -526.241797 where: bonds (distance) C4'-P energy: -108.565 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -122.064 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -106.791 Dist. restrs. and SS energy: 2.321 (S_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: 318 Temperature: 1.300000 Total energy: -1358.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.031414 (E_RNA) where: Base-Base interactions energy: -864.334 where: short stacking energy: -363.946 Base-Backbone interact. energy: 0.347 local terms energy: -502.044309 where: bonds (distance) C4'-P energy: -114.948 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -117.996 flat angles P-C4'-P energy: -74.959 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1261.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.879957 (E_RNA) where: Base-Base interactions energy: -832.373 where: short stacking energy: -354.429 Base-Backbone interact. energy: -1.372 local terms energy: -444.134291 where: bonds (distance) C4'-P energy: -87.316 bonds (distance) P-C4' energy: -122.288 flat angles C4'-P-C4' energy: -116.818 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 16.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2435.862273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.862273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.650544 (E_RNA) where: Base-Base interactions energy: -1676.774 where: short stacking energy: -731.135 Base-Backbone interact. energy: -4.913 local terms energy: -755.963994 where: bonds (distance) C4'-P energy: -143.696 bonds (distance) P-C4' energy: -136.268 flat angles C4'-P-C4' energy: -154.404 flat angles P-C4'-P energy: -92.275 tors. eta vs tors. theta energy: -229.320 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2308.134383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.134383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.181131 (E_RNA) where: Base-Base interactions energy: -1551.086 where: short stacking energy: -687.048 Base-Backbone interact. energy: -4.083 local terms energy: -762.012652 where: bonds (distance) C4'-P energy: -138.201 bonds (distance) P-C4' energy: -139.726 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -106.454 tors. eta vs tors. theta energy: -220.853 Dist. restrs. and SS energy: 9.047 (S_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: 319 Temperature: 1.000000 Total energy: -2193.110063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.183973 (E_RNA) where: Base-Base interactions energy: -1474.929 where: short stacking energy: -647.931 Base-Backbone interact. energy: -4.599 local terms energy: -714.655949 where: bonds (distance) C4'-P energy: -126.031 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -156.629 flat angles P-C4'-P energy: -104.169 tors. eta vs tors. theta energy: -198.625 Dist. restrs. and SS energy: 1.074 (S_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: 319 Temperature: 1.050000 Total energy: -2083.621580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.621580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.410954 (E_RNA) where: Base-Base interactions energy: -1425.268 where: short stacking energy: -600.399 Base-Backbone interact. energy: -1.188 local terms energy: -666.954963 where: bonds (distance) C4'-P energy: -118.824 bonds (distance) P-C4' energy: -125.776 flat angles C4'-P-C4' energy: -138.417 flat angles P-C4'-P energy: -97.279 tors. eta vs tors. theta energy: -186.659 Dist. restrs. and SS energy: 9.789 (S_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: 319 Temperature: 1.100000 Total energy: -2022.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.436336 (E_RNA) where: Base-Base interactions energy: -1377.312 where: short stacking energy: -554.301 Base-Backbone interact. energy: -4.425 local terms energy: -642.698758 where: bonds (distance) C4'-P energy: -127.708 bonds (distance) P-C4' energy: -139.219 flat angles C4'-P-C4' energy: -148.175 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -157.815 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1866.278255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.278255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.918794 (E_RNA) where: Base-Base interactions energy: -1214.316 where: short stacking energy: -521.120 Base-Backbone interact. energy: -2.013 local terms energy: -658.590051 where: bonds (distance) C4'-P energy: -125.241 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -147.348 flat angles P-C4'-P energy: -90.368 tors. eta vs tors. theta energy: -164.700 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1679.366998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.366998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.859109 (E_RNA) where: Base-Base interactions energy: -1101.547 where: short stacking energy: -456.907 Base-Backbone interact. energy: -0.738 local terms energy: -578.574161 where: bonds (distance) C4'-P energy: -132.953 bonds (distance) P-C4' energy: -132.105 flat angles C4'-P-C4' energy: -118.643 flat angles P-C4'-P energy: -73.790 tors. eta vs tors. theta energy: -121.084 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1530.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.170131 (E_RNA) where: Base-Base interactions energy: -998.598 where: short stacking energy: -410.271 Base-Backbone interact. energy: -0.403 local terms energy: -534.169899 where: bonds (distance) C4'-P energy: -105.148 bonds (distance) P-C4' energy: -116.899 flat angles C4'-P-C4' energy: -137.891 flat angles P-C4'-P energy: -79.596 tors. eta vs tors. theta energy: -94.636 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1389.274453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.274453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.270631 (E_RNA) where: Base-Base interactions energy: -880.164 where: short stacking energy: -395.397 Base-Backbone interact. energy: -4.093 local terms energy: -513.013176 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -111.953 flat angles C4'-P-C4' energy: -124.118 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -88.799 Dist. restrs. and SS energy: 7.996 (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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1229.303139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.303139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.273961 (E_RNA) where: Base-Base interactions energy: -813.422 where: short stacking energy: -352.703 Base-Backbone interact. energy: 10.550 local terms energy: -443.401757 where: bonds (distance) C4'-P energy: -106.630 bonds (distance) P-C4' energy: -113.232 flat angles C4'-P-C4' energy: -101.517 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2449.468387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.468387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.496145 (E_RNA) where: Base-Base interactions energy: -1707.966 where: short stacking energy: -729.099 Base-Backbone interact. energy: -3.380 local terms energy: -740.150471 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -149.473 flat angles C4'-P-C4' energy: -152.526 flat angles P-C4'-P energy: -84.977 tors. eta vs tors. theta energy: -215.047 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2286.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.049732 (E_RNA) where: Base-Base interactions energy: -1544.761 where: short stacking energy: -691.359 Base-Backbone interact. energy: -1.568 local terms energy: -748.721508 where: bonds (distance) C4'-P energy: -125.564 bonds (distance) P-C4' energy: -139.836 flat angles C4'-P-C4' energy: -159.430 flat angles P-C4'-P energy: -103.554 tors. eta vs tors. theta energy: -220.338 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2164.193271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.193271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.172898 (E_RNA) where: Base-Base interactions energy: -1451.524 where: short stacking energy: -614.719 Base-Backbone interact. energy: -3.385 local terms energy: -711.263765 where: bonds (distance) C4'-P energy: -123.584 bonds (distance) P-C4' energy: -135.921 flat angles C4'-P-C4' energy: -151.030 flat angles P-C4'-P energy: -108.082 tors. eta vs tors. theta energy: -192.647 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2061.066228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.832726 (E_RNA) where: Base-Base interactions energy: -1402.313 where: short stacking energy: -605.983 Base-Backbone interact. energy: 4.321 local terms energy: -672.840382 where: bonds (distance) C4'-P energy: -132.055 bonds (distance) P-C4' energy: -122.245 flat angles C4'-P-C4' energy: -140.597 flat angles P-C4'-P energy: -92.045 tors. eta vs tors. theta energy: -185.898 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2031.902957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.902957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.177542 (E_RNA) where: Base-Base interactions energy: -1357.166 where: short stacking energy: -556.338 Base-Backbone interact. energy: -5.138 local terms energy: -671.872643 where: bonds (distance) C4'-P energy: -124.934 bonds (distance) P-C4' energy: -137.121 flat angles C4'-P-C4' energy: -149.060 flat angles P-C4'-P energy: -98.939 tors. eta vs tors. theta energy: -161.818 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1827.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.298183 (E_RNA) where: Base-Base interactions energy: -1227.117 where: short stacking energy: -537.411 Base-Backbone interact. energy: -3.916 local terms energy: -606.266024 where: bonds (distance) C4'-P energy: -110.868 bonds (distance) P-C4' energy: -123.893 flat angles C4'-P-C4' energy: -126.904 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -159.958 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1710.175809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.175809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.460984 (E_RNA) where: Base-Base interactions energy: -1119.489 where: short stacking energy: -494.542 Base-Backbone interact. energy: -4.293 local terms energy: -588.679457 where: bonds (distance) C4'-P energy: -104.348 bonds (distance) P-C4' energy: -120.951 flat angles C4'-P-C4' energy: -142.943 flat angles P-C4'-P energy: -84.917 tors. eta vs tors. theta energy: -135.521 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1423.163982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.163982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.020145 (E_RNA) where: Base-Base interactions energy: -922.624 where: short stacking energy: -385.706 Base-Backbone interact. energy: 0.819 local terms energy: -505.215422 where: bonds (distance) C4'-P energy: -111.923 bonds (distance) P-C4' energy: -106.639 flat angles C4'-P-C4' energy: -114.235 flat angles P-C4'-P energy: -76.184 tors. eta vs tors. theta energy: -96.235 Dist. restrs. and SS energy: 3.856 (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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1445.715986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.715986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.509802 (E_RNA) where: Base-Base interactions energy: -944.611 where: short stacking energy: -408.932 Base-Backbone interact. energy: 2.642 local terms energy: -506.540962 where: bonds (distance) C4'-P energy: -99.548 bonds (distance) P-C4' energy: -111.574 flat angles C4'-P-C4' energy: -119.158 flat angles P-C4'-P energy: -76.083 tors. eta vs tors. theta energy: -100.178 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1235.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.724122 (E_RNA) where: Base-Base interactions energy: -800.339 where: short stacking energy: -360.374 Base-Backbone interact. energy: 0.943 local terms energy: -449.327576 where: bonds (distance) C4'-P energy: -107.841 bonds (distance) P-C4' energy: -94.754 flat angles C4'-P-C4' energy: -113.216 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2441.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.200675 (E_RNA) where: Base-Base interactions energy: -1678.859 where: short stacking energy: -723.326 Base-Backbone interact. energy: -2.554 local terms energy: -763.787230 where: bonds (distance) C4'-P energy: -141.817 bonds (distance) P-C4' energy: -134.321 flat angles C4'-P-C4' energy: -150.647 flat angles P-C4'-P energy: -109.249 tors. eta vs tors. theta energy: -227.753 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2310.685657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.685657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.852737 (E_RNA) where: Base-Base interactions energy: -1569.960 where: short stacking energy: -649.322 Base-Backbone interact. energy: -6.717 local terms energy: -746.176267 where: bonds (distance) C4'-P energy: -141.203 bonds (distance) P-C4' energy: -146.609 flat angles C4'-P-C4' energy: -148.475 flat angles P-C4'-P energy: -103.837 tors. eta vs tors. theta energy: -206.053 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2212.414490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.414490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.122680 (E_RNA) where: Base-Base interactions energy: -1463.777 where: short stacking energy: -649.796 Base-Backbone interact. energy: -2.488 local terms energy: -748.857854 where: bonds (distance) C4'-P energy: -139.117 bonds (distance) P-C4' energy: -145.617 flat angles C4'-P-C4' energy: -154.551 flat angles P-C4'-P energy: -98.799 tors. eta vs tors. theta energy: -210.774 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2098.656069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.656069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.963435 (E_RNA) where: Base-Base interactions energy: -1455.879 where: short stacking energy: -613.237 Base-Backbone interact. energy: 0.395 local terms energy: -648.479496 where: bonds (distance) C4'-P energy: -119.383 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -143.414 flat angles P-C4'-P energy: -82.055 tors. eta vs tors. theta energy: -185.501 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1952.819714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.819714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.955365 (E_RNA) where: Base-Base interactions energy: -1324.730 where: short stacking energy: -556.816 Base-Backbone interact. energy: 5.079 local terms energy: -644.304208 where: bonds (distance) C4'-P energy: -139.256 bonds (distance) P-C4' energy: -116.001 flat angles C4'-P-C4' energy: -133.830 flat angles P-C4'-P energy: -100.400 tors. eta vs tors. theta energy: -154.817 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1797.634796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.634796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.822107 (E_RNA) where: Base-Base interactions energy: -1216.703 where: short stacking energy: -494.767 Base-Backbone interact. energy: -0.843 local terms energy: -587.276371 where: bonds (distance) C4'-P energy: -92.711 bonds (distance) P-C4' energy: -126.389 flat angles C4'-P-C4' energy: -138.280 flat angles P-C4'-P energy: -94.386 tors. eta vs tors. theta energy: -135.510 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1683.300437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.300437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.957155 (E_RNA) where: Base-Base interactions energy: -1129.491 where: short stacking energy: -482.385 Base-Backbone interact. energy: -0.075 local terms energy: -555.390608 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -115.884 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -77.349 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1513.816493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.816493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.504807 (E_RNA) where: Base-Base interactions energy: -993.489 where: short stacking energy: -429.496 Base-Backbone interact. energy: -0.914 local terms energy: -522.101760 where: bonds (distance) C4'-P energy: -115.035 bonds (distance) P-C4' energy: -123.328 flat angles C4'-P-C4' energy: -105.029 flat angles P-C4'-P energy: -76.667 tors. eta vs tors. theta energy: -102.043 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1499.223540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.223540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.778202 (E_RNA) where: Base-Base interactions energy: -981.521 where: short stacking energy: -432.912 Base-Backbone interact. energy: -1.769 local terms energy: -521.488363 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -95.276 flat angles C4'-P-C4' energy: -132.257 flat angles P-C4'-P energy: -75.701 tors. eta vs tors. theta energy: -117.929 Dist. restrs. and SS energy: 5.555 (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: 321 Temperature: 1.350000 Total energy: -1216.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.691086 (E_RNA) where: Base-Base interactions energy: -767.333 where: short stacking energy: -320.396 Base-Backbone interact. energy: 4.856 local terms energy: -470.214148 where: bonds (distance) C4'-P energy: -89.684 bonds (distance) P-C4' energy: -125.087 flat angles C4'-P-C4' energy: -114.742 flat angles P-C4'-P energy: -68.081 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2459.964633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.964633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.248706 (E_RNA) where: Base-Base interactions energy: -1699.521 where: short stacking energy: -732.536 Base-Backbone interact. energy: -3.008 local terms energy: -758.719617 where: bonds (distance) C4'-P energy: -131.906 bonds (distance) P-C4' energy: -138.030 flat angles C4'-P-C4' energy: -166.208 flat angles P-C4'-P energy: -96.441 tors. eta vs tors. theta energy: -226.134 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2300.598883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.598883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.978320 (E_RNA) where: Base-Base interactions energy: -1568.654 where: short stacking energy: -677.092 Base-Backbone interact. energy: 1.302 local terms energy: -742.625485 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -143.682 flat angles C4'-P-C4' energy: -158.830 flat angles P-C4'-P energy: -90.077 tors. eta vs tors. theta energy: -214.175 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2195.324104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.324104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.408428 (E_RNA) where: Base-Base interactions energy: -1475.797 where: short stacking energy: -636.275 Base-Backbone interact. energy: 1.761 local terms energy: -723.371899 where: bonds (distance) C4'-P energy: -146.505 bonds (distance) P-C4' energy: -120.912 flat angles C4'-P-C4' energy: -141.501 flat angles P-C4'-P energy: -105.454 tors. eta vs tors. theta energy: -209.000 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2107.220082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.220082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.198378 (E_RNA) where: Base-Base interactions energy: -1441.135 where: short stacking energy: -586.028 Base-Backbone interact. energy: -1.666 local terms energy: -672.397493 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -129.713 flat angles C4'-P-C4' energy: -146.892 flat angles P-C4'-P energy: -98.961 tors. eta vs tors. theta energy: -168.595 Dist. restrs. and SS energy: 7.978 (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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1937.674254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.674254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.833808 (E_RNA) where: Base-Base interactions energy: -1352.856 where: short stacking energy: -569.448 Base-Backbone interact. energy: -2.749 local terms energy: -592.228714 where: bonds (distance) C4'-P energy: -90.232 bonds (distance) P-C4' energy: -136.986 flat angles C4'-P-C4' energy: -135.549 flat angles P-C4'-P energy: -81.286 tors. eta vs tors. theta energy: -148.175 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1819.509660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.509660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.753951 (E_RNA) where: Base-Base interactions energy: -1255.634 where: short stacking energy: -561.861 Base-Backbone interact. energy: -0.340 local terms energy: -570.780127 where: bonds (distance) C4'-P energy: -101.148 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -131.490 flat angles P-C4'-P energy: -85.355 tors. eta vs tors. theta energy: -152.922 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1669.776964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.776964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.782956 (E_RNA) where: Base-Base interactions energy: -1081.744 where: short stacking energy: -478.580 Base-Backbone interact. energy: -3.702 local terms energy: -586.337808 where: bonds (distance) C4'-P energy: -108.121 bonds (distance) P-C4' energy: -135.209 flat angles C4'-P-C4' energy: -132.491 flat angles P-C4'-P energy: -71.439 tors. eta vs tors. theta energy: -139.079 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1473.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.416811 (E_RNA) where: Base-Base interactions energy: -968.544 where: short stacking energy: -416.839 Base-Backbone interact. energy: -1.689 local terms energy: -506.183231 where: bonds (distance) C4'-P energy: -116.084 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -105.643 Dist. restrs. and SS energy: 3.163 (S_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: 322 Temperature: 1.300000 Total energy: -1509.041859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.041859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.018523 (E_RNA) where: Base-Base interactions energy: -967.609 where: short stacking energy: -412.344 Base-Backbone interact. energy: 1.708 local terms energy: -547.117538 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -119.843 flat angles C4'-P-C4' energy: -132.154 flat angles P-C4'-P energy: -85.913 tors. eta vs tors. theta energy: -109.242 Dist. restrs. and SS energy: 3.977 (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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1217.142219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.142219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.767538 (E_RNA) where: Base-Base interactions energy: -765.416 where: short stacking energy: -312.335 Base-Backbone interact. energy: -2.484 local terms energy: -462.867313 where: bonds (distance) C4'-P energy: -106.462 bonds (distance) P-C4' energy: -114.860 flat angles C4'-P-C4' energy: -119.940 flat angles P-C4'-P energy: -64.837 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 13.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2439.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.536847 (E_RNA) where: Base-Base interactions energy: -1660.528 where: short stacking energy: -728.043 Base-Backbone interact. energy: -0.365 local terms energy: -780.643340 where: bonds (distance) C4'-P energy: -141.662 bonds (distance) P-C4' energy: -150.945 flat angles C4'-P-C4' energy: -158.064 flat angles P-C4'-P energy: -102.955 tors. eta vs tors. theta energy: -227.018 Dist. restrs. and SS energy: 2.480 (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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2325.466842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.466842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.150195 (E_RNA) where: Base-Base interactions energy: -1572.824 where: short stacking energy: -666.640 Base-Backbone interact. energy: -5.123 local terms energy: -756.203000 where: bonds (distance) C4'-P energy: -142.065 bonds (distance) P-C4' energy: -130.171 flat angles C4'-P-C4' energy: -163.825 flat angles P-C4'-P energy: -110.907 tors. eta vs tors. theta energy: -209.236 Dist. restrs. and SS energy: 8.683 (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: 323 Temperature: 1.000000 Total energy: -2195.462192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.462192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.662411 (E_RNA) where: Base-Base interactions energy: -1475.783 where: short stacking energy: -638.491 Base-Backbone interact. energy: -5.433 local terms energy: -716.446516 where: bonds (distance) C4'-P energy: -133.126 bonds (distance) P-C4' energy: -143.722 flat angles C4'-P-C4' energy: -152.477 flat angles P-C4'-P energy: -93.127 tors. eta vs tors. theta energy: -193.994 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2121.280350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.280350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.219817 (E_RNA) where: Base-Base interactions energy: -1447.028 where: short stacking energy: -586.587 Base-Backbone interact. energy: -5.677 local terms energy: -672.515017 where: bonds (distance) C4'-P energy: -112.511 bonds (distance) P-C4' energy: -132.411 flat angles C4'-P-C4' energy: -148.708 flat angles P-C4'-P energy: -105.300 tors. eta vs tors. theta energy: -173.586 Dist. restrs. and SS energy: 3.939 (S_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: -1942.529379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.529379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.231301 (E_RNA) where: Base-Base interactions energy: -1300.151 where: short stacking energy: -550.740 Base-Backbone interact. energy: -2.487 local terms energy: -647.592661 where: bonds (distance) C4'-P energy: -122.516 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -139.982 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -173.786 Dist. restrs. and SS energy: 7.702 (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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1852.171477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.171477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.387506 (E_RNA) where: Base-Base interactions energy: -1248.112 where: short stacking energy: -512.008 Base-Backbone interact. energy: -0.211 local terms energy: -610.064080 where: bonds (distance) C4'-P energy: -125.897 bonds (distance) P-C4' energy: -119.618 flat angles C4'-P-C4' energy: -132.756 flat angles P-C4'-P energy: -101.335 tors. eta vs tors. theta energy: -130.458 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1636.822708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.822708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.471756 (E_RNA) where: Base-Base interactions energy: -1096.207 where: short stacking energy: -477.730 Base-Backbone interact. energy: 0.285 local terms energy: -542.550217 where: bonds (distance) C4'-P energy: -105.499 bonds (distance) P-C4' energy: -108.590 flat angles C4'-P-C4' energy: -128.169 flat angles P-C4'-P energy: -73.725 tors. eta vs tors. theta energy: -126.568 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1463.528812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.528812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.063546 (E_RNA) where: Base-Base interactions energy: -959.236 where: short stacking energy: -394.857 Base-Backbone interact. energy: -2.494 local terms energy: -509.333238 where: bonds (distance) C4'-P energy: -117.724 bonds (distance) P-C4' energy: -127.712 flat angles C4'-P-C4' energy: -106.354 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -112.404 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1493.166001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.166001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.432491 (E_RNA) where: Base-Base interactions energy: -976.899 where: short stacking energy: -424.165 Base-Backbone interact. energy: 0.115 local terms energy: -518.648387 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -108.272 flat angles C4'-P-C4' energy: -118.810 flat angles P-C4'-P energy: -76.378 tors. eta vs tors. theta energy: -109.447 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1278.642224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.642224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.629777 (E_RNA) where: Base-Base interactions energy: -828.898 where: short stacking energy: -315.213 Base-Backbone interact. energy: -2.318 local terms energy: -461.413692 where: bonds (distance) C4'-P energy: -97.325 bonds (distance) P-C4' energy: -103.245 flat angles C4'-P-C4' energy: -137.873 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2430.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.561942 (E_RNA) where: Base-Base interactions energy: -1648.518 where: short stacking energy: -712.741 Base-Backbone interact. energy: -1.561 local terms energy: -781.482394 where: bonds (distance) C4'-P energy: -142.469 bonds (distance) P-C4' energy: -146.234 flat angles C4'-P-C4' energy: -158.391 flat angles P-C4'-P energy: -108.791 tors. eta vs tors. theta energy: -225.597 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2334.792387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.792387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.090280 (E_RNA) where: Base-Base interactions energy: -1613.424 where: short stacking energy: -687.160 Base-Backbone interact. energy: 3.165 local terms energy: -732.831078 where: bonds (distance) C4'-P energy: -129.659 bonds (distance) P-C4' energy: -135.358 flat angles C4'-P-C4' energy: -149.784 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -220.104 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2202.605889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.605889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.252680 (E_RNA) where: Base-Base interactions energy: -1478.619 where: short stacking energy: -643.522 Base-Backbone interact. energy: 3.253 local terms energy: -731.886599 where: bonds (distance) C4'-P energy: -142.451 bonds (distance) P-C4' energy: -138.629 flat angles C4'-P-C4' energy: -151.977 flat angles P-C4'-P energy: -106.860 tors. eta vs tors. theta energy: -191.970 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2101.400021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.400021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.291104 (E_RNA) where: Base-Base interactions energy: -1444.241 where: short stacking energy: -592.514 Base-Backbone interact. energy: -1.673 local terms energy: -657.377610 where: bonds (distance) C4'-P energy: -109.421 bonds (distance) P-C4' energy: -140.819 flat angles C4'-P-C4' energy: -138.617 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -173.474 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1980.362549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.362549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.615668 (E_RNA) where: Base-Base interactions energy: -1333.499 where: short stacking energy: -559.505 Base-Backbone interact. energy: -2.204 local terms energy: -654.912669 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -149.100 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -175.853 Dist. restrs. and SS energy: 10.253 (S_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: -1822.092589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.465574 (E_RNA) where: Base-Base interactions energy: -1239.206 where: short stacking energy: -520.321 Base-Backbone interact. energy: -0.033 local terms energy: -594.226562 where: bonds (distance) C4'-P energy: -126.292 bonds (distance) P-C4' energy: -123.601 flat angles C4'-P-C4' energy: -121.025 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -147.349 Dist. restrs. and SS energy: 11.373 (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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1649.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.437791 (E_RNA) where: Base-Base interactions energy: -1063.815 where: short stacking energy: -451.964 Base-Backbone interact. energy: 1.039 local terms energy: -588.662118 where: bonds (distance) C4'-P energy: -139.901 bonds (distance) P-C4' energy: -92.863 flat angles C4'-P-C4' energy: -142.028 flat angles P-C4'-P energy: -84.702 tors. eta vs tors. theta energy: -129.168 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1528.072267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.072267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.347322 (E_RNA) where: Base-Base interactions energy: -1000.472 where: short stacking energy: -428.262 Base-Backbone interact. energy: -3.187 local terms energy: -527.687823 where: bonds (distance) C4'-P energy: -103.215 bonds (distance) P-C4' energy: -113.431 flat angles C4'-P-C4' energy: -116.005 flat angles P-C4'-P energy: -92.842 tors. eta vs tors. theta energy: -102.196 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1450.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.910599 (E_RNA) where: Base-Base interactions energy: -926.621 where: short stacking energy: -395.928 Base-Backbone interact. energy: -0.498 local terms energy: -525.791210 where: bonds (distance) C4'-P energy: -112.071 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -123.670 flat angles P-C4'-P energy: -69.801 tors. eta vs tors. theta energy: -104.202 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1265.249098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.249098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.575344 (E_RNA) where: Base-Base interactions energy: -836.959 where: short stacking energy: -355.557 Base-Backbone interact. energy: 1.061 local terms energy: -449.677515 where: bonds (distance) C4'-P energy: -107.380 bonds (distance) P-C4' energy: -107.870 flat angles C4'-P-C4' energy: -100.116 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 20.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2425.417795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.417795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.260447 (E_RNA) where: Base-Base interactions energy: -1684.975 where: short stacking energy: -699.818 Base-Backbone interact. energy: -0.012 local terms energy: -742.273791 where: bonds (distance) C4'-P energy: -138.380 bonds (distance) P-C4' energy: -128.638 flat angles C4'-P-C4' energy: -150.069 flat angles P-C4'-P energy: -111.016 tors. eta vs tors. theta energy: -214.170 Dist. restrs. and SS energy: 1.843 (S_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: 325 Temperature: 0.950000 Total energy: -2339.801517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.801517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.248182 (E_RNA) where: Base-Base interactions energy: -1579.659 where: short stacking energy: -668.613 Base-Backbone interact. energy: -4.452 local terms energy: -763.137649 where: bonds (distance) C4'-P energy: -137.874 bonds (distance) P-C4' energy: -140.808 flat angles C4'-P-C4' energy: -162.981 flat angles P-C4'-P energy: -103.429 tors. eta vs tors. theta energy: -218.045 Dist. restrs. and SS energy: 7.447 (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: 325 Temperature: 1.000000 Total energy: -2216.478054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.478054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.200335 (E_RNA) where: Base-Base interactions energy: -1487.197 where: short stacking energy: -653.137 Base-Backbone interact. energy: -0.798 local terms energy: -731.204924 where: bonds (distance) C4'-P energy: -133.935 bonds (distance) P-C4' energy: -134.870 flat angles C4'-P-C4' energy: -158.958 flat angles P-C4'-P energy: -103.123 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2103.311213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.311213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.280632 (E_RNA) where: Base-Base interactions energy: -1446.851 where: short stacking energy: -586.038 Base-Backbone interact. energy: -1.444 local terms energy: -656.986559 where: bonds (distance) C4'-P energy: -129.367 bonds (distance) P-C4' energy: -125.739 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -177.907 Dist. restrs. and SS energy: 1.969 (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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1974.447482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.447482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.242415 (E_RNA) where: Base-Base interactions energy: -1358.874 where: short stacking energy: -576.929 Base-Backbone interact. energy: 5.696 local terms energy: -625.064855 where: bonds (distance) C4'-P energy: -111.683 bonds (distance) P-C4' energy: -124.096 flat angles C4'-P-C4' energy: -144.006 flat angles P-C4'-P energy: -76.538 tors. eta vs tors. theta energy: -168.742 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1803.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.939393 (E_RNA) where: Base-Base interactions energy: -1218.382 where: short stacking energy: -501.769 Base-Backbone interact. energy: -1.659 local terms energy: -591.898140 where: bonds (distance) C4'-P energy: -114.899 bonds (distance) P-C4' energy: -112.332 flat angles C4'-P-C4' energy: -139.475 flat angles P-C4'-P energy: -90.065 tors. eta vs tors. theta energy: -135.127 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1614.713276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.713276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.345155 (E_RNA) where: Base-Base interactions energy: -1075.860 where: short stacking energy: -463.670 Base-Backbone interact. energy: -1.520 local terms energy: -539.965526 where: bonds (distance) C4'-P energy: -101.450 bonds (distance) P-C4' energy: -117.128 flat angles C4'-P-C4' energy: -122.790 flat angles P-C4'-P energy: -91.299 tors. eta vs tors. theta energy: -107.299 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1510.535204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.300563 (E_RNA) where: Base-Base interactions energy: -1013.791 where: short stacking energy: -448.067 Base-Backbone interact. energy: 0.129 local terms energy: -508.638417 where: bonds (distance) C4'-P energy: -101.219 bonds (distance) P-C4' energy: -103.664 flat angles C4'-P-C4' energy: -130.053 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -119.235 Dist. restrs. and SS energy: 11.765 (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: 325 Temperature: 1.300000 Total energy: -1486.767572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.767572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.822547 (E_RNA) where: Base-Base interactions energy: -993.961 where: short stacking energy: -404.689 Base-Backbone interact. energy: -1.747 local terms energy: -494.115378 where: bonds (distance) C4'-P energy: -103.254 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -127.935 flat angles P-C4'-P energy: -69.022 tors. eta vs tors. theta energy: -88.683 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1256.882710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.882710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.877655 (E_RNA) where: Base-Base interactions energy: -819.720 where: short stacking energy: -355.569 Base-Backbone interact. energy: 0.786 local terms energy: -450.943415 where: bonds (distance) C4'-P energy: -83.826 bonds (distance) P-C4' energy: -134.212 flat angles C4'-P-C4' energy: -100.325 flat angles P-C4'-P energy: -65.733 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 12.995 (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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2434.603655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.516985 (E_RNA) where: Base-Base interactions energy: -1670.997 where: short stacking energy: -702.783 Base-Backbone interact. energy: 0.950 local terms energy: -765.469861 where: bonds (distance) C4'-P energy: -129.929 bonds (distance) P-C4' energy: -147.300 flat angles C4'-P-C4' energy: -163.577 flat angles P-C4'-P energy: -114.718 tors. eta vs tors. theta energy: -209.946 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2318.308677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.308677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.918228 (E_RNA) where: Base-Base interactions energy: -1562.084 where: short stacking energy: -657.383 Base-Backbone interact. energy: -5.364 local terms energy: -760.469919 where: bonds (distance) C4'-P energy: -144.866 bonds (distance) P-C4' energy: -134.628 flat angles C4'-P-C4' energy: -155.125 flat angles P-C4'-P energy: -119.985 tors. eta vs tors. theta energy: -205.867 Dist. restrs. and SS energy: 9.610 (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: 326 Temperature: 1.000000 Total energy: -2195.592083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.592083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.004911 (E_RNA) where: Base-Base interactions energy: -1472.664 where: short stacking energy: -644.589 Base-Backbone interact. energy: -0.802 local terms energy: -724.538588 where: bonds (distance) C4'-P energy: -128.860 bonds (distance) P-C4' energy: -142.917 flat angles C4'-P-C4' energy: -155.024 flat angles P-C4'-P energy: -97.262 tors. eta vs tors. theta energy: -200.475 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2085.522092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.522092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.810218 (E_RNA) where: Base-Base interactions energy: -1404.332 where: short stacking energy: -578.168 Base-Backbone interact. energy: -0.507 local terms energy: -684.972057 where: bonds (distance) C4'-P energy: -127.940 bonds (distance) P-C4' energy: -140.515 flat angles C4'-P-C4' energy: -148.096 flat angles P-C4'-P energy: -91.958 tors. eta vs tors. theta energy: -176.462 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2034.986199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.686572 (E_RNA) where: Base-Base interactions energy: -1367.683 where: short stacking energy: -578.449 Base-Backbone interact. energy: 4.712 local terms energy: -676.715786 where: bonds (distance) C4'-P energy: -130.136 bonds (distance) P-C4' energy: -125.191 flat angles C4'-P-C4' energy: -151.722 flat angles P-C4'-P energy: -98.240 tors. eta vs tors. theta energy: -171.426 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1863.237403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.237403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.365146 (E_RNA) where: Base-Base interactions energy: -1267.591 where: short stacking energy: -526.449 Base-Backbone interact. energy: -5.096 local terms energy: -595.678972 where: bonds (distance) C4'-P energy: -123.028 bonds (distance) P-C4' energy: -105.538 flat angles C4'-P-C4' energy: -133.156 flat angles P-C4'-P energy: -86.710 tors. eta vs tors. theta energy: -147.246 Dist. restrs. and SS energy: 5.128 (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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1666.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.822343 (E_RNA) where: Base-Base interactions energy: -1092.368 where: short stacking energy: -472.208 Base-Backbone interact. energy: 1.575 local terms energy: -578.028906 where: bonds (distance) C4'-P energy: -124.916 bonds (distance) P-C4' energy: -99.110 flat angles C4'-P-C4' energy: -149.085 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -125.966 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1499.029099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.029099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.591828 (E_RNA) where: Base-Base interactions energy: -971.088 where: short stacking energy: -396.129 Base-Backbone interact. energy: -2.860 local terms energy: -532.643661 where: bonds (distance) C4'-P energy: -114.910 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -115.604 flat angles P-C4'-P energy: -58.369 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1471.363029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.363029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.224092 (E_RNA) where: Base-Base interactions energy: -1005.888 where: short stacking energy: -408.034 Base-Backbone interact. energy: 14.163 local terms energy: -482.499729 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -122.945 flat angles C4'-P-C4' energy: -106.299 flat angles P-C4'-P energy: -75.680 tors. eta vs tors. theta energy: -92.395 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1277.692370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.692370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.057808 (E_RNA) where: Base-Base interactions energy: -777.842 where: short stacking energy: -365.002 Base-Backbone interact. energy: 1.189 local terms energy: -515.405626 where: bonds (distance) C4'-P energy: -104.337 bonds (distance) P-C4' energy: -126.097 flat angles C4'-P-C4' energy: -119.219 flat angles P-C4'-P energy: -84.845 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2465.118521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.118521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.610913 (E_RNA) where: Base-Base interactions energy: -1694.475 where: short stacking energy: -718.736 Base-Backbone interact. energy: -1.270 local terms energy: -770.866175 where: bonds (distance) C4'-P energy: -134.277 bonds (distance) P-C4' energy: -129.088 flat angles C4'-P-C4' energy: -170.458 flat angles P-C4'-P energy: -108.088 tors. eta vs tors. theta energy: -228.955 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2308.885274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.885274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.832831 (E_RNA) where: Base-Base interactions energy: -1578.554 where: short stacking energy: -667.413 Base-Backbone interact. energy: -1.403 local terms energy: -739.875512 where: bonds (distance) C4'-P energy: -128.505 bonds (distance) P-C4' energy: -142.428 flat angles C4'-P-C4' energy: -155.619 flat angles P-C4'-P energy: -107.325 tors. eta vs tors. theta energy: -205.999 Dist. restrs. and SS energy: 10.948 (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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2219.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.482338 (E_RNA) where: Base-Base interactions energy: -1500.869 where: short stacking energy: -644.218 Base-Backbone interact. energy: -2.667 local terms energy: -718.946591 where: bonds (distance) C4'-P energy: -124.194 bonds (distance) P-C4' energy: -146.069 flat angles C4'-P-C4' energy: -157.933 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -208.534 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2029.712059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.712059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.498050 (E_RNA) where: Base-Base interactions energy: -1357.820 where: short stacking energy: -577.410 Base-Backbone interact. energy: -3.500 local terms energy: -674.177635 where: bonds (distance) C4'-P energy: -139.507 bonds (distance) P-C4' energy: -123.573 flat angles C4'-P-C4' energy: -144.010 flat angles P-C4'-P energy: -103.786 tors. eta vs tors. theta energy: -163.301 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2054.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.868527 (E_RNA) where: Base-Base interactions energy: -1369.538 where: short stacking energy: -580.921 Base-Backbone interact. energy: 0.983 local terms energy: -689.313239 where: bonds (distance) C4'-P energy: -127.448 bonds (distance) P-C4' energy: -139.071 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -88.399 tors. eta vs tors. theta energy: -183.133 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1842.706298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.706298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.314212 (E_RNA) where: Base-Base interactions energy: -1213.411 where: short stacking energy: -507.337 Base-Backbone interact. energy: -4.427 local terms energy: -631.475859 where: bonds (distance) C4'-P energy: -136.416 bonds (distance) P-C4' energy: -109.309 flat angles C4'-P-C4' energy: -139.678 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -155.346 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1670.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.355808 (E_RNA) where: Base-Base interactions energy: -1134.838 where: short stacking energy: -481.847 Base-Backbone interact. energy: 5.880 local terms energy: -543.397571 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -122.922 flat angles C4'-P-C4' energy: -127.938 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1535.597731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.597731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.795705 (E_RNA) where: Base-Base interactions energy: -1011.525 where: short stacking energy: -440.503 Base-Backbone interact. energy: -1.329 local terms energy: -526.941671 where: bonds (distance) C4'-P energy: -105.961 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -103.647 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -131.322 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1444.846366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.846366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.055646 (E_RNA) where: Base-Base interactions energy: -961.489 where: short stacking energy: -392.575 Base-Backbone interact. energy: -2.031 local terms energy: -488.535054 where: bonds (distance) C4'-P energy: -88.418 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -128.041 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -94.849 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1271.362773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.362773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.452241 (E_RNA) where: Base-Base interactions energy: -843.508 where: short stacking energy: -369.647 Base-Backbone interact. energy: -1.638 local terms energy: -446.306823 where: bonds (distance) C4'-P energy: -77.037 bonds (distance) P-C4' energy: -126.814 flat angles C4'-P-C4' energy: -111.452 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -70.023 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2471.524379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.524379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.299099 (E_RNA) where: Base-Base interactions energy: -1673.815 where: short stacking energy: -714.781 Base-Backbone interact. energy: -3.364 local terms energy: -795.120027 where: bonds (distance) C4'-P energy: -144.082 bonds (distance) P-C4' energy: -148.995 flat angles C4'-P-C4' energy: -157.121 flat angles P-C4'-P energy: -114.993 tors. eta vs tors. theta energy: -229.929 Dist. restrs. and SS energy: 0.775 (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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2292.933317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.933317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.511236 (E_RNA) where: Base-Base interactions energy: -1569.933 where: short stacking energy: -653.557 Base-Backbone interact. energy: -1.237 local terms energy: -731.341192 where: bonds (distance) C4'-P energy: -138.776 bonds (distance) P-C4' energy: -126.548 flat angles C4'-P-C4' energy: -153.276 flat angles P-C4'-P energy: -114.002 tors. eta vs tors. theta energy: -198.739 Dist. restrs. and SS energy: 9.578 (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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2180.209756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.209756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.993378 (E_RNA) where: Base-Base interactions energy: -1474.672 where: short stacking energy: -637.666 Base-Backbone interact. energy: -1.058 local terms energy: -707.263663 where: bonds (distance) C4'-P energy: -141.174 bonds (distance) P-C4' energy: -113.550 flat angles C4'-P-C4' energy: -160.222 flat angles P-C4'-P energy: -101.669 tors. eta vs tors. theta energy: -190.648 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2002.209447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.209447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.169727 (E_RNA) where: Base-Base interactions energy: -1346.150 where: short stacking energy: -581.630 Base-Backbone interact. energy: -2.758 local terms energy: -660.261501 where: bonds (distance) C4'-P energy: -118.479 bonds (distance) P-C4' energy: -136.398 flat angles C4'-P-C4' energy: -150.569 flat angles P-C4'-P energy: -83.946 tors. eta vs tors. theta energy: -170.870 Dist. restrs. and SS energy: 6.960 (S_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: 328 Temperature: 1.100000 Total energy: -2028.739770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.739770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.609275 (E_RNA) where: Base-Base interactions energy: -1412.421 where: short stacking energy: -610.097 Base-Backbone interact. energy: -2.439 local terms energy: -615.749187 where: bonds (distance) C4'-P energy: -115.167 bonds (distance) P-C4' energy: -121.442 flat angles C4'-P-C4' energy: -116.438 flat angles P-C4'-P energy: -86.333 tors. eta vs tors. theta energy: -176.369 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1855.422845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.422845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.768011 (E_RNA) where: Base-Base interactions energy: -1239.788 where: short stacking energy: -515.443 Base-Backbone interact. energy: -2.828 local terms energy: -618.151605 where: bonds (distance) C4'-P energy: -130.171 bonds (distance) P-C4' energy: -125.342 flat angles C4'-P-C4' energy: -139.697 flat angles P-C4'-P energy: -77.467 tors. eta vs tors. theta energy: -145.474 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1686.475441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.475441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.080660 (E_RNA) where: Base-Base interactions energy: -1091.007 where: short stacking energy: -456.974 Base-Backbone interact. energy: 0.088 local terms energy: -599.162323 where: bonds (distance) C4'-P energy: -126.699 bonds (distance) P-C4' energy: -127.903 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -90.535 tors. eta vs tors. theta energy: -120.861 Dist. restrs. and SS energy: 3.605 (S_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: 328 Temperature: 1.250000 Total energy: -1504.168165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.168165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.964616 (E_RNA) where: Base-Base interactions energy: -984.253 where: short stacking energy: -426.958 Base-Backbone interact. energy: -2.136 local terms energy: -525.576141 where: bonds (distance) C4'-P energy: -105.703 bonds (distance) P-C4' energy: -112.721 flat angles C4'-P-C4' energy: -126.084 flat angles P-C4'-P energy: -75.068 tors. eta vs tors. theta energy: -105.999 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1427.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.999653 (E_RNA) where: Base-Base interactions energy: -978.620 where: short stacking energy: -412.578 Base-Backbone interact. energy: -4.437 local terms energy: -460.942383 where: bonds (distance) C4'-P energy: -98.199 bonds (distance) P-C4' energy: -116.026 flat angles C4'-P-C4' energy: -117.143 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 16.757 (S_DIST_RNA) chem. 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: -1350.044017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.044017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.054888 (E_RNA) where: Base-Base interactions energy: -873.327 where: short stacking energy: -354.650 Base-Backbone interact. energy: 0.090 local terms energy: -481.818059 where: bonds (distance) C4'-P energy: -92.748 bonds (distance) P-C4' energy: -101.657 flat angles C4'-P-C4' energy: -121.910 flat angles P-C4'-P energy: -72.394 tors. eta vs tors. theta energy: -93.109 Dist. restrs. and SS energy: 5.011 (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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2447.225955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.225955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.566187 (E_RNA) where: Base-Base interactions energy: -1682.782 where: short stacking energy: -723.150 Base-Backbone interact. energy: -0.272 local terms energy: -765.511910 where: bonds (distance) C4'-P energy: -133.464 bonds (distance) P-C4' energy: -145.243 flat angles C4'-P-C4' energy: -157.743 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -221.431 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2306.770317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.770317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.397076 (E_RNA) where: Base-Base interactions energy: -1561.263 where: short stacking energy: -682.616 Base-Backbone interact. energy: -2.544 local terms energy: -753.589690 where: bonds (distance) C4'-P energy: -142.157 bonds (distance) P-C4' energy: -144.070 flat angles C4'-P-C4' energy: -153.051 flat angles P-C4'-P energy: -96.497 tors. eta vs tors. theta energy: -217.814 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2207.219869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.219869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.885943 (E_RNA) where: Base-Base interactions energy: -1515.163 where: short stacking energy: -654.018 Base-Backbone interact. energy: -2.505 local terms energy: -691.218203 where: bonds (distance) C4'-P energy: -129.733 bonds (distance) P-C4' energy: -130.576 flat angles C4'-P-C4' energy: -152.219 flat angles P-C4'-P energy: -96.581 tors. eta vs tors. theta energy: -182.109 Dist. restrs. and SS energy: 1.666 (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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2162.012927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.012927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.329942 (E_RNA) where: Base-Base interactions energy: -1493.927 where: short stacking energy: -624.280 Base-Backbone interact. energy: -4.365 local terms energy: -666.037241 where: bonds (distance) C4'-P energy: -114.582 bonds (distance) P-C4' energy: -128.562 flat angles C4'-P-C4' energy: -145.650 flat angles P-C4'-P energy: -96.555 tors. eta vs tors. theta energy: -180.688 Dist. restrs. and SS energy: 2.317 (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: 329 Temperature: 1.100000 Total energy: -1949.856690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.856690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.128460 (E_RNA) where: Base-Base interactions energy: -1296.393 where: short stacking energy: -547.049 Base-Backbone interact. energy: 0.945 local terms energy: -660.680448 where: bonds (distance) C4'-P energy: -122.477 bonds (distance) P-C4' energy: -133.649 flat angles C4'-P-C4' energy: -143.997 flat angles P-C4'-P energy: -99.665 tors. eta vs tors. theta energy: -160.892 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1823.350799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.350799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.036180 (E_RNA) where: Base-Base interactions energy: -1201.605 where: short stacking energy: -510.328 Base-Backbone interact. energy: -2.173 local terms energy: -626.258019 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -125.529 flat angles C4'-P-C4' energy: -131.836 flat angles P-C4'-P energy: -93.613 tors. eta vs tors. theta energy: -151.607 Dist. restrs. and SS energy: 6.685 (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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1689.453826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.453826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.082998 (E_RNA) where: Base-Base interactions energy: -1112.357 where: short stacking energy: -465.748 Base-Backbone interact. energy: 0.457 local terms energy: -582.182603 where: bonds (distance) C4'-P energy: -118.029 bonds (distance) P-C4' energy: -125.891 flat angles C4'-P-C4' energy: -123.160 flat angles P-C4'-P energy: -84.290 tors. eta vs tors. theta energy: -130.813 Dist. restrs. and SS energy: 4.629 (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: 329 Temperature: 1.250000 Total energy: -1484.765957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.765957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.585495 (E_RNA) where: Base-Base interactions energy: -971.653 where: short stacking energy: -412.576 Base-Backbone interact. energy: 4.543 local terms energy: -521.475712 where: bonds (distance) C4'-P energy: -120.563 bonds (distance) P-C4' energy: -105.033 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -107.434 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1411.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.423045 (E_RNA) where: Base-Base interactions energy: -930.361 where: short stacking energy: -396.068 Base-Backbone interact. energy: 3.564 local terms energy: -490.625890 where: bonds (distance) C4'-P energy: -103.914 bonds (distance) P-C4' energy: -106.285 flat angles C4'-P-C4' energy: -116.756 flat angles P-C4'-P energy: -68.158 tors. eta vs tors. theta energy: -95.514 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. 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: -1327.783303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.783303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.449754 (E_RNA) where: Base-Base interactions energy: -885.477 where: short stacking energy: -376.012 Base-Backbone interact. energy: -2.736 local terms energy: -456.236516 where: bonds (distance) C4'-P energy: -95.194 bonds (distance) P-C4' energy: -118.316 flat angles C4'-P-C4' energy: -118.167 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2467.283642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.283642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.035355 (E_RNA) where: Base-Base interactions energy: -1672.402 where: short stacking energy: -717.043 Base-Backbone interact. energy: 0.827 local terms energy: -796.460640 where: bonds (distance) C4'-P energy: -154.220 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -167.233 flat angles P-C4'-P energy: -115.593 tors. eta vs tors. theta energy: -227.132 Dist. restrs. and SS energy: 0.752 (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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2328.948455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.948455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.951388 (E_RNA) where: Base-Base interactions energy: -1569.621 where: short stacking energy: -666.288 Base-Backbone interact. energy: -5.703 local terms energy: -762.627008 where: bonds (distance) C4'-P energy: -140.162 bonds (distance) P-C4' energy: -147.846 flat angles C4'-P-C4' energy: -158.463 flat angles P-C4'-P energy: -110.897 tors. eta vs tors. theta energy: -205.259 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2188.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.168546 (E_RNA) where: Base-Base interactions energy: -1488.530 where: short stacking energy: -638.024 Base-Backbone interact. energy: -2.019 local terms energy: -699.618790 where: bonds (distance) C4'-P energy: -116.919 bonds (distance) P-C4' energy: -142.583 flat angles C4'-P-C4' energy: -151.657 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -194.204 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2122.264972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.264972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.234668 (E_RNA) where: Base-Base interactions energy: -1440.427 where: short stacking energy: -601.765 Base-Backbone interact. energy: -2.014 local terms energy: -680.793998 where: bonds (distance) C4'-P energy: -126.648 bonds (distance) P-C4' energy: -128.104 flat angles C4'-P-C4' energy: -145.173 flat angles P-C4'-P energy: -96.044 tors. eta vs tors. theta energy: -184.826 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1901.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.194574 (E_RNA) where: Base-Base interactions energy: -1304.910 where: short stacking energy: -555.390 Base-Backbone interact. energy: -3.597 local terms energy: -598.687536 where: bonds (distance) C4'-P energy: -123.803 bonds (distance) P-C4' energy: -100.926 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -75.105 tors. eta vs tors. theta energy: -159.109 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1917.052761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.671362 (E_RNA) where: Base-Base interactions energy: -1310.350 where: short stacking energy: -562.347 Base-Backbone interact. energy: -5.626 local terms energy: -602.694601 where: bonds (distance) C4'-P energy: -110.559 bonds (distance) P-C4' energy: -109.228 flat angles C4'-P-C4' energy: -130.550 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -161.162 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1633.721596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.721596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.796101 (E_RNA) where: Base-Base interactions energy: -1064.992 where: short stacking energy: -458.732 Base-Backbone interact. energy: 3.788 local terms energy: -576.592195 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -113.014 flat angles C4'-P-C4' energy: -129.960 flat angles P-C4'-P energy: -90.897 tors. eta vs tors. theta energy: -133.177 Dist. restrs. and SS energy: 4.075 (S_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: 330 Temperature: 1.250000 Total energy: -1455.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.565901 (E_RNA) where: Base-Base interactions energy: -958.845 where: short stacking energy: -408.414 Base-Backbone interact. energy: -1.151 local terms energy: -498.569784 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -122.883 flat angles C4'-P-C4' energy: -107.422 flat angles P-C4'-P energy: -75.940 tors. eta vs tors. theta energy: -86.257 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1371.892358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.406886 (E_RNA) where: Base-Base interactions energy: -876.374 where: short stacking energy: -377.591 Base-Backbone interact. energy: -1.075 local terms energy: -505.958749 where: bonds (distance) C4'-P energy: -137.214 bonds (distance) P-C4' energy: -108.145 flat angles C4'-P-C4' energy: -117.343 flat angles P-C4'-P energy: -66.139 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1304.565727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.565727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.805869 (E_RNA) where: Base-Base interactions energy: -831.005 where: short stacking energy: -343.441 Base-Backbone interact. energy: -1.739 local terms energy: -485.062468 where: bonds (distance) C4'-P energy: -117.995 bonds (distance) P-C4' energy: -113.824 flat angles C4'-P-C4' energy: -109.150 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2450.668504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.668504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.040953 (E_RNA) where: Base-Base interactions energy: -1672.325 where: short stacking energy: -700.486 Base-Backbone interact. energy: -4.070 local terms energy: -776.645866 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -149.773 flat angles C4'-P-C4' energy: -160.356 flat angles P-C4'-P energy: -107.625 tors. eta vs tors. theta energy: -224.801 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2292.416248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.416248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.198700 (E_RNA) where: Base-Base interactions energy: -1549.666 where: short stacking energy: -645.885 Base-Backbone interact. energy: -3.050 local terms energy: -749.482691 where: bonds (distance) C4'-P energy: -152.354 bonds (distance) P-C4' energy: -139.052 flat angles C4'-P-C4' energy: -156.639 flat angles P-C4'-P energy: -104.022 tors. eta vs tors. theta energy: -197.415 Dist. restrs. and SS energy: 9.782 (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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2226.632833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.632833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.178592 (E_RNA) where: Base-Base interactions energy: -1492.626 where: short stacking energy: -665.661 Base-Backbone interact. energy: -2.375 local terms energy: -733.177723 where: bonds (distance) C4'-P energy: -117.180 bonds (distance) P-C4' energy: -133.791 flat angles C4'-P-C4' energy: -153.488 flat angles P-C4'-P energy: -122.907 tors. eta vs tors. theta energy: -205.812 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2115.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.882604 (E_RNA) where: Base-Base interactions energy: -1438.558 where: short stacking energy: -595.157 Base-Backbone interact. energy: -3.911 local terms energy: -674.413739 where: bonds (distance) C4'-P energy: -128.558 bonds (distance) P-C4' energy: -129.759 flat angles C4'-P-C4' energy: -146.174 flat angles P-C4'-P energy: -85.898 tors. eta vs tors. theta energy: -184.025 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1954.128856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.128856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.121500 (E_RNA) where: Base-Base interactions energy: -1310.135 where: short stacking energy: -550.774 Base-Backbone interact. energy: 3.385 local terms energy: -655.372066 where: bonds (distance) C4'-P energy: -125.196 bonds (distance) P-C4' energy: -129.870 flat angles C4'-P-C4' energy: -142.067 flat angles P-C4'-P energy: -93.652 tors. eta vs tors. theta energy: -164.587 Dist. restrs. and SS energy: 7.993 (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: 331 Temperature: 1.150000 Total energy: -1928.427033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.427033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.623579 (E_RNA) where: Base-Base interactions energy: -1297.916 where: short stacking energy: -552.839 Base-Backbone interact. energy: -2.082 local terms energy: -630.625584 where: bonds (distance) C4'-P energy: -116.385 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -126.060 flat angles P-C4'-P energy: -83.299 tors. eta vs tors. theta energy: -173.146 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1700.537045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.062454 (E_RNA) where: Base-Base interactions energy: -1136.527 where: short stacking energy: -482.545 Base-Backbone interact. energy: -2.840 local terms energy: -564.695494 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -122.125 flat angles C4'-P-C4' energy: -137.396 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -128.442 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1402.156150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.156150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.191979 (E_RNA) where: Base-Base interactions energy: -921.367 where: short stacking energy: -379.545 Base-Backbone interact. energy: -2.971 local terms energy: -487.853918 where: bonds (distance) C4'-P energy: -106.269 bonds (distance) P-C4' energy: -95.658 flat angles C4'-P-C4' energy: -119.529 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1447.543442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.046209 (E_RNA) where: Base-Base interactions energy: -940.011 where: short stacking energy: -421.273 Base-Backbone interact. energy: 0.490 local terms energy: -520.525222 where: bonds (distance) C4'-P energy: -95.510 bonds (distance) P-C4' energy: -116.833 flat angles C4'-P-C4' energy: -119.980 flat angles P-C4'-P energy: -81.708 tors. eta vs tors. theta energy: -106.495 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1300.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.547454 (E_RNA) where: Base-Base interactions energy: -812.820 where: short stacking energy: -339.718 Base-Backbone interact. energy: 1.605 local terms energy: -495.332372 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -90.050 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -86.243 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2443.403788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.403788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.927205 (E_RNA) where: Base-Base interactions energy: -1693.739 where: short stacking energy: -743.324 Base-Backbone interact. energy: -2.100 local terms energy: -749.088616 where: bonds (distance) C4'-P energy: -134.161 bonds (distance) P-C4' energy: -133.322 flat angles C4'-P-C4' energy: -160.014 flat angles P-C4'-P energy: -94.018 tors. eta vs tors. theta energy: -227.574 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2308.862906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.862906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.319667 (E_RNA) where: Base-Base interactions energy: -1571.287 where: short stacking energy: -668.333 Base-Backbone interact. energy: -4.574 local terms energy: -743.458911 where: bonds (distance) C4'-P energy: -124.217 bonds (distance) P-C4' energy: -145.061 flat angles C4'-P-C4' energy: -150.901 flat angles P-C4'-P energy: -93.040 tors. eta vs tors. theta energy: -230.241 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2213.174305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.174305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.093993 (E_RNA) where: Base-Base interactions energy: -1501.477 where: short stacking energy: -676.133 Base-Backbone interact. energy: 0.848 local terms energy: -714.464452 where: bonds (distance) C4'-P energy: -122.693 bonds (distance) P-C4' energy: -138.427 flat angles C4'-P-C4' energy: -154.801 flat angles P-C4'-P energy: -95.735 tors. eta vs tors. theta energy: -202.808 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2131.264118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.264118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.614279 (E_RNA) where: Base-Base interactions energy: -1442.915 where: short stacking energy: -597.626 Base-Backbone interact. energy: -1.906 local terms energy: -687.792816 where: bonds (distance) C4'-P energy: -129.917 bonds (distance) P-C4' energy: -136.488 flat angles C4'-P-C4' energy: -152.703 flat angles P-C4'-P energy: -93.667 tors. eta vs tors. theta energy: -175.018 Dist. restrs. and SS energy: 1.350 (S_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: -1981.412163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.522700 (E_RNA) where: Base-Base interactions energy: -1331.849 where: short stacking energy: -554.278 Base-Backbone interact. energy: -1.479 local terms energy: -650.194416 where: bonds (distance) C4'-P energy: -112.973 bonds (distance) P-C4' energy: -132.553 flat angles C4'-P-C4' energy: -142.107 flat angles P-C4'-P energy: -86.400 tors. eta vs tors. theta energy: -176.161 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1879.373812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.373812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.284247 (E_RNA) where: Base-Base interactions energy: -1253.239 where: short stacking energy: -538.449 Base-Backbone interact. energy: 3.962 local terms energy: -637.007005 where: bonds (distance) C4'-P energy: -127.490 bonds (distance) P-C4' energy: -118.536 flat angles C4'-P-C4' energy: -124.216 flat angles P-C4'-P energy: -100.383 tors. eta vs tors. theta energy: -166.382 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1697.296899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.296899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.862029 (E_RNA) where: Base-Base interactions energy: -1149.967 where: short stacking energy: -497.321 Base-Backbone interact. energy: -3.381 local terms energy: -545.514423 where: bonds (distance) C4'-P energy: -105.911 bonds (distance) P-C4' energy: -118.608 flat angles C4'-P-C4' energy: -102.114 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -139.698 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1450.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.676245 (E_RNA) where: Base-Base interactions energy: -942.781 where: short stacking energy: -385.781 Base-Backbone interact. energy: -3.724 local terms energy: -509.171105 where: bonds (distance) C4'-P energy: -116.235 bonds (distance) P-C4' energy: -131.915 flat angles C4'-P-C4' energy: -96.230 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -91.472 Dist. restrs. and SS energy: 5.298 (S_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: 332 Temperature: 1.300000 Total energy: -1469.883524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.883524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.566457 (E_RNA) where: Base-Base interactions energy: -985.925 where: short stacking energy: -394.938 Base-Backbone interact. energy: -0.353 local terms energy: -485.288568 where: bonds (distance) C4'-P energy: -98.188 bonds (distance) P-C4' energy: -106.714 flat angles C4'-P-C4' energy: -107.206 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -94.411 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1305.491742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.491742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.891289 (E_RNA) where: Base-Base interactions energy: -858.043 where: short stacking energy: -325.223 Base-Backbone interact. energy: -3.364 local terms energy: -448.484095 where: bonds (distance) C4'-P energy: -99.635 bonds (distance) P-C4' energy: -87.511 flat angles C4'-P-C4' energy: -100.873 flat angles P-C4'-P energy: -71.838 tors. eta vs tors. theta energy: -88.628 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2426.244207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.244207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.596655 (E_RNA) where: Base-Base interactions energy: -1622.921 where: short stacking energy: -696.181 Base-Backbone interact. energy: -1.743 local terms energy: -802.932166 where: bonds (distance) C4'-P energy: -155.076 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -160.138 flat angles P-C4'-P energy: -114.391 tors. eta vs tors. theta energy: -225.926 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2330.633154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.633154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.654150 (E_RNA) where: Base-Base interactions energy: -1599.979 where: short stacking energy: -689.582 Base-Backbone interact. energy: -5.865 local terms energy: -733.810745 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -144.569 flat angles C4'-P-C4' energy: -159.083 flat angles P-C4'-P energy: -94.221 tors. eta vs tors. theta energy: -216.287 Dist. restrs. and SS energy: 9.021 (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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2194.217583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.217583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.630754 (E_RNA) where: Base-Base interactions energy: -1518.313 where: short stacking energy: -657.565 Base-Backbone interact. energy: -4.590 local terms energy: -672.727943 where: bonds (distance) C4'-P energy: -112.878 bonds (distance) P-C4' energy: -128.598 flat angles C4'-P-C4' energy: -146.491 flat angles P-C4'-P energy: -88.359 tors. eta vs tors. theta energy: -196.403 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2111.683303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.683303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.911746 (E_RNA) where: Base-Base interactions energy: -1449.611 where: short stacking energy: -583.821 Base-Backbone interact. energy: -3.959 local terms energy: -660.341949 where: bonds (distance) C4'-P energy: -117.771 bonds (distance) P-C4' energy: -130.465 flat angles C4'-P-C4' energy: -149.100 flat angles P-C4'-P energy: -90.658 tors. eta vs tors. theta energy: -172.349 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2026.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.047306 (E_RNA) where: Base-Base interactions energy: -1361.634 where: short stacking energy: -603.071 Base-Backbone interact. energy: -2.971 local terms energy: -669.442264 where: bonds (distance) C4'-P energy: -132.035 bonds (distance) P-C4' energy: -110.953 flat angles C4'-P-C4' energy: -139.516 flat angles P-C4'-P energy: -105.876 tors. eta vs tors. theta energy: -181.062 Dist. restrs. and SS energy: 7.363 (S_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: -1880.584526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.584526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.081195 (E_RNA) where: Base-Base interactions energy: -1261.580 where: short stacking energy: -548.441 Base-Backbone interact. energy: -3.477 local terms energy: -622.024551 where: bonds (distance) C4'-P energy: -111.114 bonds (distance) P-C4' energy: -125.818 flat angles C4'-P-C4' energy: -137.260 flat angles P-C4'-P energy: -83.386 tors. eta vs tors. theta energy: -164.446 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1629.277780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.277780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.787687 (E_RNA) where: Base-Base interactions energy: -1079.998 where: short stacking energy: -456.642 Base-Backbone interact. energy: -1.045 local terms energy: -550.744271 where: bonds (distance) C4'-P energy: -117.075 bonds (distance) P-C4' energy: -108.438 flat angles C4'-P-C4' energy: -134.004 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -114.188 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1526.112948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.112948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.879776 (E_RNA) where: Base-Base interactions energy: -995.832 where: short stacking energy: -444.162 Base-Backbone interact. energy: 1.672 local terms energy: -533.720300 where: bonds (distance) C4'-P energy: -120.987 bonds (distance) P-C4' energy: -108.698 flat angles C4'-P-C4' energy: -118.455 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -114.360 Dist. restrs. and SS energy: 1.767 (S_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: -1446.382142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.382142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.407382 (E_RNA) where: Base-Base interactions energy: -954.698 where: short stacking energy: -414.351 Base-Backbone interact. energy: -2.445 local terms energy: -500.263867 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -119.411 flat angles C4'-P-C4' energy: -116.088 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -95.915 Dist. restrs. and SS energy: 11.025 (S_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: 333 Temperature: 1.350000 Total energy: -1332.043133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.043133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.571709 (E_RNA) where: Base-Base interactions energy: -871.397 where: short stacking energy: -369.378 Base-Backbone interact. energy: -3.829 local terms energy: -466.345909 where: bonds (distance) C4'-P energy: -105.387 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -127.752 flat angles P-C4'-P energy: -65.165 tors. eta vs tors. theta energy: -80.766 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2444.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.582138 (E_RNA) where: Base-Base interactions energy: -1670.827 where: short stacking energy: -730.232 Base-Backbone interact. energy: -4.977 local terms energy: -769.777874 where: bonds (distance) C4'-P energy: -127.432 bonds (distance) P-C4' energy: -147.753 flat angles C4'-P-C4' energy: -152.709 flat angles P-C4'-P energy: -110.036 tors. eta vs tors. theta energy: -231.848 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2284.533554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.533554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.668245 (E_RNA) where: Base-Base interactions energy: -1569.410 where: short stacking energy: -654.869 Base-Backbone interact. energy: 1.333 local terms energy: -731.591978 where: bonds (distance) C4'-P energy: -134.178 bonds (distance) P-C4' energy: -144.421 flat angles C4'-P-C4' energy: -147.323 flat angles P-C4'-P energy: -104.680 tors. eta vs tors. theta energy: -200.990 Dist. restrs. and SS energy: 15.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2198.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.169453 (E_RNA) where: Base-Base interactions energy: -1476.951 where: short stacking energy: -676.661 Base-Backbone interact. energy: -0.148 local terms energy: -723.070016 where: bonds (distance) C4'-P energy: -103.315 bonds (distance) P-C4' energy: -146.065 flat angles C4'-P-C4' energy: -146.670 flat angles P-C4'-P energy: -110.376 tors. eta vs tors. theta energy: -216.644 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2117.890809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.890809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.243842 (E_RNA) where: Base-Base interactions energy: -1451.687 where: short stacking energy: -602.967 Base-Backbone interact. energy: -3.143 local terms energy: -664.413267 where: bonds (distance) C4'-P energy: -124.951 bonds (distance) P-C4' energy: -126.099 flat angles C4'-P-C4' energy: -147.470 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -175.389 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1982.683367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.683367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.017620 (E_RNA) where: Base-Base interactions energy: -1322.918 where: short stacking energy: -578.038 Base-Backbone interact. energy: -1.114 local terms energy: -662.986393 where: bonds (distance) C4'-P energy: -124.441 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -89.719 tors. eta vs tors. theta energy: -181.637 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1876.219929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.219929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.529153 (E_RNA) where: Base-Base interactions energy: -1240.104 where: short stacking energy: -529.943 Base-Backbone interact. energy: -3.644 local terms energy: -639.781723 where: bonds (distance) C4'-P energy: -139.085 bonds (distance) P-C4' energy: -121.332 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -99.256 tors. eta vs tors. theta energy: -149.886 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1592.774973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.774973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.627174 (E_RNA) where: Base-Base interactions energy: -1045.560 where: short stacking energy: -440.380 Base-Backbone interact. energy: -1.812 local terms energy: -547.254703 where: bonds (distance) C4'-P energy: -104.356 bonds (distance) P-C4' energy: -111.384 flat angles C4'-P-C4' energy: -133.269 flat angles P-C4'-P energy: -87.916 tors. eta vs tors. theta energy: -110.329 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1572.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.414492 (E_RNA) where: Base-Base interactions energy: -1018.299 where: short stacking energy: -443.664 Base-Backbone interact. energy: 1.667 local terms energy: -558.782468 where: bonds (distance) C4'-P energy: -135.594 bonds (distance) P-C4' energy: -114.534 flat angles C4'-P-C4' energy: -135.197 flat angles P-C4'-P energy: -72.074 tors. eta vs tors. theta energy: -101.383 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1433.045914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.045914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.539077 (E_RNA) where: Base-Base interactions energy: -939.100 where: short stacking energy: -396.676 Base-Backbone interact. energy: -3.420 local terms energy: -494.019697 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -113.414 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -64.147 tors. eta vs tors. theta energy: -104.322 Dist. restrs. and SS energy: 3.493 (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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1318.301070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.301070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.100534 (E_RNA) where: Base-Base interactions energy: -864.826 where: short stacking energy: -349.309 Base-Backbone interact. energy: -1.770 local terms energy: -463.503904 where: bonds (distance) C4'-P energy: -95.180 bonds (distance) P-C4' energy: -121.895 flat angles C4'-P-C4' energy: -109.988 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: 11.799 (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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2452.194858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.194858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.783737 (E_RNA) where: Base-Base interactions energy: -1681.788 where: short stacking energy: -707.877 Base-Backbone interact. energy: -7.508 local terms energy: -764.488352 where: bonds (distance) C4'-P energy: -146.300 bonds (distance) P-C4' energy: -140.689 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -102.123 tors. eta vs tors. theta energy: -221.619 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2281.021372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.021372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.024195 (E_RNA) where: Base-Base interactions energy: -1538.519 where: short stacking energy: -657.988 Base-Backbone interact. energy: -4.374 local terms energy: -749.131287 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -133.696 flat angles C4'-P-C4' energy: -159.427 flat angles P-C4'-P energy: -115.243 tors. eta vs tors. theta energy: -207.581 Dist. restrs. and SS energy: 11.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2191.627321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.627321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.204534 (E_RNA) where: Base-Base interactions energy: -1503.091 where: short stacking energy: -640.735 Base-Backbone interact. energy: -3.433 local terms energy: -686.681290 where: bonds (distance) C4'-P energy: -127.375 bonds (distance) P-C4' energy: -127.110 flat angles C4'-P-C4' energy: -141.369 flat angles P-C4'-P energy: -94.683 tors. eta vs tors. theta energy: -196.143 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2044.325023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.325023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.314708 (E_RNA) where: Base-Base interactions energy: -1393.295 where: short stacking energy: -604.216 Base-Backbone interact. energy: 0.744 local terms energy: -659.764453 where: bonds (distance) C4'-P energy: -114.736 bonds (distance) P-C4' energy: -129.271 flat angles C4'-P-C4' energy: -138.690 flat angles P-C4'-P energy: -93.377 tors. eta vs tors. theta energy: -183.691 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2043.436069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.436069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.267230 (E_RNA) where: Base-Base interactions energy: -1349.404 where: short stacking energy: -566.018 Base-Backbone interact. energy: -3.255 local terms energy: -692.607771 where: bonds (distance) C4'-P energy: -129.201 bonds (distance) P-C4' energy: -139.196 flat angles C4'-P-C4' energy: -153.639 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -173.676 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1916.818275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.818275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.028458 (E_RNA) where: Base-Base interactions energy: -1315.084 where: short stacking energy: -559.621 Base-Backbone interact. energy: -2.412 local terms energy: -603.532651 where: bonds (distance) C4'-P energy: -114.179 bonds (distance) P-C4' energy: -111.503 flat angles C4'-P-C4' energy: -129.644 flat angles P-C4'-P energy: -83.898 tors. eta vs tors. theta energy: -164.308 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1588.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.671891 (E_RNA) where: Base-Base interactions energy: -1047.830 where: short stacking energy: -467.639 Base-Backbone interact. energy: -2.350 local terms energy: -539.491344 where: bonds (distance) C4'-P energy: -113.860 bonds (distance) P-C4' energy: -112.254 flat angles C4'-P-C4' energy: -135.675 flat angles P-C4'-P energy: -77.046 tors. eta vs tors. theta energy: -100.655 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1543.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.207991 (E_RNA) where: Base-Base interactions energy: -1000.029 where: short stacking energy: -431.644 Base-Backbone interact. energy: 2.812 local terms energy: -547.990589 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -118.634 flat angles C4'-P-C4' energy: -130.917 flat angles P-C4'-P energy: -79.554 tors. eta vs tors. theta energy: -101.791 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1435.032729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.032729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.312408 (E_RNA) where: Base-Base interactions energy: -943.125 where: short stacking energy: -401.197 Base-Backbone interact. energy: 0.123 local terms energy: -496.310616 where: bonds (distance) C4'-P energy: -81.996 bonds (distance) P-C4' energy: -119.624 flat angles C4'-P-C4' energy: -124.549 flat angles P-C4'-P energy: -73.673 tors. eta vs tors. theta energy: -96.469 Dist. restrs. and SS energy: 4.280 (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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1314.489061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.489061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.858580 (E_RNA) where: Base-Base interactions energy: -865.751 where: short stacking energy: -340.212 Base-Backbone interact. energy: -3.508 local terms energy: -462.598768 where: bonds (distance) C4'-P energy: -94.193 bonds (distance) P-C4' energy: -94.626 flat angles C4'-P-C4' energy: -108.000 flat angles P-C4'-P energy: -81.708 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 17.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2472.912098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.912098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.821990 (E_RNA) where: Base-Base interactions energy: -1710.660 where: short stacking energy: -721.117 Base-Backbone interact. energy: -2.103 local terms energy: -762.059208 where: bonds (distance) C4'-P energy: -142.734 bonds (distance) P-C4' energy: -134.057 flat angles C4'-P-C4' energy: -158.561 flat angles P-C4'-P energy: -110.089 tors. eta vs tors. theta energy: -216.617 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2302.409618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.901655 (E_RNA) where: Base-Base interactions energy: -1566.063 where: short stacking energy: -679.722 Base-Backbone interact. energy: 1.120 local terms energy: -748.958628 where: bonds (distance) C4'-P energy: -151.028 bonds (distance) P-C4' energy: -131.504 flat angles C4'-P-C4' energy: -158.677 flat angles P-C4'-P energy: -102.303 tors. eta vs tors. theta energy: -205.447 Dist. restrs. and SS energy: 11.492 (S_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: 336 Temperature: 1.000000 Total energy: -2219.837454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.837454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.548617 (E_RNA) where: Base-Base interactions energy: -1487.018 where: short stacking energy: -666.850 Base-Backbone interact. energy: -2.292 local terms energy: -732.238071 where: bonds (distance) C4'-P energy: -130.515 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -152.240 flat angles P-C4'-P energy: -103.414 tors. eta vs tors. theta energy: -209.699 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2066.451488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.451488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.355504 (E_RNA) where: Base-Base interactions energy: -1367.989 where: short stacking energy: -616.626 Base-Backbone interact. energy: 3.306 local terms energy: -706.672066 where: bonds (distance) C4'-P energy: -121.232 bonds (distance) P-C4' energy: -124.137 flat angles C4'-P-C4' energy: -152.589 flat angles P-C4'-P energy: -103.874 tors. eta vs tors. theta energy: -204.839 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1959.697223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.697223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.854771 (E_RNA) where: Base-Base interactions energy: -1368.213 where: short stacking energy: -560.344 Base-Backbone interact. energy: -3.339 local terms energy: -590.303094 where: bonds (distance) C4'-P energy: -117.951 bonds (distance) P-C4' energy: -93.719 flat angles C4'-P-C4' energy: -146.207 flat angles P-C4'-P energy: -74.122 tors. eta vs tors. theta energy: -158.304 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1889.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.999137 (E_RNA) where: Base-Base interactions energy: -1273.224 where: short stacking energy: -537.327 Base-Backbone interact. energy: -5.324 local terms energy: -615.450629 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -132.809 flat angles C4'-P-C4' energy: -129.036 flat angles P-C4'-P energy: -88.424 tors. eta vs tors. theta energy: -160.109 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1625.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.971206 (E_RNA) where: Base-Base interactions energy: -1056.607 where: short stacking energy: -464.809 Base-Backbone interact. energy: -3.682 local terms energy: -568.682022 where: bonds (distance) C4'-P energy: -129.606 bonds (distance) P-C4' energy: -101.855 flat angles C4'-P-C4' energy: -140.649 flat angles P-C4'-P energy: -71.463 tors. eta vs tors. theta energy: -125.110 Dist. restrs. and SS energy: 3.609 (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: 336 Temperature: 1.250000 Total energy: -1508.805711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.805711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.271098 (E_RNA) where: Base-Base interactions energy: -1000.420 where: short stacking energy: -425.592 Base-Backbone interact. energy: -0.057 local terms energy: -510.793543 where: bonds (distance) C4'-P energy: -107.220 bonds (distance) P-C4' energy: -84.955 flat angles C4'-P-C4' energy: -137.285 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -117.974 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1437.497853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.497853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.488364 (E_RNA) where: Base-Base interactions energy: -952.246 where: short stacking energy: -402.279 Base-Backbone interact. energy: -3.626 local terms energy: -488.615559 where: bonds (distance) C4'-P energy: -107.649 bonds (distance) P-C4' energy: -117.791 flat angles C4'-P-C4' energy: -124.596 flat angles P-C4'-P energy: -50.690 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1344.486955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.486955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.522084 (E_RNA) where: Base-Base interactions energy: -897.848 where: short stacking energy: -372.926 Base-Backbone interact. energy: 2.759 local terms energy: -461.432621 where: bonds (distance) C4'-P energy: -95.070 bonds (distance) P-C4' energy: -97.642 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -81.413 tors. eta vs tors. theta energy: -96.408 Dist. restrs. and SS energy: 12.035 (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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2455.081717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.081717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.573736 (E_RNA) where: Base-Base interactions energy: -1673.044 where: short stacking energy: -720.542 Base-Backbone interact. energy: 1.265 local terms energy: -784.795620 where: bonds (distance) C4'-P energy: -135.631 bonds (distance) P-C4' energy: -152.027 flat angles C4'-P-C4' energy: -159.109 flat angles P-C4'-P energy: -108.582 tors. eta vs tors. theta energy: -229.448 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2306.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.760471 (E_RNA) where: Base-Base interactions energy: -1610.615 where: short stacking energy: -682.067 Base-Backbone interact. energy: 9.255 local terms energy: -714.400383 where: bonds (distance) C4'-P energy: -122.945 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -155.140 flat angles P-C4'-P energy: -99.572 tors. eta vs tors. theta energy: -215.493 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2239.699274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.699274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.951830 (E_RNA) where: Base-Base interactions energy: -1487.684 where: short stacking energy: -667.236 Base-Backbone interact. energy: -4.963 local terms energy: -748.304786 where: bonds (distance) C4'-P energy: -134.292 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -160.281 flat angles P-C4'-P energy: -111.653 tors. eta vs tors. theta energy: -211.176 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2060.263841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.263841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.398266 (E_RNA) where: Base-Base interactions energy: -1378.130 where: short stacking energy: -622.708 Base-Backbone interact. energy: -1.939 local terms energy: -691.329147 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -144.521 flat angles C4'-P-C4' energy: -128.706 flat angles P-C4'-P energy: -110.455 tors. eta vs tors. theta energy: -179.108 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2013.572939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.572939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.144904 (E_RNA) where: Base-Base interactions energy: -1354.086 where: short stacking energy: -559.109 Base-Backbone interact. energy: 3.062 local terms energy: -666.121229 where: bonds (distance) C4'-P energy: -114.844 bonds (distance) P-C4' energy: -140.732 flat angles C4'-P-C4' energy: -142.050 flat angles P-C4'-P energy: -101.421 tors. eta vs tors. theta energy: -167.074 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1913.117822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.117822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.784733 (E_RNA) where: Base-Base interactions energy: -1280.361 where: short stacking energy: -541.516 Base-Backbone interact. energy: 0.720 local terms energy: -639.144114 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -135.496 flat angles C4'-P-C4' energy: -127.223 flat angles P-C4'-P energy: -89.322 tors. eta vs tors. theta energy: -159.817 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1628.182349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.182349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.257628 (E_RNA) where: Base-Base interactions energy: -1040.013 where: short stacking energy: -459.966 Base-Backbone interact. energy: -4.867 local terms energy: -591.378266 where: bonds (distance) C4'-P energy: -122.896 bonds (distance) P-C4' energy: -114.334 flat angles C4'-P-C4' energy: -137.326 flat angles P-C4'-P energy: -92.528 tors. eta vs tors. theta energy: -124.294 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1504.572148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.572148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.207716 (E_RNA) where: Base-Base interactions energy: -983.550 where: short stacking energy: -424.974 Base-Backbone interact. energy: -4.030 local terms energy: -520.627820 where: bonds (distance) C4'-P energy: -103.641 bonds (distance) P-C4' energy: -128.991 flat angles C4'-P-C4' energy: -102.685 flat angles P-C4'-P energy: -77.156 tors. eta vs tors. theta energy: -108.156 Dist. restrs. and SS energy: 3.636 (S_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: 337 Temperature: 1.300000 Total energy: -1442.711462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.711462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.366686 (E_RNA) where: Base-Base interactions energy: -925.790 where: short stacking energy: -408.615 Base-Backbone interact. energy: -0.713 local terms energy: -521.863977 where: bonds (distance) C4'-P energy: -122.704 bonds (distance) P-C4' energy: -118.306 flat angles C4'-P-C4' energy: -112.977 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -104.104 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1324.226561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.226561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.477795 (E_RNA) where: Base-Base interactions energy: -870.276 where: short stacking energy: -373.973 Base-Backbone interact. energy: -4.930 local terms energy: -457.272385 where: bonds (distance) C4'-P energy: -105.408 bonds (distance) P-C4' energy: -103.896 flat angles C4'-P-C4' energy: -104.353 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2447.507201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.507201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.154306 (E_RNA) where: Base-Base interactions energy: -1672.524 where: short stacking energy: -712.780 Base-Backbone interact. energy: -1.130 local terms energy: -775.500665 where: bonds (distance) C4'-P energy: -145.491 bonds (distance) P-C4' energy: -147.901 flat angles C4'-P-C4' energy: -160.495 flat angles P-C4'-P energy: -102.343 tors. eta vs tors. theta energy: -219.270 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2287.003393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.003393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.987695 (E_RNA) where: Base-Base interactions energy: -1590.074 where: short stacking energy: -667.894 Base-Backbone interact. energy: -8.034 local terms energy: -696.879535 where: bonds (distance) C4'-P energy: -148.022 bonds (distance) P-C4' energy: -110.098 flat angles C4'-P-C4' energy: -144.652 flat angles P-C4'-P energy: -98.162 tors. eta vs tors. theta energy: -195.947 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2221.678730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.678730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.758839 (E_RNA) where: Base-Base interactions energy: -1526.670 where: short stacking energy: -696.405 Base-Backbone interact. energy: -0.283 local terms energy: -697.806197 where: bonds (distance) C4'-P energy: -138.444 bonds (distance) P-C4' energy: -111.683 flat angles C4'-P-C4' energy: -139.396 flat angles P-C4'-P energy: -89.563 tors. eta vs tors. theta energy: -218.720 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2056.918815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.918815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.651602 (E_RNA) where: Base-Base interactions energy: -1375.903 where: short stacking energy: -596.617 Base-Backbone interact. energy: 0.586 local terms energy: -688.333883 where: bonds (distance) C4'-P energy: -115.020 bonds (distance) P-C4' energy: -138.722 flat angles C4'-P-C4' energy: -134.984 flat angles P-C4'-P energy: -104.939 tors. eta vs tors. theta energy: -194.669 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1990.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.632455 (E_RNA) where: Base-Base interactions energy: -1360.869 where: short stacking energy: -587.190 Base-Backbone interact. energy: -1.159 local terms energy: -630.604377 where: bonds (distance) C4'-P energy: -111.180 bonds (distance) P-C4' energy: -117.622 flat angles C4'-P-C4' energy: -140.691 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -178.262 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1835.697762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.697762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.471991 (E_RNA) where: Base-Base interactions energy: -1258.414 where: short stacking energy: -530.346 Base-Backbone interact. energy: -2.115 local terms energy: -580.943349 where: bonds (distance) C4'-P energy: -117.780 bonds (distance) P-C4' energy: -113.446 flat angles C4'-P-C4' energy: -124.342 flat angles P-C4'-P energy: -86.274 tors. eta vs tors. theta energy: -139.102 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1603.651018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.651018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.036059 (E_RNA) where: Base-Base interactions energy: -1044.796 where: short stacking energy: -454.188 Base-Backbone interact. energy: -4.490 local terms energy: -559.750995 where: bonds (distance) C4'-P energy: -104.344 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -138.909 flat angles P-C4'-P energy: -67.043 tors. eta vs tors. theta energy: -125.795 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1551.983648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.983648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.852639 (E_RNA) where: Base-Base interactions energy: -1023.185 where: short stacking energy: -436.349 Base-Backbone interact. energy: 5.771 local terms energy: -538.438044 where: bonds (distance) C4'-P energy: -113.730 bonds (distance) P-C4' energy: -128.058 flat angles C4'-P-C4' energy: -114.962 flat angles P-C4'-P energy: -71.354 tors. eta vs tors. theta energy: -110.334 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1357.683707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.683707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.104730 (E_RNA) where: Base-Base interactions energy: -885.124 where: short stacking energy: -394.939 Base-Backbone interact. energy: 1.195 local terms energy: -487.175352 where: bonds (distance) C4'-P energy: -111.405 bonds (distance) P-C4' energy: -112.526 flat angles C4'-P-C4' energy: -121.380 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1361.252523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.252523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.512504 (E_RNA) where: Base-Base interactions energy: -900.482 where: short stacking energy: -377.123 Base-Backbone interact. energy: -1.994 local terms energy: -464.037051 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -115.631 flat angles C4'-P-C4' energy: -108.868 flat angles P-C4'-P energy: -70.867 tors. eta vs tors. theta energy: -89.187 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2492.267349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.267349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.629427 (E_RNA) where: Base-Base interactions energy: -1739.101 where: short stacking energy: -716.665 Base-Backbone interact. energy: 1.453 local terms energy: -755.981063 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -139.974 flat angles C4'-P-C4' energy: -152.152 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -224.695 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2271.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.747620 (E_RNA) where: Base-Base interactions energy: -1523.076 where: short stacking energy: -687.952 Base-Backbone interact. energy: -5.475 local terms energy: -744.196317 where: bonds (distance) C4'-P energy: -125.649 bonds (distance) P-C4' energy: -147.391 flat angles C4'-P-C4' energy: -153.306 flat angles P-C4'-P energy: -104.484 tors. eta vs tors. theta energy: -213.366 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2245.932790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.932790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.361721 (E_RNA) where: Base-Base interactions energy: -1512.927 where: short stacking energy: -642.163 Base-Backbone interact. energy: -5.479 local terms energy: -733.956123 where: bonds (distance) C4'-P energy: -134.002 bonds (distance) P-C4' energy: -129.227 flat angles C4'-P-C4' energy: -161.704 flat angles P-C4'-P energy: -99.235 tors. eta vs tors. theta energy: -209.789 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2051.827546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.827546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.655168 (E_RNA) where: Base-Base interactions energy: -1383.890 where: short stacking energy: -584.580 Base-Backbone interact. energy: -2.567 local terms energy: -667.198136 where: bonds (distance) C4'-P energy: -127.964 bonds (distance) P-C4' energy: -124.274 flat angles C4'-P-C4' energy: -143.050 flat angles P-C4'-P energy: -99.799 tors. eta vs tors. theta energy: -172.111 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1995.338754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.338754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.915486 (E_RNA) where: Base-Base interactions energy: -1364.483 where: short stacking energy: -557.821 Base-Backbone interact. energy: -4.748 local terms energy: -636.684238 where: bonds (distance) C4'-P energy: -99.733 bonds (distance) P-C4' energy: -124.872 flat angles C4'-P-C4' energy: -143.832 flat angles P-C4'-P energy: -99.725 tors. eta vs tors. theta energy: -168.521 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1834.668205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.668205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.528264 (E_RNA) where: Base-Base interactions energy: -1224.118 where: short stacking energy: -500.669 Base-Backbone interact. energy: -1.594 local terms energy: -616.816643 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -131.275 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -147.907 Dist. restrs. and SS energy: 7.860 (S_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: 339 Temperature: 1.200000 Total energy: -1600.395214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.395214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.889404 (E_RNA) where: Base-Base interactions energy: -1045.113 where: short stacking energy: -468.076 Base-Backbone interact. energy: -2.369 local terms energy: -562.407418 where: bonds (distance) C4'-P energy: -128.321 bonds (distance) P-C4' energy: -114.687 flat angles C4'-P-C4' energy: -110.093 flat angles P-C4'-P energy: -86.589 tors. eta vs tors. theta energy: -122.717 Dist. restrs. and SS energy: 9.494 (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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1583.868741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.868741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.082745 (E_RNA) where: Base-Base interactions energy: -1090.982 where: short stacking energy: -464.828 Base-Backbone interact. energy: 4.188 local terms energy: -499.288253 where: bonds (distance) C4'-P energy: -122.772 bonds (distance) P-C4' energy: -97.357 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -117.903 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1384.293209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.293209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.807914 (E_RNA) where: Base-Base interactions energy: -892.545 where: short stacking energy: -357.985 Base-Backbone interact. energy: -2.220 local terms energy: -498.042927 where: bonds (distance) C4'-P energy: -107.509 bonds (distance) P-C4' energy: -122.232 flat angles C4'-P-C4' energy: -105.925 flat angles P-C4'-P energy: -85.268 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1322.656157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.656157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.039392 (E_RNA) where: Base-Base interactions energy: -860.907 where: short stacking energy: -334.870 Base-Backbone interact. energy: -0.768 local terms energy: -463.364161 where: bonds (distance) C4'-P energy: -102.894 bonds (distance) P-C4' energy: -123.974 flat angles C4'-P-C4' energy: -107.992 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -72.534 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2430.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.584714 (E_RNA) where: Base-Base interactions energy: -1657.788 where: short stacking energy: -692.762 Base-Backbone interact. energy: -1.954 local terms energy: -771.842624 where: bonds (distance) C4'-P energy: -144.449 bonds (distance) P-C4' energy: -151.798 flat angles C4'-P-C4' energy: -149.224 flat angles P-C4'-P energy: -105.717 tors. eta vs tors. theta energy: -220.655 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2267.020652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.020652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.240497 (E_RNA) where: Base-Base interactions energy: -1511.873 where: short stacking energy: -700.354 Base-Backbone interact. energy: -2.950 local terms energy: -754.417146 where: bonds (distance) C4'-P energy: -121.579 bonds (distance) P-C4' energy: -146.824 flat angles C4'-P-C4' energy: -173.819 flat angles P-C4'-P energy: -107.215 tors. eta vs tors. theta energy: -204.980 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2246.497108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.497108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.081558 (E_RNA) where: Base-Base interactions energy: -1549.780 where: short stacking energy: -655.445 Base-Backbone interact. energy: 2.426 local terms energy: -708.727289 where: bonds (distance) C4'-P energy: -122.104 bonds (distance) P-C4' energy: -138.456 flat angles C4'-P-C4' energy: -144.549 flat angles P-C4'-P energy: -107.959 tors. eta vs tors. theta energy: -195.659 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2054.111015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.111015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.616790 (E_RNA) where: Base-Base interactions energy: -1393.975 where: short stacking energy: -579.706 Base-Backbone interact. energy: -4.921 local terms energy: -656.720866 where: bonds (distance) C4'-P energy: -114.629 bonds (distance) P-C4' energy: -127.436 flat angles C4'-P-C4' energy: -147.343 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -185.163 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2010.813909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.813909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.238259 (E_RNA) where: Base-Base interactions energy: -1358.471 where: short stacking energy: -569.683 Base-Backbone interact. energy: -1.831 local terms energy: -655.936385 where: bonds (distance) C4'-P energy: -107.772 bonds (distance) P-C4' energy: -123.830 flat angles C4'-P-C4' energy: -162.484 flat angles P-C4'-P energy: -88.861 tors. eta vs tors. theta energy: -172.990 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1842.469405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.469405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.460907 (E_RNA) where: Base-Base interactions energy: -1274.809 where: short stacking energy: -528.113 Base-Backbone interact. energy: 2.728 local terms energy: -578.380826 where: bonds (distance) C4'-P energy: -120.983 bonds (distance) P-C4' energy: -112.541 flat angles C4'-P-C4' energy: -123.994 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -150.298 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1654.818249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.818249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.574565 (E_RNA) where: Base-Base interactions energy: -1097.184 where: short stacking energy: -472.210 Base-Backbone interact. energy: -1.697 local terms energy: -557.693298 where: bonds (distance) C4'-P energy: -110.707 bonds (distance) P-C4' energy: -117.826 flat angles C4'-P-C4' energy: -138.075 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -129.699 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1518.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.429581 (E_RNA) where: Base-Base interactions energy: -1036.425 where: short stacking energy: -438.800 Base-Backbone interact. energy: 2.488 local terms energy: -489.492229 where: bonds (distance) C4'-P energy: -99.140 bonds (distance) P-C4' energy: -112.304 flat angles C4'-P-C4' energy: -105.389 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -109.885 Dist. restrs. and SS energy: 4.431 (S_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: -1344.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.393826 (E_RNA) where: Base-Base interactions energy: -895.277 where: short stacking energy: -388.071 Base-Backbone interact. energy: -3.488 local terms energy: -451.629554 where: bonds (distance) C4'-P energy: -111.211 bonds (distance) P-C4' energy: -114.162 flat angles C4'-P-C4' energy: -101.469 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -81.479 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1281.063972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.063972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.453027 (E_RNA) where: Base-Base interactions energy: -808.072 where: short stacking energy: -347.211 Base-Backbone interact. energy: -2.299 local terms energy: -478.082430 where: bonds (distance) C4'-P energy: -96.260 bonds (distance) P-C4' energy: -118.802 flat angles C4'-P-C4' energy: -117.671 flat angles P-C4'-P energy: -62.387 tors. eta vs tors. theta energy: -82.962 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2434.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.785438 (E_RNA) where: Base-Base interactions energy: -1640.592 where: short stacking energy: -734.269 Base-Backbone interact. energy: -3.821 local terms energy: -791.372622 where: bonds (distance) C4'-P energy: -149.523 bonds (distance) P-C4' energy: -152.782 flat angles C4'-P-C4' energy: -152.775 flat angles P-C4'-P energy: -103.580 tors. eta vs tors. theta energy: -232.712 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2231.076309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.076309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.732053 (E_RNA) where: Base-Base interactions energy: -1473.762 where: short stacking energy: -651.057 Base-Backbone interact. energy: -3.232 local terms energy: -756.737847 where: bonds (distance) C4'-P energy: -143.259 bonds (distance) P-C4' energy: -146.445 flat angles C4'-P-C4' energy: -138.449 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -210.156 Dist. restrs. and SS energy: 2.656 (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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2209.428823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.224730 (E_RNA) where: Base-Base interactions energy: -1485.973 where: short stacking energy: -611.929 Base-Backbone interact. energy: -2.882 local terms energy: -729.369100 where: bonds (distance) C4'-P energy: -131.793 bonds (distance) P-C4' energy: -138.248 flat angles C4'-P-C4' energy: -166.724 flat angles P-C4'-P energy: -101.837 tors. eta vs tors. theta energy: -190.767 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2112.765520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.765520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.244503 (E_RNA) where: Base-Base interactions energy: -1422.352 where: short stacking energy: -604.900 Base-Backbone interact. energy: -4.172 local terms energy: -688.721102 where: bonds (distance) C4'-P energy: -132.402 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -145.047 flat angles P-C4'-P energy: -106.037 tors. eta vs tors. theta energy: -176.558 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2002.326173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.326173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.822622 (E_RNA) where: Base-Base interactions energy: -1349.999 where: short stacking energy: -556.690 Base-Backbone interact. energy: 3.414 local terms energy: -660.237549 where: bonds (distance) C4'-P energy: -120.041 bonds (distance) P-C4' energy: -132.894 flat angles C4'-P-C4' energy: -149.196 flat angles P-C4'-P energy: -89.121 tors. eta vs tors. theta energy: -168.985 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1840.094225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.094225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.608237 (E_RNA) where: Base-Base interactions energy: -1242.617 where: short stacking energy: -535.196 Base-Backbone interact. energy: -1.030 local terms energy: -607.961691 where: bonds (distance) C4'-P energy: -97.706 bonds (distance) P-C4' energy: -136.111 flat angles C4'-P-C4' energy: -140.861 flat angles P-C4'-P energy: -80.752 tors. eta vs tors. theta energy: -152.532 Dist. restrs. and SS energy: 11.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1641.640882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.640882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.584996 (E_RNA) where: Base-Base interactions energy: -1080.823 where: short stacking energy: -451.549 Base-Backbone interact. energy: -1.167 local terms energy: -560.594620 where: bonds (distance) C4'-P energy: -118.514 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -126.351 flat angles P-C4'-P energy: -74.856 tors. eta vs tors. theta energy: -118.169 Dist. restrs. and SS energy: 0.944 (S_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: 341 Temperature: 1.250000 Total energy: -1546.615649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.615649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.981242 (E_RNA) where: Base-Base interactions energy: -1007.186 where: short stacking energy: -420.782 Base-Backbone interact. energy: -2.108 local terms energy: -541.686623 where: bonds (distance) C4'-P energy: -130.650 bonds (distance) P-C4' energy: -109.803 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -79.323 tors. eta vs tors. theta energy: -118.557 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1323.670175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.670175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.254713 (E_RNA) where: Base-Base interactions energy: -862.823 where: short stacking energy: -352.780 Base-Backbone interact. energy: -1.640 local terms energy: -475.790912 where: bonds (distance) C4'-P energy: -102.669 bonds (distance) P-C4' energy: -119.807 flat angles C4'-P-C4' energy: -103.507 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: 16.585 (S_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: 341 Temperature: 1.350000 Total energy: -1299.109954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.109954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.414653 (E_RNA) where: Base-Base interactions energy: -828.809 where: short stacking energy: -321.135 Base-Backbone interact. energy: -0.767 local terms energy: -476.838869 where: bonds (distance) C4'-P energy: -106.872 bonds (distance) P-C4' energy: -123.505 flat angles C4'-P-C4' energy: -119.873 flat angles P-C4'-P energy: -53.356 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2425.134673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.134673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.435227 (E_RNA) where: Base-Base interactions energy: -1666.304 where: short stacking energy: -712.327 Base-Backbone interact. energy: -5.625 local terms energy: -754.505942 where: bonds (distance) C4'-P energy: -134.245 bonds (distance) P-C4' energy: -121.349 flat angles C4'-P-C4' energy: -156.186 flat angles P-C4'-P energy: -114.032 tors. eta vs tors. theta energy: -228.693 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2239.243963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.243963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.454662 (E_RNA) where: Base-Base interactions energy: -1502.406 where: short stacking energy: -652.401 Base-Backbone interact. energy: 5.130 local terms energy: -743.177937 where: bonds (distance) C4'-P energy: -149.371 bonds (distance) P-C4' energy: -143.956 flat angles C4'-P-C4' energy: -150.274 flat angles P-C4'-P energy: -98.266 tors. eta vs tors. theta energy: -201.311 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2236.019822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.019822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.318202 (E_RNA) where: Base-Base interactions energy: -1518.957 where: short stacking energy: -639.046 Base-Backbone interact. energy: -4.132 local terms energy: -723.229323 where: bonds (distance) C4'-P energy: -131.423 bonds (distance) P-C4' energy: -136.098 flat angles C4'-P-C4' energy: -148.814 flat angles P-C4'-P energy: -109.305 tors. eta vs tors. theta energy: -197.588 Dist. restrs. and SS energy: 10.298 (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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2088.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.159512 (E_RNA) where: Base-Base interactions energy: -1425.956 where: short stacking energy: -595.510 Base-Backbone interact. energy: 6.290 local terms energy: -669.493958 where: bonds (distance) C4'-P energy: -126.389 bonds (distance) P-C4' energy: -149.420 flat angles C4'-P-C4' energy: -138.622 flat angles P-C4'-P energy: -80.819 tors. eta vs tors. theta energy: -174.245 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2032.065324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.065324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.254579 (E_RNA) where: Base-Base interactions energy: -1405.435 where: short stacking energy: -580.639 Base-Backbone interact. energy: -1.993 local terms energy: -629.826521 where: bonds (distance) C4'-P energy: -120.381 bonds (distance) P-C4' energy: -114.399 flat angles C4'-P-C4' energy: -145.232 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -168.816 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1832.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.714828 (E_RNA) where: Base-Base interactions energy: -1215.476 where: short stacking energy: -503.638 Base-Backbone interact. energy: -1.063 local terms energy: -626.175710 where: bonds (distance) C4'-P energy: -114.365 bonds (distance) P-C4' energy: -113.530 flat angles C4'-P-C4' energy: -153.049 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -145.104 Dist. restrs. and SS energy: 9.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1612.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.617003 (E_RNA) where: Base-Base interactions energy: -1032.650 where: short stacking energy: -458.538 Base-Backbone interact. energy: 2.720 local terms energy: -585.687222 where: bonds (distance) C4'-P energy: -122.410 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -123.899 flat angles P-C4'-P energy: -89.411 tors. eta vs tors. theta energy: -130.111 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1602.309838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.309838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.993464 (E_RNA) where: Base-Base interactions energy: -1051.815 where: short stacking energy: -450.677 Base-Backbone interact. energy: 2.233 local terms energy: -555.410533 where: bonds (distance) C4'-P energy: -116.840 bonds (distance) P-C4' energy: -128.354 flat angles C4'-P-C4' energy: -109.576 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -114.652 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1324.036491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.036491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.901978 (E_RNA) where: Base-Base interactions energy: -890.291 where: short stacking energy: -386.174 Base-Backbone interact. energy: 3.350 local terms energy: -445.960533 where: bonds (distance) C4'-P energy: -115.003 bonds (distance) P-C4' energy: -101.344 flat angles C4'-P-C4' energy: -107.992 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 8.865 (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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1237.846208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.846208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.595440 (E_RNA) where: Base-Base interactions energy: -766.463 where: short stacking energy: -306.300 Base-Backbone interact. energy: -3.317 local terms energy: -483.816413 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -113.083 flat angles C4'-P-C4' energy: -114.656 flat angles P-C4'-P energy: -78.810 tors. eta vs tors. theta energy: -61.017 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2431.722674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.722674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.047222 (E_RNA) where: Base-Base interactions energy: -1661.758 where: short stacking energy: -723.373 Base-Backbone interact. energy: -2.965 local terms energy: -769.324060 where: bonds (distance) C4'-P energy: -138.692 bonds (distance) P-C4' energy: -136.024 flat angles C4'-P-C4' energy: -157.981 flat angles P-C4'-P energy: -117.804 tors. eta vs tors. theta energy: -218.824 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2280.116402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.116402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.537371 (E_RNA) where: Base-Base interactions energy: -1536.572 where: short stacking energy: -650.995 Base-Backbone interact. energy: -4.492 local terms energy: -745.473841 where: bonds (distance) C4'-P energy: -133.538 bonds (distance) P-C4' energy: -143.167 flat angles C4'-P-C4' energy: -148.202 flat angles P-C4'-P energy: -114.030 tors. eta vs tors. theta energy: -206.536 Dist. restrs. and SS energy: 6.421 (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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2177.357554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.357554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.249260 (E_RNA) where: Base-Base interactions energy: -1452.943 where: short stacking energy: -619.144 Base-Backbone interact. energy: -2.596 local terms energy: -723.709945 where: bonds (distance) C4'-P energy: -131.387 bonds (distance) P-C4' energy: -149.213 flat angles C4'-P-C4' energy: -156.892 flat angles P-C4'-P energy: -97.788 tors. eta vs tors. theta energy: -188.429 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2056.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.421797 (E_RNA) where: Base-Base interactions energy: -1426.595 where: short stacking energy: -598.336 Base-Backbone interact. energy: 2.662 local terms energy: -636.488804 where: bonds (distance) C4'-P energy: -112.404 bonds (distance) P-C4' energy: -129.175 flat angles C4'-P-C4' energy: -140.164 flat angles P-C4'-P energy: -86.875 tors. eta vs tors. theta energy: -167.871 Dist. restrs. and SS energy: 4.079 (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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2032.847755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.847755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.124362 (E_RNA) where: Base-Base interactions energy: -1372.500 where: short stacking energy: -561.964 Base-Backbone interact. energy: -2.844 local terms energy: -663.780035 where: bonds (distance) C4'-P energy: -115.469 bonds (distance) P-C4' energy: -123.829 flat angles C4'-P-C4' energy: -148.472 flat angles P-C4'-P energy: -102.183 tors. eta vs tors. theta energy: -173.826 Dist. restrs. and SS energy: 6.277 (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: 343 Temperature: 1.150000 Total energy: -1885.611577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.611577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.552476 (E_RNA) where: Base-Base interactions energy: -1272.087 where: short stacking energy: -506.203 Base-Backbone interact. energy: 0.250 local terms energy: -621.715071 where: bonds (distance) C4'-P energy: -107.531 bonds (distance) P-C4' energy: -122.179 flat angles C4'-P-C4' energy: -140.226 flat angles P-C4'-P energy: -93.580 tors. eta vs tors. theta energy: -158.199 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1616.321913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.321913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.840408 (E_RNA) where: Base-Base interactions energy: -1077.520 where: short stacking energy: -431.572 Base-Backbone interact. energy: -2.644 local terms energy: -540.676773 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -103.048 flat angles C4'-P-C4' energy: -137.488 flat angles P-C4'-P energy: -86.003 tors. eta vs tors. theta energy: -115.145 Dist. restrs. and SS energy: 4.518 (S_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: 343 Temperature: 1.250000 Total energy: -1574.818266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.818266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.536495 (E_RNA) where: Base-Base interactions energy: -1030.459 where: short stacking energy: -409.187 Base-Backbone interact. energy: -4.146 local terms energy: -543.931744 where: bonds (distance) C4'-P energy: -126.048 bonds (distance) P-C4' energy: -124.540 flat angles C4'-P-C4' energy: -116.081 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -96.036 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1318.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.562282 (E_RNA) where: Base-Base interactions energy: -825.791 where: short stacking energy: -373.348 Base-Backbone interact. energy: 2.968 local terms energy: -503.739742 where: bonds (distance) C4'-P energy: -120.291 bonds (distance) P-C4' energy: -109.424 flat angles C4'-P-C4' energy: -111.312 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: 8.020 (S_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: 343 Temperature: 1.350000 Total energy: -1263.722338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.722338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.543743 (E_RNA) where: Base-Base interactions energy: -841.812 where: short stacking energy: -346.425 Base-Backbone interact. energy: 1.390 local terms energy: -436.122299 where: bonds (distance) C4'-P energy: -95.634 bonds (distance) P-C4' energy: -113.115 flat angles C4'-P-C4' energy: -104.255 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2448.468417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.468417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.322311 (E_RNA) where: Base-Base interactions energy: -1690.887 where: short stacking energy: -735.115 Base-Backbone interact. energy: -4.050 local terms energy: -755.385035 where: bonds (distance) C4'-P energy: -139.032 bonds (distance) P-C4' energy: -127.792 flat angles C4'-P-C4' energy: -163.461 flat angles P-C4'-P energy: -98.967 tors. eta vs tors. theta energy: -226.132 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2330.759150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.759150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.585388 (E_RNA) where: Base-Base interactions energy: -1588.206 where: short stacking energy: -703.029 Base-Backbone interact. energy: -1.660 local terms energy: -748.718783 where: bonds (distance) C4'-P energy: -133.486 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -156.332 flat angles P-C4'-P energy: -101.237 tors. eta vs tors. theta energy: -224.968 Dist. restrs. and SS energy: 7.826 (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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2181.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.796510 (E_RNA) where: Base-Base interactions energy: -1469.239 where: short stacking energy: -633.171 Base-Backbone interact. energy: -3.236 local terms energy: -710.322115 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -133.533 flat angles C4'-P-C4' energy: -147.702 flat angles P-C4'-P energy: -91.626 tors. eta vs tors. theta energy: -202.111 Dist. restrs. and SS energy: 1.639 (S_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: 344 Temperature: 1.050000 Total energy: -2089.758321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.758321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.511552 (E_RNA) where: Base-Base interactions energy: -1425.856 where: short stacking energy: -603.991 Base-Backbone interact. energy: -2.916 local terms energy: -670.738628 where: bonds (distance) C4'-P energy: -127.235 bonds (distance) P-C4' energy: -123.809 flat angles C4'-P-C4' energy: -142.135 flat angles P-C4'-P energy: -94.327 tors. eta vs tors. theta energy: -183.233 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1988.730077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.730077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.346876 (E_RNA) where: Base-Base interactions energy: -1333.638 where: short stacking energy: -549.056 Base-Backbone interact. energy: -0.439 local terms energy: -660.269607 where: bonds (distance) C4'-P energy: -120.860 bonds (distance) P-C4' energy: -131.029 flat angles C4'-P-C4' energy: -149.499 flat angles P-C4'-P energy: -94.341 tors. eta vs tors. theta energy: -164.540 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1800.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.327862 (E_RNA) where: Base-Base interactions energy: -1201.885 where: short stacking energy: -512.086 Base-Backbone interact. energy: 3.478 local terms energy: -609.920468 where: bonds (distance) C4'-P energy: -109.287 bonds (distance) P-C4' energy: -127.363 flat angles C4'-P-C4' energy: -137.066 flat angles P-C4'-P energy: -77.208 tors. eta vs tors. theta energy: -158.997 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1673.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.472110 (E_RNA) where: Base-Base interactions energy: -1076.716 where: short stacking energy: -459.396 Base-Backbone interact. energy: -3.756 local terms energy: -597.000827 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -124.912 flat angles C4'-P-C4' energy: -138.970 flat angles P-C4'-P energy: -85.542 tors. eta vs tors. theta energy: -114.260 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1542.030366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.030366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.969819 (E_RNA) where: Base-Base interactions energy: -1024.732 where: short stacking energy: -431.828 Base-Backbone interact. energy: -2.381 local terms energy: -519.857407 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -116.691 flat angles C4'-P-C4' energy: -118.827 flat angles P-C4'-P energy: -75.587 tors. eta vs tors. theta energy: -96.237 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1297.310298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.310298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.618370 (E_RNA) where: Base-Base interactions energy: -870.339 where: short stacking energy: -378.336 Base-Backbone interact. energy: 0.443 local terms energy: -444.722254 where: bonds (distance) C4'-P energy: -87.362 bonds (distance) P-C4' energy: -105.973 flat angles C4'-P-C4' energy: -102.137 flat angles P-C4'-P energy: -73.366 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 17.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1301.486136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.486136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.659684 (E_RNA) where: Base-Base interactions energy: -903.927 where: short stacking energy: -365.317 Base-Backbone interact. energy: 1.062 local terms energy: -408.793829 where: bonds (distance) C4'-P energy: -96.585 bonds (distance) P-C4' energy: -102.405 flat angles C4'-P-C4' energy: -107.289 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2448.363908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.363908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.733810 (E_RNA) where: Base-Base interactions energy: -1674.916 where: short stacking energy: -719.283 Base-Backbone interact. energy: -2.178 local terms energy: -775.640154 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -134.718 flat angles C4'-P-C4' energy: -162.797 flat angles P-C4'-P energy: -114.325 tors. eta vs tors. theta energy: -226.995 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2312.323655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.323655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.199457 (E_RNA) where: Base-Base interactions energy: -1594.083 where: short stacking energy: -661.863 Base-Backbone interact. energy: -5.503 local terms energy: -721.613793 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -125.467 flat angles C4'-P-C4' energy: -157.028 flat angles P-C4'-P energy: -102.896 tors. eta vs tors. theta energy: -218.301 Dist. restrs. and SS energy: 8.876 (S_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: 345 Temperature: 1.000000 Total energy: -2183.953291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.953291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.946779 (E_RNA) where: Base-Base interactions energy: -1498.785 where: short stacking energy: -637.944 Base-Backbone interact. energy: 0.180 local terms energy: -687.341550 where: bonds (distance) C4'-P energy: -131.039 bonds (distance) P-C4' energy: -136.519 flat angles C4'-P-C4' energy: -151.748 flat angles P-C4'-P energy: -92.101 tors. eta vs tors. theta energy: -175.935 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2119.478958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.478958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.996016 (E_RNA) where: Base-Base interactions energy: -1450.443 where: short stacking energy: -591.860 Base-Backbone interact. energy: -2.643 local terms energy: -671.910126 where: bonds (distance) C4'-P energy: -132.504 bonds (distance) P-C4' energy: -142.124 flat angles C4'-P-C4' energy: -140.396 flat angles P-C4'-P energy: -84.284 tors. eta vs tors. theta energy: -172.603 Dist. restrs. and SS energy: 5.517 (S_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: -1983.681112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.681112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.515609 (E_RNA) where: Base-Base interactions energy: -1352.095 where: short stacking energy: -569.351 Base-Backbone interact. energy: 3.155 local terms energy: -639.576370 where: bonds (distance) C4'-P energy: -107.079 bonds (distance) P-C4' energy: -127.883 flat angles C4'-P-C4' energy: -149.030 flat angles P-C4'-P energy: -85.152 tors. eta vs tors. theta energy: -170.433 Dist. restrs. and SS energy: 4.834 (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: 345 Temperature: 1.150000 Total energy: -1901.709263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.709263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.616316 (E_RNA) where: Base-Base interactions energy: -1296.309 where: short stacking energy: -549.300 Base-Backbone interact. energy: -1.530 local terms energy: -611.776984 where: bonds (distance) C4'-P energy: -105.318 bonds (distance) P-C4' energy: -115.589 flat angles C4'-P-C4' energy: -132.493 flat angles P-C4'-P energy: -92.660 tors. eta vs tors. theta energy: -165.717 Dist. restrs. and SS energy: 7.907 (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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1641.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.310970 (E_RNA) where: Base-Base interactions energy: -1090.681 where: short stacking energy: -508.095 Base-Backbone interact. energy: -2.519 local terms energy: -551.110536 where: bonds (distance) C4'-P energy: -89.154 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -125.313 flat angles P-C4'-P energy: -79.651 tors. eta vs tors. theta energy: -133.499 Dist. restrs. and SS energy: 2.920 (S_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: 345 Temperature: 1.250000 Total energy: -1547.427204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.427204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.688673 (E_RNA) where: Base-Base interactions energy: -1019.228 where: short stacking energy: -449.237 Base-Backbone interact. energy: -0.493 local terms energy: -535.967630 where: bonds (distance) C4'-P energy: -102.595 bonds (distance) P-C4' energy: -129.530 flat angles C4'-P-C4' energy: -131.865 flat angles P-C4'-P energy: -73.656 tors. eta vs tors. theta energy: -98.322 Dist. restrs. and SS energy: 8.261 (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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1396.060229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.060229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.492782 (E_RNA) where: Base-Base interactions energy: -910.940 where: short stacking energy: -413.086 Base-Backbone interact. energy: -1.500 local terms energy: -491.052505 where: bonds (distance) C4'-P energy: -97.296 bonds (distance) P-C4' energy: -116.303 flat angles C4'-P-C4' energy: -116.584 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -87.506 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1241.937751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.937751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.113076 (E_RNA) where: Base-Base interactions energy: -803.510 where: short stacking energy: -347.767 Base-Backbone interact. energy: -1.791 local terms energy: -455.811760 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -112.219 flat angles C4'-P-C4' energy: -117.115 flat angles P-C4'-P energy: -58.722 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 19.175 (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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2434.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.069912 (E_RNA) where: Base-Base interactions energy: -1672.195 where: short stacking energy: -696.489 Base-Backbone interact. energy: -0.567 local terms energy: -764.307480 where: bonds (distance) C4'-P energy: -137.446 bonds (distance) P-C4' energy: -131.269 flat angles C4'-P-C4' energy: -163.004 flat angles P-C4'-P energy: -115.488 tors. eta vs tors. theta energy: -217.100 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2325.623892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.623892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.540044 (E_RNA) where: Base-Base interactions energy: -1591.175 where: short stacking energy: -663.237 Base-Backbone interact. energy: -2.696 local terms energy: -739.668319 where: bonds (distance) C4'-P energy: -119.672 bonds (distance) P-C4' energy: -133.685 flat angles C4'-P-C4' energy: -164.483 flat angles P-C4'-P energy: -99.871 tors. eta vs tors. theta energy: -221.958 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2193.565684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.565684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.912541 (E_RNA) where: Base-Base interactions energy: -1484.715 where: short stacking energy: -658.198 Base-Backbone interact. energy: -5.260 local terms energy: -704.937365 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -129.355 flat angles C4'-P-C4' energy: -149.029 flat angles P-C4'-P energy: -100.806 tors. eta vs tors. theta energy: -208.004 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2093.104109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.104109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.019108 (E_RNA) where: Base-Base interactions energy: -1437.912 where: short stacking energy: -594.594 Base-Backbone interact. energy: -0.612 local terms energy: -656.495105 where: bonds (distance) C4'-P energy: -121.551 bonds (distance) P-C4' energy: -127.680 flat angles C4'-P-C4' energy: -131.802 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -176.710 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1996.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.112115 (E_RNA) where: Base-Base interactions energy: -1374.679 where: short stacking energy: -567.310 Base-Backbone interact. energy: -3.581 local terms energy: -620.852019 where: bonds (distance) C4'-P energy: -123.242 bonds (distance) P-C4' energy: -117.547 flat angles C4'-P-C4' energy: -137.900 flat angles P-C4'-P energy: -85.090 tors. eta vs tors. theta energy: -157.074 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1911.989663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.989663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.678672 (E_RNA) where: Base-Base interactions energy: -1286.913 where: short stacking energy: -543.695 Base-Backbone interact. energy: -3.981 local terms energy: -626.784522 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -123.395 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -76.983 tors. eta vs tors. theta energy: -168.312 Dist. restrs. and SS energy: 5.689 (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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1612.166048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.166048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.875465 (E_RNA) where: Base-Base interactions energy: -1077.280 where: short stacking energy: -454.984 Base-Backbone interact. energy: -3.015 local terms energy: -535.580328 where: bonds (distance) C4'-P energy: -125.648 bonds (distance) P-C4' energy: -111.268 flat angles C4'-P-C4' energy: -119.699 flat angles P-C4'-P energy: -77.956 tors. eta vs tors. theta energy: -101.008 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1601.338244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.338244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.405991 (E_RNA) where: Base-Base interactions energy: -1075.637 where: short stacking energy: -463.072 Base-Backbone interact. energy: -3.312 local terms energy: -528.456790 where: bonds (distance) C4'-P energy: -123.266 bonds (distance) P-C4' energy: -102.969 flat angles C4'-P-C4' energy: -107.130 flat angles P-C4'-P energy: -78.238 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 6.068 (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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1303.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.467034 (E_RNA) where: Base-Base interactions energy: -824.631 where: short stacking energy: -327.881 Base-Backbone interact. energy: -3.293 local terms energy: -484.542894 where: bonds (distance) C4'-P energy: -118.246 bonds (distance) P-C4' energy: -102.374 flat angles C4'-P-C4' energy: -124.779 flat angles P-C4'-P energy: -81.188 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 9.300 (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: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1339.462023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.462023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.412752 (E_RNA) where: Base-Base interactions energy: -857.264 where: short stacking energy: -373.791 Base-Backbone interact. energy: -2.499 local terms energy: -488.650230 where: bonds (distance) C4'-P energy: -111.130 bonds (distance) P-C4' energy: -115.980 flat angles C4'-P-C4' energy: -112.915 flat angles P-C4'-P energy: -74.262 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2444.432971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.432971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.548666 (E_RNA) where: Base-Base interactions energy: -1697.361 where: short stacking energy: -728.322 Base-Backbone interact. energy: -1.970 local terms energy: -746.217483 where: bonds (distance) C4'-P energy: -125.568 bonds (distance) P-C4' energy: -140.716 flat angles C4'-P-C4' energy: -156.261 flat angles P-C4'-P energy: -103.963 tors. eta vs tors. theta energy: -219.710 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2308.588416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.588416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.985511 (E_RNA) where: Base-Base interactions energy: -1576.815 where: short stacking energy: -671.132 Base-Backbone interact. energy: 0.326 local terms energy: -741.496502 where: bonds (distance) C4'-P energy: -132.342 bonds (distance) P-C4' energy: -133.759 flat angles C4'-P-C4' energy: -151.372 flat angles P-C4'-P energy: -109.195 tors. eta vs tors. theta energy: -214.828 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2190.184584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.184584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.658875 (E_RNA) where: Base-Base interactions energy: -1480.815 where: short stacking energy: -618.004 Base-Backbone interact. energy: 2.166 local terms energy: -714.009208 where: bonds (distance) C4'-P energy: -127.192 bonds (distance) P-C4' energy: -144.631 flat angles C4'-P-C4' energy: -150.312 flat angles P-C4'-P energy: -98.561 tors. eta vs tors. theta energy: -193.312 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2074.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.183551 (E_RNA) where: Base-Base interactions energy: -1400.126 where: short stacking energy: -588.618 Base-Backbone interact. energy: -1.363 local terms energy: -676.693843 where: bonds (distance) C4'-P energy: -116.257 bonds (distance) P-C4' energy: -145.669 flat angles C4'-P-C4' energy: -146.701 flat angles P-C4'-P energy: -98.379 tors. eta vs tors. theta energy: -169.688 Dist. restrs. and SS energy: 4.082 (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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2049.837110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.837110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.625873 (E_RNA) where: Base-Base interactions energy: -1442.024 where: short stacking energy: -597.742 Base-Backbone interact. energy: -0.208 local terms energy: -610.394015 where: bonds (distance) C4'-P energy: -104.982 bonds (distance) P-C4' energy: -126.269 flat angles C4'-P-C4' energy: -115.377 flat angles P-C4'-P energy: -89.822 tors. eta vs tors. theta energy: -173.944 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1930.330681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.330681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.947602 (E_RNA) where: Base-Base interactions energy: -1281.529 where: short stacking energy: -556.254 Base-Backbone interact. energy: -3.011 local terms energy: -652.407530 where: bonds (distance) C4'-P energy: -116.433 bonds (distance) P-C4' energy: -108.588 flat angles C4'-P-C4' energy: -149.233 flat angles P-C4'-P energy: -99.428 tors. eta vs tors. theta energy: -178.726 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1652.984856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.984856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.701600 (E_RNA) where: Base-Base interactions energy: -1110.226 where: short stacking energy: -434.105 Base-Backbone interact. energy: 0.208 local terms energy: -546.684201 where: bonds (distance) C4'-P energy: -106.511 bonds (distance) P-C4' energy: -112.743 flat angles C4'-P-C4' energy: -124.139 flat angles P-C4'-P energy: -79.009 tors. eta vs tors. theta energy: -124.283 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1551.863903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.863903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.485270 (E_RNA) where: Base-Base interactions energy: -1009.188 where: short stacking energy: -433.707 Base-Backbone interact. energy: 0.168 local terms energy: -553.465310 where: bonds (distance) C4'-P energy: -113.546 bonds (distance) P-C4' energy: -111.929 flat angles C4'-P-C4' energy: -116.188 flat angles P-C4'-P energy: -88.545 tors. eta vs tors. theta energy: -123.258 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1332.638561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.638561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.505490 (E_RNA) where: Base-Base interactions energy: -869.752 where: short stacking energy: -353.786 Base-Backbone interact. energy: -1.556 local terms energy: -468.197920 where: bonds (distance) C4'-P energy: -106.503 bonds (distance) P-C4' energy: -108.201 flat angles C4'-P-C4' energy: -127.184 flat angles P-C4'-P energy: -62.590 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1326.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.174046 (E_RNA) where: Base-Base interactions energy: -885.695 where: short stacking energy: -398.331 Base-Backbone interact. energy: 6.022 local terms energy: -459.500526 where: bonds (distance) C4'-P energy: -87.969 bonds (distance) P-C4' energy: -108.717 flat angles C4'-P-C4' energy: -115.201 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2467.627256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.627256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.024509 (E_RNA) where: Base-Base interactions energy: -1681.272 where: short stacking energy: -710.774 Base-Backbone interact. energy: 1.985 local terms energy: -790.737276 where: bonds (distance) C4'-P energy: -134.010 bonds (distance) P-C4' energy: -136.750 flat angles C4'-P-C4' energy: -174.826 flat angles P-C4'-P energy: -112.580 tors. eta vs tors. theta energy: -232.571 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2305.247930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.305014 (E_RNA) where: Base-Base interactions energy: -1578.342 where: short stacking energy: -672.592 Base-Backbone interact. energy: -3.818 local terms energy: -733.144446 where: bonds (distance) C4'-P energy: -125.261 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -160.010 flat angles P-C4'-P energy: -106.154 tors. eta vs tors. theta energy: -209.769 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2229.562859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.562859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.125033 (E_RNA) where: Base-Base interactions energy: -1510.565 where: short stacking energy: -653.873 Base-Backbone interact. energy: -3.840 local terms energy: -716.719450 where: bonds (distance) C4'-P energy: -125.889 bonds (distance) P-C4' energy: -134.057 flat angles C4'-P-C4' energy: -141.666 flat angles P-C4'-P energy: -104.794 tors. eta vs tors. theta energy: -210.314 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2065.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.707104 (E_RNA) where: Base-Base interactions energy: -1398.622 where: short stacking energy: -574.917 Base-Backbone interact. energy: -4.928 local terms energy: -664.157633 where: bonds (distance) C4'-P energy: -120.465 bonds (distance) P-C4' energy: -130.742 flat angles C4'-P-C4' energy: -143.102 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -169.382 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2016.322192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.322192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.748290 (E_RNA) where: Base-Base interactions energy: -1351.749 where: short stacking energy: -542.798 Base-Backbone interact. energy: 2.663 local terms energy: -669.662046 where: bonds (distance) C4'-P energy: -121.510 bonds (distance) P-C4' energy: -138.673 flat angles C4'-P-C4' energy: -135.985 flat angles P-C4'-P energy: -107.294 tors. eta vs tors. theta energy: -166.200 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1901.564035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.343901 (E_RNA) where: Base-Base interactions energy: -1271.075 where: short stacking energy: -568.522 Base-Backbone interact. energy: -0.554 local terms energy: -632.714670 where: bonds (distance) C4'-P energy: -126.562 bonds (distance) P-C4' energy: -130.736 flat angles C4'-P-C4' energy: -130.228 flat angles P-C4'-P energy: -70.175 tors. eta vs tors. theta energy: -175.013 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1588.628945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.628945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.220130 (E_RNA) where: Base-Base interactions energy: -1052.345 where: short stacking energy: -445.687 Base-Backbone interact. energy: -1.749 local terms energy: -538.126334 where: bonds (distance) C4'-P energy: -109.369 bonds (distance) P-C4' energy: -124.296 flat angles C4'-P-C4' energy: -116.791 flat angles P-C4'-P energy: -74.777 tors. eta vs tors. theta energy: -112.894 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1436.657492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.657492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.342732 (E_RNA) where: Base-Base interactions energy: -956.107 where: short stacking energy: -388.217 Base-Backbone interact. energy: 2.363 local terms energy: -493.598594 where: bonds (distance) C4'-P energy: -96.852 bonds (distance) P-C4' energy: -110.883 flat angles C4'-P-C4' energy: -127.533 flat angles P-C4'-P energy: -71.678 tors. eta vs tors. theta energy: -86.652 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1404.321858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.321858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.064874 (E_RNA) where: Base-Base interactions energy: -904.732 where: short stacking energy: -405.483 Base-Backbone interact. energy: 2.016 local terms energy: -512.348571 where: bonds (distance) C4'-P energy: -108.854 bonds (distance) P-C4' energy: -116.436 flat angles C4'-P-C4' energy: -108.195 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -107.602 Dist. restrs. and SS energy: 10.743 (S_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: 348 Temperature: 1.350000 Total energy: -1238.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.659756 (E_RNA) where: Base-Base interactions energy: -771.415 where: short stacking energy: -330.717 Base-Backbone interact. energy: -1.904 local terms energy: -471.340338 where: bonds (distance) C4'-P energy: -110.341 bonds (distance) P-C4' energy: -121.661 flat angles C4'-P-C4' energy: -106.805 flat angles P-C4'-P energy: -80.505 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2443.259893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.259893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.847305 (E_RNA) where: Base-Base interactions energy: -1663.035 where: short stacking energy: -738.256 Base-Backbone interact. energy: -2.758 local terms energy: -779.053675 where: bonds (distance) C4'-P energy: -128.215 bonds (distance) P-C4' energy: -142.134 flat angles C4'-P-C4' energy: -164.836 flat angles P-C4'-P energy: -115.507 tors. eta vs tors. theta energy: -228.361 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2304.268556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.268556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.074888 (E_RNA) where: Base-Base interactions energy: -1568.681 where: short stacking energy: -672.359 Base-Backbone interact. energy: -6.651 local terms energy: -736.742971 where: bonds (distance) C4'-P energy: -136.632 bonds (distance) P-C4' energy: -140.366 flat angles C4'-P-C4' energy: -151.717 flat angles P-C4'-P energy: -94.029 tors. eta vs tors. theta energy: -213.999 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2176.942708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.942708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.505364 (E_RNA) where: Base-Base interactions energy: -1449.490 where: short stacking energy: -648.811 Base-Backbone interact. energy: 1.426 local terms energy: -730.441242 where: bonds (distance) C4'-P energy: -132.386 bonds (distance) P-C4' energy: -142.023 flat angles C4'-P-C4' energy: -154.530 flat angles P-C4'-P energy: -101.405 tors. eta vs tors. theta energy: -200.097 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2084.700517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.700517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.675761 (E_RNA) where: Base-Base interactions energy: -1420.083 where: short stacking energy: -617.378 Base-Backbone interact. energy: -1.368 local terms energy: -670.224611 where: bonds (distance) C4'-P energy: -126.620 bonds (distance) P-C4' energy: -114.171 flat angles C4'-P-C4' energy: -138.306 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -193.237 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1992.151751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.151751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.835366 (E_RNA) where: Base-Base interactions energy: -1378.940 where: short stacking energy: -548.376 Base-Backbone interact. energy: 2.735 local terms energy: -618.630015 where: bonds (distance) C4'-P energy: -129.160 bonds (distance) P-C4' energy: -116.813 flat angles C4'-P-C4' energy: -116.878 flat angles P-C4'-P energy: -102.683 tors. eta vs tors. theta energy: -153.095 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1840.482059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.482059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.251932 (E_RNA) where: Base-Base interactions energy: -1210.973 where: short stacking energy: -523.308 Base-Backbone interact. energy: -1.282 local terms energy: -631.997555 where: bonds (distance) C4'-P energy: -124.284 bonds (distance) P-C4' energy: -117.751 flat angles C4'-P-C4' energy: -142.460 flat angles P-C4'-P energy: -88.477 tors. eta vs tors. theta energy: -159.025 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1629.137348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.137348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.340225 (E_RNA) where: Base-Base interactions energy: -1109.651 where: short stacking energy: -461.325 Base-Backbone interact. energy: 2.932 local terms energy: -524.620844 where: bonds (distance) C4'-P energy: -110.954 bonds (distance) P-C4' energy: -123.030 flat angles C4'-P-C4' energy: -117.643 flat angles P-C4'-P energy: -64.198 tors. eta vs tors. theta energy: -108.797 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1511.070180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.070180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.377562 (E_RNA) where: Base-Base interactions energy: -975.195 where: short stacking energy: -407.240 Base-Backbone interact. energy: -4.182 local terms energy: -539.000840 where: bonds (distance) C4'-P energy: -115.982 bonds (distance) P-C4' energy: -116.979 flat angles C4'-P-C4' energy: -114.854 flat angles P-C4'-P energy: -83.667 tors. eta vs tors. theta energy: -107.519 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1387.756391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.756391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.605868 (E_RNA) where: Base-Base interactions energy: -914.255 where: short stacking energy: -387.655 Base-Backbone interact. energy: 4.798 local terms energy: -487.148347 where: bonds (distance) C4'-P energy: -130.025 bonds (distance) P-C4' energy: -89.783 flat angles C4'-P-C4' energy: -124.223 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -83.258 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1226.287122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.287122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.868237 (E_RNA) where: Base-Base interactions energy: -778.660 where: short stacking energy: -328.995 Base-Backbone interact. energy: 2.549 local terms energy: -461.757084 where: bonds (distance) C4'-P energy: -106.665 bonds (distance) P-C4' energy: -112.172 flat angles C4'-P-C4' energy: -112.560 flat angles P-C4'-P energy: -68.964 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 11.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2420.375754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.375754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.701577 (E_RNA) where: Base-Base interactions energy: -1649.453 where: short stacking energy: -707.605 Base-Backbone interact. energy: -1.495 local terms energy: -770.752836 where: bonds (distance) C4'-P energy: -143.556 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -169.505 flat angles P-C4'-P energy: -101.532 tors. eta vs tors. theta energy: -218.781 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2304.700778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.700778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.510413 (E_RNA) where: Base-Base interactions energy: -1616.002 where: short stacking energy: -655.812 Base-Backbone interact. energy: -2.339 local terms energy: -696.169535 where: bonds (distance) C4'-P energy: -121.968 bonds (distance) P-C4' energy: -134.196 flat angles C4'-P-C4' energy: -151.283 flat angles P-C4'-P energy: -91.803 tors. eta vs tors. theta energy: -196.919 Dist. restrs. and SS energy: 9.810 (S_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: 350 Temperature: 1.000000 Total energy: -2158.674644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.674644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.978204 (E_RNA) where: Base-Base interactions energy: -1450.055 where: short stacking energy: -609.568 Base-Backbone interact. energy: -5.050 local terms energy: -705.873618 where: bonds (distance) C4'-P energy: -119.934 bonds (distance) P-C4' energy: -130.140 flat angles C4'-P-C4' energy: -153.020 flat angles P-C4'-P energy: -113.332 tors. eta vs tors. theta energy: -189.448 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2075.814941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.814941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.351663 (E_RNA) where: Base-Base interactions energy: -1408.438 where: short stacking energy: -566.574 Base-Backbone interact. energy: -2.109 local terms energy: -669.804877 where: bonds (distance) C4'-P energy: -123.223 bonds (distance) P-C4' energy: -133.087 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -108.519 tors. eta vs tors. theta energy: -164.568 Dist. restrs. and SS energy: 4.537 (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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2033.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.557645 (E_RNA) where: Base-Base interactions energy: -1386.694 where: short stacking energy: -553.578 Base-Backbone interact. energy: -4.459 local terms energy: -644.405054 where: bonds (distance) C4'-P energy: -134.100 bonds (distance) P-C4' energy: -124.078 flat angles C4'-P-C4' energy: -130.487 flat angles P-C4'-P energy: -89.262 tors. eta vs tors. theta energy: -166.479 Dist. restrs. and SS energy: 1.715 (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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1806.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.907815 (E_RNA) where: Base-Base interactions energy: -1236.966 where: short stacking energy: -530.961 Base-Backbone interact. energy: 0.115 local terms energy: -572.057127 where: bonds (distance) C4'-P energy: -85.860 bonds (distance) P-C4' energy: -119.825 flat angles C4'-P-C4' energy: -133.352 flat angles P-C4'-P energy: -73.769 tors. eta vs tors. theta energy: -159.251 Dist. restrs. and SS energy: 2.100 (S_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: 350 Temperature: 1.200000 Total energy: -1667.890563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.890563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.544218 (E_RNA) where: Base-Base interactions energy: -1066.873 where: short stacking energy: -478.014 Base-Backbone interact. energy: -3.079 local terms energy: -600.592190 where: bonds (distance) C4'-P energy: -137.888 bonds (distance) P-C4' energy: -121.661 flat angles C4'-P-C4' energy: -135.494 flat angles P-C4'-P energy: -76.108 tors. eta vs tors. theta energy: -129.441 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1474.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.469781 (E_RNA) where: Base-Base interactions energy: -982.232 where: short stacking energy: -402.352 Base-Backbone interact. energy: -4.601 local terms energy: -493.636011 where: bonds (distance) C4'-P energy: -114.222 bonds (distance) P-C4' energy: -98.637 flat angles C4'-P-C4' energy: -105.338 flat angles P-C4'-P energy: -77.603 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1299.703303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.703303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.153156 (E_RNA) where: Base-Base interactions energy: -845.540 where: short stacking energy: -348.541 Base-Backbone interact. energy: -4.905 local terms energy: -463.707304 where: bonds (distance) C4'-P energy: -115.543 bonds (distance) P-C4' energy: -120.070 flat angles C4'-P-C4' energy: -108.468 flat angles P-C4'-P energy: -58.343 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 14.450 (S_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: 350 Temperature: 1.350000 Total energy: -1268.668053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.668053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.123105 (E_RNA) where: Base-Base interactions energy: -809.508 where: short stacking energy: -338.408 Base-Backbone interact. energy: -0.775 local terms energy: -471.840393 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -118.514 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2434.745917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.311906 (E_RNA) where: Base-Base interactions energy: -1647.396 where: short stacking energy: -703.773 Base-Backbone interact. energy: -2.747 local terms energy: -786.169515 where: bonds (distance) C4'-P energy: -146.165 bonds (distance) P-C4' energy: -144.720 flat angles C4'-P-C4' energy: -151.703 flat angles P-C4'-P energy: -115.153 tors. eta vs tors. theta energy: -228.428 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2345.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.326909 (E_RNA) where: Base-Base interactions energy: -1605.684 where: short stacking energy: -661.097 Base-Backbone interact. energy: -0.826 local terms energy: -746.816774 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -145.844 flat angles C4'-P-C4' energy: -153.537 flat angles P-C4'-P energy: -108.390 tors. eta vs tors. theta energy: -206.563 Dist. restrs. and SS energy: 7.791 (S_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: 351 Temperature: 1.000000 Total energy: -2185.450451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.450451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.532601 (E_RNA) where: Base-Base interactions energy: -1492.754 where: short stacking energy: -631.466 Base-Backbone interact. energy: 0.074 local terms energy: -693.852440 where: bonds (distance) C4'-P energy: -131.778 bonds (distance) P-C4' energy: -126.488 flat angles C4'-P-C4' energy: -149.689 flat angles P-C4'-P energy: -80.195 tors. eta vs tors. theta energy: -205.702 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2059.258661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.373372 (E_RNA) where: Base-Base interactions energy: -1380.906 where: short stacking energy: -581.567 Base-Backbone interact. energy: -0.837 local terms energy: -683.630948 where: bonds (distance) C4'-P energy: -132.759 bonds (distance) P-C4' energy: -131.167 flat angles C4'-P-C4' energy: -141.373 flat angles P-C4'-P energy: -93.306 tors. eta vs tors. theta energy: -185.026 Dist. restrs. and SS energy: 6.115 (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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1990.974349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.974349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.906649 (E_RNA) where: Base-Base interactions energy: -1358.337 where: short stacking energy: -551.324 Base-Backbone interact. energy: 4.250 local terms energy: -638.819972 where: bonds (distance) C4'-P energy: -116.543 bonds (distance) P-C4' energy: -129.400 flat angles C4'-P-C4' energy: -144.772 flat angles P-C4'-P energy: -86.052 tors. eta vs tors. theta energy: -162.053 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1767.361029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.361029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.637453 (E_RNA) where: Base-Base interactions energy: -1150.920 where: short stacking energy: -503.241 Base-Backbone interact. energy: -0.425 local terms energy: -618.292478 where: bonds (distance) C4'-P energy: -113.156 bonds (distance) P-C4' energy: -125.812 flat angles C4'-P-C4' energy: -134.606 flat angles P-C4'-P energy: -89.202 tors. eta vs tors. theta energy: -155.516 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1605.229067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.229067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.600645 (E_RNA) where: Base-Base interactions energy: -1055.789 where: short stacking energy: -470.019 Base-Backbone interact. energy: 3.136 local terms energy: -553.948063 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -112.758 flat angles C4'-P-C4' energy: -133.473 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -135.024 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1487.329618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.329618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.855661 (E_RNA) where: Base-Base interactions energy: -972.898 where: short stacking energy: -413.290 Base-Backbone interact. energy: 0.612 local terms energy: -520.568907 where: bonds (distance) C4'-P energy: -91.437 bonds (distance) P-C4' energy: -102.706 flat angles C4'-P-C4' energy: -139.779 flat angles P-C4'-P energy: -84.395 tors. eta vs tors. theta energy: -102.252 Dist. restrs. and SS energy: 5.526 (S_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: 351 Temperature: 1.300000 Total energy: -1359.486979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.486979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.490768 (E_RNA) where: Base-Base interactions energy: -884.809 where: short stacking energy: -359.841 Base-Backbone interact. energy: -2.551 local terms energy: -486.130724 where: bonds (distance) C4'-P energy: -89.797 bonds (distance) P-C4' energy: -123.208 flat angles C4'-P-C4' energy: -128.493 flat angles P-C4'-P energy: -68.515 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 14.004 (S_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: 351 Temperature: 1.350000 Total energy: -1266.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.356074 (E_RNA) where: Base-Base interactions energy: -818.097 where: short stacking energy: -363.368 Base-Backbone interact. energy: 5.553 local terms energy: -465.812546 where: bonds (distance) C4'-P energy: -99.650 bonds (distance) P-C4' energy: -94.601 flat angles C4'-P-C4' energy: -124.205 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2429.678301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.492576 (E_RNA) where: Base-Base interactions energy: -1698.802 where: short stacking energy: -716.036 Base-Backbone interact. energy: -5.139 local terms energy: -726.551681 where: bonds (distance) C4'-P energy: -142.819 bonds (distance) P-C4' energy: -128.371 flat angles C4'-P-C4' energy: -146.167 flat angles P-C4'-P energy: -85.984 tors. eta vs tors. theta energy: -223.211 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2352.822075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.822075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.443902 (E_RNA) where: Base-Base interactions energy: -1632.100 where: short stacking energy: -706.483 Base-Backbone interact. energy: -2.645 local terms energy: -728.698865 where: bonds (distance) C4'-P energy: -137.280 bonds (distance) P-C4' energy: -123.272 flat angles C4'-P-C4' energy: -152.396 flat angles P-C4'-P energy: -98.667 tors. eta vs tors. theta energy: -217.084 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2182.514726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.514726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.112301 (E_RNA) where: Base-Base interactions energy: -1475.472 where: short stacking energy: -626.454 Base-Backbone interact. energy: -5.472 local terms energy: -703.168286 where: bonds (distance) C4'-P energy: -139.014 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -147.645 flat angles P-C4'-P energy: -104.898 tors. eta vs tors. theta energy: -183.994 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2048.336224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.336224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.070122 (E_RNA) where: Base-Base interactions energy: -1357.215 where: short stacking energy: -563.383 Base-Backbone interact. energy: -4.330 local terms energy: -692.524824 where: bonds (distance) C4'-P energy: -128.878 bonds (distance) P-C4' energy: -131.003 flat angles C4'-P-C4' energy: -156.701 flat angles P-C4'-P energy: -103.775 tors. eta vs tors. theta energy: -172.167 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1997.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.598625 (E_RNA) where: Base-Base interactions energy: -1353.053 where: short stacking energy: -571.656 Base-Backbone interact. energy: -2.479 local terms energy: -644.066286 where: bonds (distance) C4'-P energy: -123.013 bonds (distance) P-C4' energy: -125.345 flat angles C4'-P-C4' energy: -146.884 flat angles P-C4'-P energy: -85.076 tors. eta vs tors. theta energy: -163.747 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1840.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.250188 (E_RNA) where: Base-Base interactions energy: -1227.334 where: short stacking energy: -526.334 Base-Backbone interact. energy: -1.516 local terms energy: -614.400231 where: bonds (distance) C4'-P energy: -133.141 bonds (distance) P-C4' energy: -108.737 flat angles C4'-P-C4' energy: -141.635 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -156.108 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1618.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.626629 (E_RNA) where: Base-Base interactions energy: -1079.001 where: short stacking energy: -452.289 Base-Backbone interact. energy: -1.286 local terms energy: -539.340119 where: bonds (distance) C4'-P energy: -102.222 bonds (distance) P-C4' energy: -135.548 flat angles C4'-P-C4' energy: -128.445 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -116.834 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1439.380737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.380737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.050717 (E_RNA) where: Base-Base interactions energy: -917.466 where: short stacking energy: -391.604 Base-Backbone interact. energy: 0.532 local terms energy: -534.116019 where: bonds (distance) C4'-P energy: -113.229 bonds (distance) P-C4' energy: -112.999 flat angles C4'-P-C4' energy: -137.158 flat angles P-C4'-P energy: -77.352 tors. eta vs tors. theta energy: -93.378 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1349.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.906410 (E_RNA) where: Base-Base interactions energy: -878.488 where: short stacking energy: -384.228 Base-Backbone interact. energy: 11.437 local terms energy: -496.856331 where: bonds (distance) C4'-P energy: -131.684 bonds (distance) P-C4' energy: -111.017 flat angles C4'-P-C4' energy: -119.369 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -77.856 Dist. restrs. and SS energy: 14.884 (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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1318.781305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.781305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.536114 (E_RNA) where: Base-Base interactions energy: -844.868 where: short stacking energy: -345.114 Base-Backbone interact. energy: -3.885 local terms energy: -473.783548 where: bonds (distance) C4'-P energy: -105.504 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2437.466058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.466058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.803361 (E_RNA) where: Base-Base interactions energy: -1663.734 where: short stacking energy: -698.275 Base-Backbone interact. energy: -1.688 local terms energy: -773.381703 where: bonds (distance) C4'-P energy: -121.931 bonds (distance) P-C4' energy: -145.234 flat angles C4'-P-C4' energy: -167.627 flat angles P-C4'-P energy: -109.906 tors. eta vs tors. theta energy: -228.683 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2325.023580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.023580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.386533 (E_RNA) where: Base-Base interactions energy: -1612.494 where: short stacking energy: -637.758 Base-Backbone interact. energy: -1.872 local terms energy: -720.020022 where: bonds (distance) C4'-P energy: -132.027 bonds (distance) P-C4' energy: -139.017 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -107.770 tors. eta vs tors. theta energy: -194.583 Dist. restrs. and SS energy: 9.363 (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: 353 Temperature: 1.000000 Total energy: -2164.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.341141 (E_RNA) where: Base-Base interactions energy: -1452.494 where: short stacking energy: -624.198 Base-Backbone interact. energy: 0.117 local terms energy: -713.963708 where: bonds (distance) C4'-P energy: -132.974 bonds (distance) P-C4' energy: -139.498 flat angles C4'-P-C4' energy: -141.743 flat angles P-C4'-P energy: -93.796 tors. eta vs tors. theta energy: -205.953 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2038.018834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.890447 (E_RNA) where: Base-Base interactions energy: -1380.055 where: short stacking energy: -581.833 Base-Backbone interact. energy: -2.407 local terms energy: -659.428449 where: bonds (distance) C4'-P energy: -107.375 bonds (distance) P-C4' energy: -138.762 flat angles C4'-P-C4' energy: -141.230 flat angles P-C4'-P energy: -99.109 tors. eta vs tors. theta energy: -172.952 Dist. restrs. and SS energy: 3.872 (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: 353 Temperature: 1.100000 Total energy: -1996.468705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.468705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.705719 (E_RNA) where: Base-Base interactions energy: -1346.256 where: short stacking energy: -581.878 Base-Backbone interact. energy: -2.658 local terms energy: -652.792254 where: bonds (distance) C4'-P energy: -119.611 bonds (distance) P-C4' energy: -123.496 flat angles C4'-P-C4' energy: -140.442 flat angles P-C4'-P energy: -88.350 tors. eta vs tors. theta energy: -180.893 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1847.341177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.341177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.828345 (E_RNA) where: Base-Base interactions energy: -1227.539 where: short stacking energy: -541.799 Base-Backbone interact. energy: -2.431 local terms energy: -618.858626 where: bonds (distance) C4'-P energy: -101.093 bonds (distance) P-C4' energy: -130.296 flat angles C4'-P-C4' energy: -130.573 flat angles P-C4'-P energy: -96.834 tors. eta vs tors. theta energy: -160.063 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1617.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.213984 (E_RNA) where: Base-Base interactions energy: -1067.767 where: short stacking energy: -466.806 Base-Backbone interact. energy: 2.017 local terms energy: -560.463704 where: bonds (distance) C4'-P energy: -112.161 bonds (distance) P-C4' energy: -119.222 flat angles C4'-P-C4' energy: -126.572 flat angles P-C4'-P energy: -82.817 tors. eta vs tors. theta energy: -119.692 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1424.531300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.531300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.185307 (E_RNA) where: Base-Base interactions energy: -933.845 where: short stacking energy: -385.646 Base-Backbone interact. energy: -4.469 local terms energy: -498.871155 where: bonds (distance) C4'-P energy: -116.617 bonds (distance) P-C4' energy: -121.260 flat angles C4'-P-C4' energy: -113.499 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -91.829 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1350.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.277654 (E_RNA) where: Base-Base interactions energy: -882.996 where: short stacking energy: -373.172 Base-Backbone interact. energy: -3.985 local terms energy: -479.296548 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -113.837 flat angles C4'-P-C4' energy: -114.468 flat angles P-C4'-P energy: -85.317 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1324.884103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.884103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.792929 (E_RNA) where: Base-Base interactions energy: -871.308 where: short stacking energy: -371.046 Base-Backbone interact. energy: 5.859 local terms energy: -464.343418 where: bonds (distance) C4'-P energy: -113.578 bonds (distance) P-C4' energy: -101.287 flat angles C4'-P-C4' energy: -111.356 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2435.807216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.173559 (E_RNA) where: Base-Base interactions energy: -1669.096 where: short stacking energy: -720.619 Base-Backbone interact. energy: -5.673 local terms energy: -763.404678 where: bonds (distance) C4'-P energy: -130.696 bonds (distance) P-C4' energy: -137.755 flat angles C4'-P-C4' energy: -163.278 flat angles P-C4'-P energy: -106.836 tors. eta vs tors. theta energy: -224.839 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2338.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.373203 (E_RNA) where: Base-Base interactions energy: -1615.277 where: short stacking energy: -658.785 Base-Backbone interact. energy: -4.719 local terms energy: -726.377250 where: bonds (distance) C4'-P energy: -141.071 bonds (distance) P-C4' energy: -133.075 flat angles C4'-P-C4' energy: -157.149 flat angles P-C4'-P energy: -100.809 tors. eta vs tors. theta energy: -194.273 Dist. restrs. and SS energy: 8.071 (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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2211.657913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.657913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.083162 (E_RNA) where: Base-Base interactions energy: -1501.482 where: short stacking energy: -667.811 Base-Backbone interact. energy: -1.696 local terms energy: -709.905076 where: bonds (distance) C4'-P energy: -104.256 bonds (distance) P-C4' energy: -136.035 flat angles C4'-P-C4' energy: -158.930 flat angles P-C4'-P energy: -116.110 tors. eta vs tors. theta energy: -194.574 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2061.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.515595 (E_RNA) where: Base-Base interactions energy: -1395.711 where: short stacking energy: -572.772 Base-Backbone interact. energy: -4.189 local terms energy: -663.615972 where: bonds (distance) C4'-P energy: -127.260 bonds (distance) P-C4' energy: -127.212 flat angles C4'-P-C4' energy: -153.426 flat angles P-C4'-P energy: -90.472 tors. eta vs tors. theta energy: -165.246 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1969.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.635497 (E_RNA) where: Base-Base interactions energy: -1332.461 where: short stacking energy: -552.492 Base-Backbone interact. energy: 0.927 local terms energy: -642.102399 where: bonds (distance) C4'-P energy: -128.242 bonds (distance) P-C4' energy: -111.540 flat angles C4'-P-C4' energy: -138.199 flat angles P-C4'-P energy: -99.043 tors. eta vs tors. theta energy: -165.078 Dist. restrs. and SS energy: 4.414 (S_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: -1847.079919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.079919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.363259 (E_RNA) where: Base-Base interactions energy: -1244.743 where: short stacking energy: -533.649 Base-Backbone interact. energy: -0.275 local terms energy: -603.345849 where: bonds (distance) C4'-P energy: -115.963 bonds (distance) P-C4' energy: -123.841 flat angles C4'-P-C4' energy: -135.645 flat angles P-C4'-P energy: -75.217 tors. eta vs tors. theta energy: -152.679 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1658.608833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.608833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.477690 (E_RNA) where: Base-Base interactions energy: -1112.118 where: short stacking energy: -469.306 Base-Backbone interact. energy: -4.337 local terms energy: -544.022220 where: bonds (distance) C4'-P energy: -110.659 bonds (distance) P-C4' energy: -110.889 flat angles C4'-P-C4' energy: -130.579 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -107.977 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1388.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.543293 (E_RNA) where: Base-Base interactions energy: -905.205 where: short stacking energy: -395.413 Base-Backbone interact. energy: 6.152 local terms energy: -503.490427 where: bonds (distance) C4'-P energy: -101.631 bonds (distance) P-C4' energy: -121.909 flat angles C4'-P-C4' energy: -127.895 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: 13.849 (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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1346.412091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.412091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.245854 (E_RNA) where: Base-Base interactions energy: -868.743 where: short stacking energy: -355.174 Base-Backbone interact. energy: -0.243 local terms energy: -483.259643 where: bonds (distance) C4'-P energy: -114.334 bonds (distance) P-C4' energy: -125.586 flat angles C4'-P-C4' energy: -121.813 flat angles P-C4'-P energy: -55.841 tors. eta vs tors. theta energy: -65.686 Dist. restrs. and SS energy: 5.834 (S_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: 354 Temperature: 1.350000 Total energy: -1323.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.614445 (E_RNA) where: Base-Base interactions energy: -856.622 where: short stacking energy: -357.645 Base-Backbone interact. energy: -0.941 local terms energy: -472.052032 where: bonds (distance) C4'-P energy: -111.921 bonds (distance) P-C4' energy: -108.382 flat angles C4'-P-C4' energy: -97.051 flat angles P-C4'-P energy: -60.490 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 5.944 (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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2421.737587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.737587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.936548 (E_RNA) where: Base-Base interactions energy: -1667.202 where: short stacking energy: -718.570 Base-Backbone interact. energy: -3.543 local terms energy: -752.191777 where: bonds (distance) C4'-P energy: -136.589 bonds (distance) P-C4' energy: -118.911 flat angles C4'-P-C4' energy: -160.935 flat angles P-C4'-P energy: -110.568 tors. eta vs tors. theta energy: -225.189 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2318.251210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.251210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.449981 (E_RNA) where: Base-Base interactions energy: -1570.645 where: short stacking energy: -681.099 Base-Backbone interact. energy: -2.413 local terms energy: -757.392504 where: bonds (distance) C4'-P energy: -148.906 bonds (distance) P-C4' energy: -131.197 flat angles C4'-P-C4' energy: -158.151 flat angles P-C4'-P energy: -108.081 tors. eta vs tors. theta energy: -211.058 Dist. restrs. and SS energy: 12.199 (S_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: 355 Temperature: 1.000000 Total energy: -2183.308073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.308073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.436610 (E_RNA) where: Base-Base interactions energy: -1479.163 where: short stacking energy: -646.348 Base-Backbone interact. energy: -1.674 local terms energy: -704.599927 where: bonds (distance) C4'-P energy: -137.535 bonds (distance) P-C4' energy: -116.262 flat angles C4'-P-C4' energy: -159.354 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -196.929 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2125.300650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.300650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.533259 (E_RNA) where: Base-Base interactions energy: -1436.386 where: short stacking energy: -559.558 Base-Backbone interact. energy: -7.023 local terms energy: -684.124321 where: bonds (distance) C4'-P energy: -123.098 bonds (distance) P-C4' energy: -152.631 flat angles C4'-P-C4' energy: -139.943 flat angles P-C4'-P energy: -101.094 tors. eta vs tors. theta energy: -167.358 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1984.375917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.375917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.799686 (E_RNA) where: Base-Base interactions energy: -1359.368 where: short stacking energy: -559.563 Base-Backbone interact. energy: -1.984 local terms energy: -628.447707 where: bonds (distance) C4'-P energy: -126.185 bonds (distance) P-C4' energy: -115.781 flat angles C4'-P-C4' energy: -129.801 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -178.116 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1770.871638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.871638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.587925 (E_RNA) where: Base-Base interactions energy: -1148.090 where: short stacking energy: -496.984 Base-Backbone interact. energy: -0.009 local terms energy: -625.489021 where: bonds (distance) C4'-P energy: -109.510 bonds (distance) P-C4' energy: -143.471 flat angles C4'-P-C4' energy: -143.955 flat angles P-C4'-P energy: -90.873 tors. eta vs tors. theta energy: -137.680 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1645.960351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.005809 (E_RNA) where: Base-Base interactions energy: -1095.843 where: short stacking energy: -473.793 Base-Backbone interact. energy: 6.822 local terms energy: -558.984487 where: bonds (distance) C4'-P energy: -97.576 bonds (distance) P-C4' energy: -119.514 flat angles C4'-P-C4' energy: -121.823 flat angles P-C4'-P energy: -87.263 tors. eta vs tors. theta energy: -132.809 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1470.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.477636 (E_RNA) where: Base-Base interactions energy: -985.189 where: short stacking energy: -444.355 Base-Backbone interact. energy: 2.164 local terms energy: -491.452625 where: bonds (distance) C4'-P energy: -94.702 bonds (distance) P-C4' energy: -112.729 flat angles C4'-P-C4' energy: -110.117 flat angles P-C4'-P energy: -71.100 tors. eta vs tors. theta energy: -102.805 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1408.758444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.758444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.518629 (E_RNA) where: Base-Base interactions energy: -932.964 where: short stacking energy: -388.542 Base-Backbone interact. energy: -0.162 local terms energy: -480.392391 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -100.466 flat angles C4'-P-C4' energy: -107.459 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -102.028 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1336.961191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.961191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.809007 (E_RNA) where: Base-Base interactions energy: -835.510 where: short stacking energy: -335.722 Base-Backbone interact. energy: 2.969 local terms energy: -510.267757 where: bonds (distance) C4'-P energy: -124.027 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -113.069 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2384.322932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.322932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.992370 (E_RNA) where: Base-Base interactions energy: -1629.385 where: short stacking energy: -700.223 Base-Backbone interact. energy: -3.073 local terms energy: -753.534142 where: bonds (distance) C4'-P energy: -137.304 bonds (distance) P-C4' energy: -129.355 flat angles C4'-P-C4' energy: -153.444 flat angles P-C4'-P energy: -114.811 tors. eta vs tors. theta energy: -218.621 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2271.074316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.074316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.376397 (E_RNA) where: Base-Base interactions energy: -1549.891 where: short stacking energy: -628.759 Base-Backbone interact. energy: -4.941 local terms energy: -725.544183 where: bonds (distance) C4'-P energy: -122.018 bonds (distance) P-C4' energy: -139.987 flat angles C4'-P-C4' energy: -158.204 flat angles P-C4'-P energy: -107.055 tors. eta vs tors. theta energy: -198.280 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2168.824095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.923562 (E_RNA) where: Base-Base interactions energy: -1454.318 where: short stacking energy: -634.581 Base-Backbone interact. energy: 0.001 local terms energy: -716.606062 where: bonds (distance) C4'-P energy: -142.101 bonds (distance) P-C4' energy: -144.078 flat angles C4'-P-C4' energy: -150.169 flat angles P-C4'-P energy: -85.725 tors. eta vs tors. theta energy: -194.533 Dist. restrs. and SS energy: 2.099 (S_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: 356 Temperature: 1.050000 Total energy: -2106.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.259570 (E_RNA) where: Base-Base interactions energy: -1426.576 where: short stacking energy: -581.576 Base-Backbone interact. energy: -2.159 local terms energy: -680.524129 where: bonds (distance) C4'-P energy: -137.002 bonds (distance) P-C4' energy: -128.896 flat angles C4'-P-C4' energy: -150.992 flat angles P-C4'-P energy: -91.095 tors. eta vs tors. theta energy: -172.539 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1959.845655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.845655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.484113 (E_RNA) where: Base-Base interactions energy: -1295.229 where: short stacking energy: -567.513 Base-Backbone interact. energy: -3.999 local terms energy: -662.255756 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -136.961 flat angles C4'-P-C4' energy: -146.509 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -169.327 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1762.522389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.010192 (E_RNA) where: Base-Base interactions energy: -1164.131 where: short stacking energy: -506.207 Base-Backbone interact. energy: 1.157 local terms energy: -602.036155 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -134.562 flat angles C4'-P-C4' energy: -136.264 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -139.112 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1710.088564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.088564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.479689 (E_RNA) where: Base-Base interactions energy: -1139.157 where: short stacking energy: -494.702 Base-Backbone interact. energy: -5.040 local terms energy: -568.282615 where: bonds (distance) C4'-P energy: -120.887 bonds (distance) P-C4' energy: -121.804 flat angles C4'-P-C4' energy: -134.808 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -118.481 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1516.189317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.189317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.847677 (E_RNA) where: Base-Base interactions energy: -975.491 where: short stacking energy: -431.071 Base-Backbone interact. energy: -1.084 local terms energy: -545.273077 where: bonds (distance) C4'-P energy: -115.651 bonds (distance) P-C4' energy: -110.426 flat angles C4'-P-C4' energy: -135.938 flat angles P-C4'-P energy: -76.664 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1366.575120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.575120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.101683 (E_RNA) where: Base-Base interactions energy: -890.143 where: short stacking energy: -357.882 Base-Backbone interact. energy: 3.818 local terms energy: -484.777152 where: bonds (distance) C4'-P energy: -101.058 bonds (distance) P-C4' energy: -107.405 flat angles C4'-P-C4' energy: -119.975 flat angles P-C4'-P energy: -75.343 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1312.815228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.815228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.161011 (E_RNA) where: Base-Base interactions energy: -862.887 where: short stacking energy: -346.730 Base-Backbone interact. energy: 0.582 local terms energy: -461.856454 where: bonds (distance) C4'-P energy: -107.694 bonds (distance) P-C4' energy: -114.551 flat angles C4'-P-C4' energy: -115.977 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2441.119249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.119249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.921273 (E_RNA) where: Base-Base interactions energy: -1681.237 where: short stacking energy: -722.784 Base-Backbone interact. energy: -2.816 local terms energy: -757.868793 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -135.685 flat angles C4'-P-C4' energy: -168.312 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -218.331 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2306.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.153705 (E_RNA) where: Base-Base interactions energy: -1593.863 where: short stacking energy: -680.805 Base-Backbone interact. energy: 2.259 local terms energy: -724.549562 where: bonds (distance) C4'-P energy: -133.304 bonds (distance) P-C4' energy: -140.456 flat angles C4'-P-C4' energy: -144.042 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -207.381 Dist. restrs. and SS energy: 9.172 (S_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: 357 Temperature: 1.000000 Total energy: -2179.306888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.306888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.554575 (E_RNA) where: Base-Base interactions energy: -1456.831 where: short stacking energy: -652.560 Base-Backbone interact. energy: 0.643 local terms energy: -724.366419 where: bonds (distance) C4'-P energy: -130.835 bonds (distance) P-C4' energy: -133.140 flat angles C4'-P-C4' energy: -159.170 flat angles P-C4'-P energy: -105.175 tors. eta vs tors. theta energy: -196.046 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2139.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.813719 (E_RNA) where: Base-Base interactions energy: -1430.307 where: short stacking energy: -640.703 Base-Backbone interact. energy: -2.823 local terms energy: -707.682793 where: bonds (distance) C4'-P energy: -144.449 bonds (distance) P-C4' energy: -119.098 flat angles C4'-P-C4' energy: -155.544 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -205.018 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1969.693881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.693881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.648305 (E_RNA) where: Base-Base interactions energy: -1306.938 where: short stacking energy: -575.048 Base-Backbone interact. energy: 0.894 local terms energy: -665.604287 where: bonds (distance) C4'-P energy: -108.993 bonds (distance) P-C4' energy: -134.477 flat angles C4'-P-C4' energy: -151.313 flat angles P-C4'-P energy: -91.092 tors. eta vs tors. theta energy: -179.730 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1778.239311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.239311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.508023 (E_RNA) where: Base-Base interactions energy: -1164.217 where: short stacking energy: -514.468 Base-Backbone interact. energy: -2.069 local terms energy: -613.221850 where: bonds (distance) C4'-P energy: -104.671 bonds (distance) P-C4' energy: -130.912 flat angles C4'-P-C4' energy: -135.947 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -154.432 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1701.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.395311 (E_RNA) where: Base-Base interactions energy: -1136.585 where: short stacking energy: -480.745 Base-Backbone interact. energy: -2.442 local terms energy: -566.368589 where: bonds (distance) C4'-P energy: -104.631 bonds (distance) P-C4' energy: -123.018 flat angles C4'-P-C4' energy: -141.130 flat angles P-C4'-P energy: -67.205 tors. eta vs tors. theta energy: -130.385 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1513.186672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.186672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.404983 (E_RNA) where: Base-Base interactions energy: -991.754 where: short stacking energy: -434.811 Base-Backbone interact. energy: -2.312 local terms energy: -525.339150 where: bonds (distance) C4'-P energy: -95.712 bonds (distance) P-C4' energy: -124.126 flat angles C4'-P-C4' energy: -119.774 flat angles P-C4'-P energy: -69.658 tors. eta vs tors. theta energy: -116.069 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1432.327024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.327024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.120633 (E_RNA) where: Base-Base interactions energy: -983.702 where: short stacking energy: -390.505 Base-Backbone interact. energy: 0.349 local terms energy: -450.767538 where: bonds (distance) C4'-P energy: -113.764 bonds (distance) P-C4' energy: -86.843 flat angles C4'-P-C4' energy: -107.633 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1308.375829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.375829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.201116 (E_RNA) where: Base-Base interactions energy: -848.292 where: short stacking energy: -388.333 Base-Backbone interact. energy: -2.010 local terms energy: -470.898517 where: bonds (distance) C4'-P energy: -105.802 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -98.382 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -86.752 Dist. restrs. and SS energy: 12.825 (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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2437.703214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.703214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.467146 (E_RNA) where: Base-Base interactions energy: -1665.667 where: short stacking energy: -714.407 Base-Backbone interact. energy: -1.969 local terms energy: -771.831817 where: bonds (distance) C4'-P energy: -140.542 bonds (distance) P-C4' energy: -137.105 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -116.728 tors. eta vs tors. theta energy: -223.698 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2294.049815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.049815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.041042 (E_RNA) where: Base-Base interactions energy: -1563.475 where: short stacking energy: -641.384 Base-Backbone interact. energy: -4.973 local terms energy: -733.593015 where: bonds (distance) C4'-P energy: -126.038 bonds (distance) P-C4' energy: -143.037 flat angles C4'-P-C4' energy: -152.726 flat angles P-C4'-P energy: -105.546 tors. eta vs tors. theta energy: -206.246 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2192.265356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.265356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.906754 (E_RNA) where: Base-Base interactions energy: -1486.163 where: short stacking energy: -656.290 Base-Backbone interact. energy: -2.177 local terms energy: -705.567146 where: bonds (distance) C4'-P energy: -122.268 bonds (distance) P-C4' energy: -138.435 flat angles C4'-P-C4' energy: -157.013 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -203.990 Dist. restrs. and SS energy: 1.641 (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: 358 Temperature: 1.050000 Total energy: -2113.237071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.237071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.899244 (E_RNA) where: Base-Base interactions energy: -1428.481 where: short stacking energy: -585.333 Base-Backbone interact. energy: -0.773 local terms energy: -686.645540 where: bonds (distance) C4'-P energy: -125.968 bonds (distance) P-C4' energy: -124.217 flat angles C4'-P-C4' energy: -151.889 flat angles P-C4'-P energy: -110.965 tors. eta vs tors. theta energy: -173.607 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2000.582384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.582384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.090919 (E_RNA) where: Base-Base interactions energy: -1361.001 where: short stacking energy: -580.065 Base-Backbone interact. energy: -2.388 local terms energy: -639.701290 where: bonds (distance) C4'-P energy: -116.525 bonds (distance) P-C4' energy: -129.088 flat angles C4'-P-C4' energy: -138.292 flat angles P-C4'-P energy: -92.515 tors. eta vs tors. theta energy: -163.281 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1802.648234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.648234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.473124 (E_RNA) where: Base-Base interactions energy: -1194.776 where: short stacking energy: -509.275 Base-Backbone interact. energy: 2.789 local terms energy: -612.486539 where: bonds (distance) C4'-P energy: -122.365 bonds (distance) P-C4' energy: -127.081 flat angles C4'-P-C4' energy: -125.285 flat angles P-C4'-P energy: -81.706 tors. eta vs tors. theta energy: -156.050 Dist. restrs. and SS energy: 1.825 (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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1744.903727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.903727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.976881 (E_RNA) where: Base-Base interactions energy: -1150.759 where: short stacking energy: -474.611 Base-Backbone interact. energy: -0.560 local terms energy: -596.657888 where: bonds (distance) C4'-P energy: -121.639 bonds (distance) P-C4' energy: -132.563 flat angles C4'-P-C4' energy: -122.165 flat angles P-C4'-P energy: -80.933 tors. eta vs tors. theta energy: -139.359 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1495.844776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.844776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.235400 (E_RNA) where: Base-Base interactions energy: -983.484 where: short stacking energy: -398.446 Base-Backbone interact. energy: -5.356 local terms energy: -514.395348 where: bonds (distance) C4'-P energy: -115.423 bonds (distance) P-C4' energy: -129.030 flat angles C4'-P-C4' energy: -121.305 flat angles P-C4'-P energy: -61.548 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1392.734194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.734194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.840430 (E_RNA) where: Base-Base interactions energy: -885.384 where: short stacking energy: -374.966 Base-Backbone interact. energy: -1.367 local terms energy: -512.089898 where: bonds (distance) C4'-P energy: -114.669 bonds (distance) P-C4' energy: -112.034 flat angles C4'-P-C4' energy: -114.512 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -94.141 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1236.193397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.457438 (E_RNA) where: Base-Base interactions energy: -800.799 where: short stacking energy: -316.176 Base-Backbone interact. energy: 0.245 local terms energy: -451.903525 where: bonds (distance) C4'-P energy: -105.417 bonds (distance) P-C4' energy: -103.647 flat angles C4'-P-C4' energy: -100.263 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2453.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.177818 (E_RNA) where: Base-Base interactions energy: -1674.437 where: short stacking energy: -717.963 Base-Backbone interact. energy: -5.612 local terms energy: -775.129250 where: bonds (distance) C4'-P energy: -138.306 bonds (distance) P-C4' energy: -136.080 flat angles C4'-P-C4' energy: -162.852 flat angles P-C4'-P energy: -116.427 tors. eta vs tors. theta energy: -221.464 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2330.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.197500 (E_RNA) where: Base-Base interactions energy: -1590.797 where: short stacking energy: -668.204 Base-Backbone interact. energy: -1.950 local terms energy: -748.450479 where: bonds (distance) C4'-P energy: -138.896 bonds (distance) P-C4' energy: -139.619 flat angles C4'-P-C4' energy: -163.671 flat angles P-C4'-P energy: -91.921 tors. eta vs tors. theta energy: -214.344 Dist. restrs. and SS energy: 10.389 (S_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: 359 Temperature: 1.000000 Total energy: -2241.039553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.039553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.903501 (E_RNA) where: Base-Base interactions energy: -1510.504 where: short stacking energy: -649.443 Base-Backbone interact. energy: -1.723 local terms energy: -730.676647 where: bonds (distance) C4'-P energy: -137.346 bonds (distance) P-C4' energy: -128.093 flat angles C4'-P-C4' energy: -159.189 flat angles P-C4'-P energy: -99.594 tors. eta vs tors. theta energy: -206.454 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2101.898750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.898750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.963591 (E_RNA) where: Base-Base interactions energy: -1421.205 where: short stacking energy: -611.208 Base-Backbone interact. energy: 0.234 local terms energy: -683.993016 where: bonds (distance) C4'-P energy: -143.839 bonds (distance) P-C4' energy: -113.656 flat angles C4'-P-C4' energy: -146.763 flat angles P-C4'-P energy: -90.386 tors. eta vs tors. theta energy: -189.349 Dist. restrs. and SS energy: 3.065 (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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2029.385521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.385521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.519052 (E_RNA) where: Base-Base interactions energy: -1371.073 where: short stacking energy: -586.423 Base-Backbone interact. energy: -1.083 local terms energy: -658.362832 where: bonds (distance) C4'-P energy: -117.757 bonds (distance) P-C4' energy: -144.694 flat angles C4'-P-C4' energy: -151.506 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -175.300 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1773.811629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.811629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.567122 (E_RNA) where: Base-Base interactions energy: -1177.096 where: short stacking energy: -500.291 Base-Backbone interact. energy: -4.413 local terms energy: -594.058272 where: bonds (distance) C4'-P energy: -132.992 bonds (distance) P-C4' energy: -126.059 flat angles C4'-P-C4' energy: -123.696 flat angles P-C4'-P energy: -83.955 tors. eta vs tors. theta energy: -127.357 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1677.946146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.946146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.623226 (E_RNA) where: Base-Base interactions energy: -1105.493 where: short stacking energy: -476.644 Base-Backbone interact. energy: -1.630 local terms energy: -575.499629 where: bonds (distance) C4'-P energy: -108.704 bonds (distance) P-C4' energy: -123.711 flat angles C4'-P-C4' energy: -134.990 flat angles P-C4'-P energy: -87.567 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1473.033487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.033487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.498062 (E_RNA) where: Base-Base interactions energy: -959.406 where: short stacking energy: -420.367 Base-Backbone interact. energy: -1.239 local terms energy: -516.853249 where: bonds (distance) C4'-P energy: -100.033 bonds (distance) P-C4' energy: -100.044 flat angles C4'-P-C4' energy: -129.555 flat angles P-C4'-P energy: -87.472 tors. eta vs tors. theta energy: -99.749 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1358.629870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.629870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.706513 (E_RNA) where: Base-Base interactions energy: -889.941 where: short stacking energy: -362.220 Base-Backbone interact. energy: 2.147 local terms energy: -472.912308 where: bonds (distance) C4'-P energy: -96.028 bonds (distance) P-C4' energy: -103.920 flat angles C4'-P-C4' energy: -117.821 flat angles P-C4'-P energy: -83.735 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1237.636975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.636975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.356787 (E_RNA) where: Base-Base interactions energy: -786.300 where: short stacking energy: -347.931 Base-Backbone interact. energy: -0.160 local terms energy: -468.897263 where: bonds (distance) C4'-P energy: -99.743 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -111.112 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -80.639 Dist. restrs. and SS energy: 17.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2444.569283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.569283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.529912 (E_RNA) where: Base-Base interactions energy: -1666.706 where: short stacking energy: -690.736 Base-Backbone interact. energy: -5.381 local terms energy: -773.443284 where: bonds (distance) C4'-P energy: -138.348 bonds (distance) P-C4' energy: -143.075 flat angles C4'-P-C4' energy: -161.281 flat angles P-C4'-P energy: -111.180 tors. eta vs tors. theta energy: -219.558 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2323.848809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.848809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.486763 (E_RNA) where: Base-Base interactions energy: -1612.392 where: short stacking energy: -682.525 Base-Backbone interact. energy: -2.334 local terms energy: -718.760855 where: bonds (distance) C4'-P energy: -126.715 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -149.453 flat angles P-C4'-P energy: -104.461 tors. eta vs tors. theta energy: -211.462 Dist. restrs. and SS energy: 9.638 (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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2232.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.629934 (E_RNA) where: Base-Base interactions energy: -1516.304 where: short stacking energy: -644.797 Base-Backbone interact. energy: -2.420 local terms energy: -715.906222 where: bonds (distance) C4'-P energy: -130.087 bonds (distance) P-C4' energy: -126.749 flat angles C4'-P-C4' energy: -155.251 flat angles P-C4'-P energy: -95.171 tors. eta vs tors. theta energy: -208.647 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2107.238867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.238867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.325647 (E_RNA) where: Base-Base interactions energy: -1425.142 where: short stacking energy: -608.739 Base-Backbone interact. energy: -2.939 local terms energy: -681.243925 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -132.232 flat angles C4'-P-C4' energy: -145.546 flat angles P-C4'-P energy: -94.448 tors. eta vs tors. theta energy: -182.127 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1999.141381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.141381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.399170 (E_RNA) where: Base-Base interactions energy: -1350.603 where: short stacking energy: -578.060 Base-Backbone interact. energy: -4.565 local terms energy: -645.232033 where: bonds (distance) C4'-P energy: -121.464 bonds (distance) P-C4' energy: -114.243 flat angles C4'-P-C4' energy: -142.378 flat angles P-C4'-P energy: -102.668 tors. eta vs tors. theta energy: -164.479 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1705.833820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.833820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.313993 (E_RNA) where: Base-Base interactions energy: -1120.275 where: short stacking energy: -484.979 Base-Backbone interact. energy: -2.355 local terms energy: -584.684469 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -133.668 flat angles P-C4'-P energy: -97.986 tors. eta vs tors. theta energy: -125.571 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1742.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.348238 (E_RNA) where: Base-Base interactions energy: -1180.292 where: short stacking energy: -471.170 Base-Backbone interact. energy: -2.086 local terms energy: -560.970297 where: bonds (distance) C4'-P energy: -109.921 bonds (distance) P-C4' energy: -127.724 flat angles C4'-P-C4' energy: -126.558 flat angles P-C4'-P energy: -71.610 tors. eta vs tors. theta energy: -125.158 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1528.940968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.940968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.839085 (E_RNA) where: Base-Base interactions energy: -1027.892 where: short stacking energy: -407.519 Base-Backbone interact. energy: -2.553 local terms energy: -502.393902 where: bonds (distance) C4'-P energy: -99.833 bonds (distance) P-C4' energy: -131.757 flat angles C4'-P-C4' energy: -108.888 flat angles P-C4'-P energy: -67.573 tors. eta vs tors. theta energy: -94.343 Dist. restrs. and SS energy: 3.898 (S_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: 360 Temperature: 1.300000 Total energy: -1480.051496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.051496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.401319 (E_RNA) where: Base-Base interactions energy: -965.645 where: short stacking energy: -411.806 Base-Backbone interact. energy: 6.617 local terms energy: -525.373711 where: bonds (distance) C4'-P energy: -100.442 bonds (distance) P-C4' energy: -111.983 flat angles C4'-P-C4' energy: -127.076 flat angles P-C4'-P energy: -71.734 tors. eta vs tors. theta energy: -114.138 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1263.194093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.194093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.861487 (E_RNA) where: Base-Base interactions energy: -791.198 where: short stacking energy: -346.754 Base-Backbone interact. energy: -2.832 local terms energy: -475.831569 where: bonds (distance) C4'-P energy: -114.137 bonds (distance) P-C4' energy: -116.454 flat angles C4'-P-C4' energy: -98.348 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2429.439278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.439278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.254205 (E_RNA) where: Base-Base interactions energy: -1653.928 where: short stacking energy: -709.680 Base-Backbone interact. energy: -3.584 local terms energy: -772.742226 where: bonds (distance) C4'-P energy: -146.783 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -154.724 flat angles P-C4'-P energy: -105.532 tors. eta vs tors. theta energy: -224.259 Dist. restrs. and SS energy: 0.815 (S_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: 361 Temperature: 0.950000 Total energy: -2336.137468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.137468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.173230 (E_RNA) where: Base-Base interactions energy: -1595.079 where: short stacking energy: -690.444 Base-Backbone interact. energy: -4.767 local terms energy: -743.328024 where: bonds (distance) C4'-P energy: -132.378 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -155.365 flat angles P-C4'-P energy: -102.431 tors. eta vs tors. theta energy: -217.293 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2185.828129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.828129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.477749 (E_RNA) where: Base-Base interactions energy: -1483.755 where: short stacking energy: -647.553 Base-Backbone interact. energy: 2.779 local terms energy: -707.501978 where: bonds (distance) C4'-P energy: -127.523 bonds (distance) P-C4' energy: -134.426 flat angles C4'-P-C4' energy: -145.748 flat angles P-C4'-P energy: -91.809 tors. eta vs tors. theta energy: -207.996 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2087.208837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.208837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.952990 (E_RNA) where: Base-Base interactions energy: -1387.780 where: short stacking energy: -598.879 Base-Backbone interact. energy: -3.704 local terms energy: -699.468666 where: bonds (distance) C4'-P energy: -132.279 bonds (distance) P-C4' energy: -134.986 flat angles C4'-P-C4' energy: -140.737 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -192.771 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2023.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.852517 (E_RNA) where: Base-Base interactions energy: -1358.347 where: short stacking energy: -581.318 Base-Backbone interact. energy: -1.367 local terms energy: -667.138314 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -139.381 flat angles C4'-P-C4' energy: -140.475 flat angles P-C4'-P energy: -86.788 tors. eta vs tors. theta energy: -174.790 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1699.415390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.415390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.540772 (E_RNA) where: Base-Base interactions energy: -1110.167 where: short stacking energy: -487.574 Base-Backbone interact. energy: -5.879 local terms energy: -585.494436 where: bonds (distance) C4'-P energy: -112.714 bonds (distance) P-C4' energy: -111.070 flat angles C4'-P-C4' energy: -142.379 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -135.086 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1704.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.009977 (E_RNA) where: Base-Base interactions energy: -1142.417 where: short stacking energy: -475.050 Base-Backbone interact. energy: 2.318 local terms energy: -566.911399 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -110.075 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -133.214 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1527.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.061502 (E_RNA) where: Base-Base interactions energy: -984.144 where: short stacking energy: -412.333 Base-Backbone interact. energy: 4.458 local terms energy: -553.375680 where: bonds (distance) C4'-P energy: -109.923 bonds (distance) P-C4' energy: -136.322 flat angles C4'-P-C4' energy: -139.703 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1362.720273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.720273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.234024 (E_RNA) where: Base-Base interactions energy: -898.437 where: short stacking energy: -379.185 Base-Backbone interact. energy: 4.843 local terms energy: -479.640392 where: bonds (distance) C4'-P energy: -123.500 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -117.325 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: 10.514 (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: 361 Temperature: 1.350000 Total energy: -1327.100387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.100387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.386515 (E_RNA) where: Base-Base interactions energy: -841.016 where: short stacking energy: -346.313 Base-Backbone interact. energy: 5.833 local terms energy: -499.203528 where: bonds (distance) C4'-P energy: -117.555 bonds (distance) P-C4' energy: -115.668 flat angles C4'-P-C4' energy: -134.329 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2420.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.315517 (E_RNA) where: Base-Base interactions energy: -1676.460 where: short stacking energy: -709.471 Base-Backbone interact. energy: 3.361 local terms energy: -749.216968 where: bonds (distance) C4'-P energy: -131.809 bonds (distance) P-C4' energy: -135.494 flat angles C4'-P-C4' energy: -159.261 flat angles P-C4'-P energy: -94.186 tors. eta vs tors. theta energy: -228.468 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2332.452340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.452340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.390540 (E_RNA) where: Base-Base interactions energy: -1582.835 where: short stacking energy: -687.776 Base-Backbone interact. energy: -0.371 local terms energy: -757.184935 where: bonds (distance) C4'-P energy: -138.083 bonds (distance) P-C4' energy: -135.921 flat angles C4'-P-C4' energy: -163.102 flat angles P-C4'-P energy: -109.502 tors. eta vs tors. theta energy: -210.577 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2176.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.268099 (E_RNA) where: Base-Base interactions energy: -1469.063 where: short stacking energy: -632.194 Base-Backbone interact. energy: 3.428 local terms energy: -711.632851 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -131.156 flat angles C4'-P-C4' energy: -147.902 flat angles P-C4'-P energy: -106.092 tors. eta vs tors. theta energy: -201.477 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2105.948843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.948843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.420459 (E_RNA) where: Base-Base interactions energy: -1450.455 where: short stacking energy: -614.173 Base-Backbone interact. energy: -7.260 local terms energy: -652.706114 where: bonds (distance) C4'-P energy: -113.269 bonds (distance) P-C4' energy: -113.045 flat angles C4'-P-C4' energy: -139.233 flat angles P-C4'-P energy: -109.133 tors. eta vs tors. theta energy: -178.026 Dist. restrs. and SS energy: 4.472 (S_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: 362 Temperature: 1.100000 Total energy: -2001.197814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.197814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.012149 (E_RNA) where: Base-Base interactions energy: -1335.841 where: short stacking energy: -572.490 Base-Backbone interact. energy: -1.654 local terms energy: -666.517398 where: bonds (distance) C4'-P energy: -122.359 bonds (distance) P-C4' energy: -135.210 flat angles C4'-P-C4' energy: -146.281 flat angles P-C4'-P energy: -99.403 tors. eta vs tors. theta energy: -163.265 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1685.211562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.211562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.364591 (E_RNA) where: Base-Base interactions energy: -1101.361 where: short stacking energy: -458.162 Base-Backbone interact. energy: -2.049 local terms energy: -582.954335 where: bonds (distance) C4'-P energy: -109.706 bonds (distance) P-C4' energy: -129.605 flat angles C4'-P-C4' energy: -138.502 flat angles P-C4'-P energy: -85.443 tors. eta vs tors. theta energy: -119.697 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1717.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.901655 (E_RNA) where: Base-Base interactions energy: -1180.955 where: short stacking energy: -517.569 Base-Backbone interact. energy: -0.632 local terms energy: -537.314556 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -120.492 flat angles C4'-P-C4' energy: -104.008 flat angles P-C4'-P energy: -79.160 tors. eta vs tors. theta energy: -147.245 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1538.559975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.559975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.687979 (E_RNA) where: Base-Base interactions energy: -1000.949 where: short stacking energy: -413.566 Base-Backbone interact. energy: -1.677 local terms energy: -539.061590 where: bonds (distance) C4'-P energy: -118.591 bonds (distance) P-C4' energy: -111.269 flat angles C4'-P-C4' energy: -131.350 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -112.152 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1375.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.441213 (E_RNA) where: Base-Base interactions energy: -890.711 where: short stacking energy: -373.211 Base-Backbone interact. energy: -1.523 local terms energy: -493.207642 where: bonds (distance) C4'-P energy: -110.349 bonds (distance) P-C4' energy: -104.448 flat angles C4'-P-C4' energy: -123.255 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 9.589 (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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1285.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.593843 (E_RNA) where: Base-Base interactions energy: -842.460 where: short stacking energy: -353.363 Base-Backbone interact. energy: -1.231 local terms energy: -457.902501 where: bonds (distance) C4'-P energy: -97.447 bonds (distance) P-C4' energy: -93.985 flat angles C4'-P-C4' energy: -144.533 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2454.931847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.931847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.502619 (E_RNA) where: Base-Base interactions energy: -1686.924 where: short stacking energy: -738.943 Base-Backbone interact. energy: -0.837 local terms energy: -768.741563 where: bonds (distance) C4'-P energy: -147.991 bonds (distance) P-C4' energy: -139.756 flat angles C4'-P-C4' energy: -163.813 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -227.835 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2384.917736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.917736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.474266 (E_RNA) where: Base-Base interactions energy: -1635.125 where: short stacking energy: -696.881 Base-Backbone interact. energy: -2.219 local terms energy: -753.130305 where: bonds (distance) C4'-P energy: -140.263 bonds (distance) P-C4' energy: -136.527 flat angles C4'-P-C4' energy: -153.330 flat angles P-C4'-P energy: -108.244 tors. eta vs tors. theta energy: -214.765 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2192.821064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.821064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.751556 (E_RNA) where: Base-Base interactions energy: -1480.357 where: short stacking energy: -637.397 Base-Backbone interact. energy: -4.299 local terms energy: -710.095205 where: bonds (distance) C4'-P energy: -126.418 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -159.980 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -195.546 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2131.426585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.396796 (E_RNA) where: Base-Base interactions energy: -1446.477 where: short stacking energy: -616.699 Base-Backbone interact. energy: -4.403 local terms energy: -687.516788 where: bonds (distance) C4'-P energy: -117.370 bonds (distance) P-C4' energy: -132.832 flat angles C4'-P-C4' energy: -150.992 flat angles P-C4'-P energy: -100.875 tors. eta vs tors. theta energy: -185.448 Dist. restrs. and SS energy: 6.970 (S_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: 363 Temperature: 1.100000 Total energy: -1972.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.416987 (E_RNA) where: Base-Base interactions energy: -1342.634 where: short stacking energy: -538.177 Base-Backbone interact. energy: 2.280 local terms energy: -634.062745 where: bonds (distance) C4'-P energy: -128.606 bonds (distance) P-C4' energy: -110.790 flat angles C4'-P-C4' energy: -137.913 flat angles P-C4'-P energy: -97.598 tors. eta vs tors. theta energy: -159.156 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1760.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.697554 (E_RNA) where: Base-Base interactions energy: -1182.004 where: short stacking energy: -514.005 Base-Backbone interact. energy: 0.733 local terms energy: -581.426556 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -113.080 flat angles C4'-P-C4' energy: -140.830 flat angles P-C4'-P energy: -77.394 tors. eta vs tors. theta energy: -133.821 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1676.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.681658 (E_RNA) where: Base-Base interactions energy: -1130.610 where: short stacking energy: -476.910 Base-Backbone interact. energy: 1.208 local terms energy: -549.279158 where: bonds (distance) C4'-P energy: -97.893 bonds (distance) P-C4' energy: -114.220 flat angles C4'-P-C4' energy: -131.866 flat angles P-C4'-P energy: -74.821 tors. eta vs tors. theta energy: -130.479 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1480.829277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.829277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.684921 (E_RNA) where: Base-Base interactions energy: -955.697 where: short stacking energy: -418.233 Base-Backbone interact. energy: 4.286 local terms energy: -535.273608 where: bonds (distance) C4'-P energy: -114.481 bonds (distance) P-C4' energy: -120.086 flat angles C4'-P-C4' energy: -117.709 flat angles P-C4'-P energy: -79.683 tors. eta vs tors. theta energy: -103.314 Dist. restrs. and SS energy: 5.856 (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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1333.317756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.317756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.939911 (E_RNA) where: Base-Base interactions energy: -866.256 where: short stacking energy: -344.941 Base-Backbone interact. energy: 0.106 local terms energy: -473.789949 where: bonds (distance) C4'-P energy: -95.263 bonds (distance) P-C4' energy: -99.422 flat angles C4'-P-C4' energy: -113.404 flat angles P-C4'-P energy: -74.698 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1350.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.752697 (E_RNA) where: Base-Base interactions energy: -889.836 where: short stacking energy: -389.640 Base-Backbone interact. energy: 1.350 local terms energy: -470.266402 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -101.077 flat angles C4'-P-C4' energy: -121.890 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2446.579602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.579602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.981196 (E_RNA) where: Base-Base interactions energy: -1659.727 where: short stacking energy: -708.000 Base-Backbone interact. energy: -1.139 local terms energy: -787.114507 where: bonds (distance) C4'-P energy: -139.073 bonds (distance) P-C4' energy: -138.811 flat angles C4'-P-C4' energy: -159.894 flat angles P-C4'-P energy: -118.079 tors. eta vs tors. theta energy: -231.258 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2308.122351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.122351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.970942 (E_RNA) where: Base-Base interactions energy: -1585.014 where: short stacking energy: -679.830 Base-Backbone interact. energy: -2.778 local terms energy: -726.178947 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -163.052 flat angles P-C4'-P energy: -100.012 tors. eta vs tors. theta energy: -224.294 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2194.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.312239 (E_RNA) where: Base-Base interactions energy: -1464.055 where: short stacking energy: -653.364 Base-Backbone interact. energy: -0.587 local terms energy: -731.669479 where: bonds (distance) C4'-P energy: -139.016 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -145.376 flat angles P-C4'-P energy: -98.838 tors. eta vs tors. theta energy: -209.042 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2124.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.458660 (E_RNA) where: Base-Base interactions energy: -1425.132 where: short stacking energy: -611.942 Base-Backbone interact. energy: -2.832 local terms energy: -702.493765 where: bonds (distance) C4'-P energy: -135.054 bonds (distance) P-C4' energy: -129.573 flat angles C4'-P-C4' energy: -135.096 flat angles P-C4'-P energy: -99.236 tors. eta vs tors. theta energy: -203.535 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1984.664240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.664240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.581677 (E_RNA) where: Base-Base interactions energy: -1329.623 where: short stacking energy: -570.383 Base-Backbone interact. energy: -4.113 local terms energy: -651.845424 where: bonds (distance) C4'-P energy: -128.953 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -151.704 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -170.563 Dist. restrs. and SS energy: 0.917 (S_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: -1742.942615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.942615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.798997 (E_RNA) where: Base-Base interactions energy: -1133.472 where: short stacking energy: -491.422 Base-Backbone interact. energy: 2.133 local terms energy: -613.460467 where: bonds (distance) C4'-P energy: -137.150 bonds (distance) P-C4' energy: -134.356 flat angles C4'-P-C4' energy: -122.774 flat angles P-C4'-P energy: -81.995 tors. eta vs tors. theta energy: -137.186 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1584.157417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.157417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.402310 (E_RNA) where: Base-Base interactions energy: -1038.316 where: short stacking energy: -451.661 Base-Backbone interact. energy: -0.401 local terms energy: -550.685010 where: bonds (distance) C4'-P energy: -111.735 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -123.043 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -116.497 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1445.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.580208 (E_RNA) where: Base-Base interactions energy: -963.642 where: short stacking energy: -399.483 Base-Backbone interact. energy: 4.344 local terms energy: -493.281762 where: bonds (distance) C4'-P energy: -122.239 bonds (distance) P-C4' energy: -104.404 flat angles C4'-P-C4' energy: -104.696 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -96.759 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1382.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.979829 (E_RNA) where: Base-Base interactions energy: -905.387 where: short stacking energy: -361.203 Base-Backbone interact. energy: 0.699 local terms energy: -483.292779 where: bonds (distance) C4'-P energy: -111.683 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -119.144 flat angles P-C4'-P energy: -62.447 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1314.619897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.619897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.133285 (E_RNA) where: Base-Base interactions energy: -838.700 where: short stacking energy: -353.980 Base-Backbone interact. energy: 2.757 local terms energy: -501.190655 where: bonds (distance) C4'-P energy: -119.236 bonds (distance) P-C4' energy: -119.312 flat angles C4'-P-C4' energy: -101.016 flat angles P-C4'-P energy: -76.210 tors. eta vs tors. theta energy: -85.417 Dist. restrs. and SS energy: 22.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2452.087337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.087337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.775133 (E_RNA) where: Base-Base interactions energy: -1660.039 where: short stacking energy: -711.503 Base-Backbone interact. energy: -5.661 local terms energy: -787.075591 where: bonds (distance) C4'-P energy: -134.828 bonds (distance) P-C4' energy: -152.617 flat angles C4'-P-C4' energy: -162.101 flat angles P-C4'-P energy: -99.442 tors. eta vs tors. theta energy: -238.088 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2334.186592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.186592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.895852 (E_RNA) where: Base-Base interactions energy: -1570.983 where: short stacking energy: -690.470 Base-Backbone interact. energy: -4.715 local terms energy: -765.197636 where: bonds (distance) C4'-P energy: -137.870 bonds (distance) P-C4' energy: -133.960 flat angles C4'-P-C4' energy: -150.180 flat angles P-C4'-P energy: -114.734 tors. eta vs tors. theta energy: -228.453 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2191.259362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.259362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.960079 (E_RNA) where: Base-Base interactions energy: -1487.554 where: short stacking energy: -672.607 Base-Backbone interact. energy: 3.391 local terms energy: -708.797819 where: bonds (distance) C4'-P energy: -121.337 bonds (distance) P-C4' energy: -130.191 flat angles C4'-P-C4' energy: -151.501 flat angles P-C4'-P energy: -102.246 tors. eta vs tors. theta energy: -203.523 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2101.150494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.150494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.260948 (E_RNA) where: Base-Base interactions energy: -1452.956 where: short stacking energy: -589.822 Base-Backbone interact. energy: 0.568 local terms energy: -652.873542 where: bonds (distance) C4'-P energy: -118.315 bonds (distance) P-C4' energy: -134.042 flat angles C4'-P-C4' energy: -139.293 flat angles P-C4'-P energy: -93.320 tors. eta vs tors. theta energy: -167.904 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2043.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.447626 (E_RNA) where: Base-Base interactions energy: -1377.005 where: short stacking energy: -595.054 Base-Backbone interact. energy: -4.950 local terms energy: -663.492875 where: bonds (distance) C4'-P energy: -123.415 bonds (distance) P-C4' energy: -119.876 flat angles C4'-P-C4' energy: -135.588 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -189.900 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1753.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.937562 (E_RNA) where: Base-Base interactions energy: -1156.261 where: short stacking energy: -493.004 Base-Backbone interact. energy: -5.255 local terms energy: -594.421082 where: bonds (distance) C4'-P energy: -113.786 bonds (distance) P-C4' energy: -126.694 flat angles C4'-P-C4' energy: -121.635 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -154.313 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1615.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.533453 (E_RNA) where: Base-Base interactions energy: -1070.028 where: short stacking energy: -464.671 Base-Backbone interact. energy: -0.275 local terms energy: -553.230124 where: bonds (distance) C4'-P energy: -119.484 bonds (distance) P-C4' energy: -109.665 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -81.857 tors. eta vs tors. theta energy: -126.502 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1480.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.456528 (E_RNA) where: Base-Base interactions energy: -973.904 where: short stacking energy: -414.196 Base-Backbone interact. energy: 1.035 local terms energy: -514.587538 where: bonds (distance) C4'-P energy: -106.389 bonds (distance) P-C4' energy: -130.663 flat angles C4'-P-C4' energy: -114.998 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -87.684 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1418.319688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.319688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.772542 (E_RNA) where: Base-Base interactions energy: -938.354 where: short stacking energy: -421.307 Base-Backbone interact. energy: 0.366 local terms energy: -489.784541 where: bonds (distance) C4'-P energy: -106.206 bonds (distance) P-C4' energy: -125.057 flat angles C4'-P-C4' energy: -114.950 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: 9.453 (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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1282.978088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.978088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.628327 (E_RNA) where: Base-Base interactions energy: -871.136 where: short stacking energy: -364.540 Base-Backbone interact. energy: -2.196 local terms energy: -419.295775 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -119.781 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -81.502 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2435.028977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.028977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.791082 (E_RNA) where: Base-Base interactions energy: -1667.392 where: short stacking energy: -722.001 Base-Backbone interact. energy: -5.108 local terms energy: -764.292018 where: bonds (distance) C4'-P energy: -121.666 bonds (distance) P-C4' energy: -144.563 flat angles C4'-P-C4' energy: -169.571 flat angles P-C4'-P energy: -99.358 tors. eta vs tors. theta energy: -229.135 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2345.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.467115 (E_RNA) where: Base-Base interactions energy: -1593.149 where: short stacking energy: -705.320 Base-Backbone interact. energy: -0.769 local terms energy: -758.549301 where: bonds (distance) C4'-P energy: -135.564 bonds (distance) P-C4' energy: -124.958 flat angles C4'-P-C4' energy: -159.126 flat angles P-C4'-P energy: -98.129 tors. eta vs tors. theta energy: -240.772 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2196.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.087123 (E_RNA) where: Base-Base interactions energy: -1464.988 where: short stacking energy: -636.708 Base-Backbone interact. energy: -6.007 local terms energy: -727.092418 where: bonds (distance) C4'-P energy: -127.025 bonds (distance) P-C4' energy: -151.255 flat angles C4'-P-C4' energy: -154.476 flat angles P-C4'-P energy: -97.364 tors. eta vs tors. theta energy: -196.973 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2105.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.159271 (E_RNA) where: Base-Base interactions energy: -1452.595 where: short stacking energy: -601.084 Base-Backbone interact. energy: -0.144 local terms energy: -656.420559 where: bonds (distance) C4'-P energy: -120.497 bonds (distance) P-C4' energy: -122.241 flat angles C4'-P-C4' energy: -142.925 flat angles P-C4'-P energy: -86.933 tors. eta vs tors. theta energy: -183.824 Dist. restrs. and SS energy: 3.181 (S_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: 366 Temperature: 1.100000 Total energy: -1998.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.481313 (E_RNA) where: Base-Base interactions energy: -1340.137 where: short stacking energy: -572.308 Base-Backbone interact. energy: -0.593 local terms energy: -660.750662 where: bonds (distance) C4'-P energy: -135.136 bonds (distance) P-C4' energy: -135.204 flat angles C4'-P-C4' energy: -141.389 flat angles P-C4'-P energy: -73.999 tors. eta vs tors. theta energy: -175.022 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1730.541932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.367405 (E_RNA) where: Base-Base interactions energy: -1125.243 where: short stacking energy: -530.221 Base-Backbone interact. energy: -4.879 local terms energy: -602.245174 where: bonds (distance) C4'-P energy: -121.617 bonds (distance) P-C4' energy: -111.527 flat angles C4'-P-C4' energy: -139.441 flat angles P-C4'-P energy: -84.495 tors. eta vs tors. theta energy: -145.166 Dist. restrs. and SS energy: 1.825 (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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1624.042398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.042398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.377770 (E_RNA) where: Base-Base interactions energy: -1064.677 where: short stacking energy: -474.661 Base-Backbone interact. energy: 1.391 local terms energy: -567.091475 where: bonds (distance) C4'-P energy: -108.705 bonds (distance) P-C4' energy: -138.517 flat angles C4'-P-C4' energy: -119.435 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1497.949566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.949566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.751297 (E_RNA) where: Base-Base interactions energy: -976.974 where: short stacking energy: -454.201 Base-Backbone interact. energy: 1.255 local terms energy: -528.032467 where: bonds (distance) C4'-P energy: -114.728 bonds (distance) P-C4' energy: -122.196 flat angles C4'-P-C4' energy: -106.986 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -103.827 Dist. restrs. and SS energy: 5.802 (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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1394.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.330336 (E_RNA) where: Base-Base interactions energy: -896.297 where: short stacking energy: -378.125 Base-Backbone interact. energy: 2.101 local terms energy: -506.134706 where: bonds (distance) C4'-P energy: -96.274 bonds (distance) P-C4' energy: -117.684 flat angles C4'-P-C4' energy: -118.101 flat angles P-C4'-P energy: -75.318 tors. eta vs tors. theta energy: -98.757 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1347.608267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.608267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.226483 (E_RNA) where: Base-Base interactions energy: -866.093 where: short stacking energy: -346.162 Base-Backbone interact. energy: 2.625 local terms energy: -491.757625 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -114.587 flat angles C4'-P-C4' energy: -108.712 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2434.562230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.562230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.667356 (E_RNA) where: Base-Base interactions energy: -1631.372 where: short stacking energy: -732.209 Base-Backbone interact. energy: -4.670 local terms energy: -800.625454 where: bonds (distance) C4'-P energy: -146.732 bonds (distance) P-C4' energy: -151.361 flat angles C4'-P-C4' energy: -165.292 flat angles P-C4'-P energy: -105.477 tors. eta vs tors. theta energy: -231.763 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2365.741404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.741404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.362528 (E_RNA) where: Base-Base interactions energy: -1620.260 where: short stacking energy: -664.537 Base-Backbone interact. energy: -7.567 local terms energy: -746.536126 where: bonds (distance) C4'-P energy: -118.383 bonds (distance) P-C4' energy: -137.673 flat angles C4'-P-C4' energy: -158.467 flat angles P-C4'-P energy: -113.356 tors. eta vs tors. theta energy: -218.658 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2185.577514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.577514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.652398 (E_RNA) where: Base-Base interactions energy: -1489.393 where: short stacking energy: -657.230 Base-Backbone interact. energy: -7.110 local terms energy: -691.150012 where: bonds (distance) C4'-P energy: -128.863 bonds (distance) P-C4' energy: -132.178 flat angles C4'-P-C4' energy: -145.270 flat angles P-C4'-P energy: -90.181 tors. eta vs tors. theta energy: -194.658 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2100.325140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.325140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.791466 (E_RNA) where: Base-Base interactions energy: -1393.192 where: short stacking energy: -594.237 Base-Backbone interact. energy: 2.385 local terms energy: -712.985090 where: bonds (distance) C4'-P energy: -128.794 bonds (distance) P-C4' energy: -138.850 flat angles C4'-P-C4' energy: -148.664 flat angles P-C4'-P energy: -98.158 tors. eta vs tors. theta energy: -198.520 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1973.610560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.610560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.875534 (E_RNA) where: Base-Base interactions energy: -1350.975 where: short stacking energy: -558.571 Base-Backbone interact. energy: -1.695 local terms energy: -623.205636 where: bonds (distance) C4'-P energy: -117.163 bonds (distance) P-C4' energy: -121.443 flat angles C4'-P-C4' energy: -140.132 flat angles P-C4'-P energy: -80.022 tors. eta vs tors. theta energy: -164.445 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1697.187400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.187400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.612938 (E_RNA) where: Base-Base interactions energy: -1125.145 where: short stacking energy: -492.938 Base-Backbone interact. energy: 8.575 local terms energy: -587.043910 where: bonds (distance) C4'-P energy: -109.211 bonds (distance) P-C4' energy: -127.945 flat angles C4'-P-C4' energy: -137.896 flat angles P-C4'-P energy: -83.648 tors. eta vs tors. theta energy: -128.344 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1659.424167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.424167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.986685 (E_RNA) where: Base-Base interactions energy: -1071.118 where: short stacking energy: -457.552 Base-Backbone interact. energy: 1.872 local terms energy: -593.740031 where: bonds (distance) C4'-P energy: -110.808 bonds (distance) P-C4' energy: -127.680 flat angles C4'-P-C4' energy: -129.993 flat angles P-C4'-P energy: -84.089 tors. eta vs tors. theta energy: -141.170 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1468.800123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.800123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.458295 (E_RNA) where: Base-Base interactions energy: -954.828 where: short stacking energy: -400.611 Base-Backbone interact. energy: -6.067 local terms energy: -516.562774 where: bonds (distance) C4'-P energy: -109.498 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -115.957 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1363.718770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.718770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.809660 (E_RNA) where: Base-Base interactions energy: -897.340 where: short stacking energy: -375.306 Base-Backbone interact. energy: -2.221 local terms energy: -472.248937 where: bonds (distance) C4'-P energy: -120.806 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -107.380 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -80.391 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1344.185299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.185299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.806196 (E_RNA) where: Base-Base interactions energy: -875.388 where: short stacking energy: -363.440 Base-Backbone interact. energy: -0.633 local terms energy: -475.785167 where: bonds (distance) C4'-P energy: -89.331 bonds (distance) P-C4' energy: -118.320 flat angles C4'-P-C4' energy: -114.418 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2428.849163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.849163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.516359 (E_RNA) where: Base-Base interactions energy: -1643.754 where: short stacking energy: -696.138 Base-Backbone interact. energy: 2.239 local terms energy: -789.001376 where: bonds (distance) C4'-P energy: -147.570 bonds (distance) P-C4' energy: -144.333 flat angles C4'-P-C4' energy: -161.077 flat angles P-C4'-P energy: -104.569 tors. eta vs tors. theta energy: -231.453 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2359.558360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.558360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.867381 (E_RNA) where: Base-Base interactions energy: -1622.615 where: short stacking energy: -686.120 Base-Backbone interact. energy: 2.851 local terms energy: -751.102629 where: bonds (distance) C4'-P energy: -127.640 bonds (distance) P-C4' energy: -138.870 flat angles C4'-P-C4' energy: -150.072 flat angles P-C4'-P energy: -115.445 tors. eta vs tors. theta energy: -219.076 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2249.457578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.457578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.053606 (E_RNA) where: Base-Base interactions energy: -1522.187 where: short stacking energy: -648.565 Base-Backbone interact. energy: -5.249 local terms energy: -723.617901 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -135.730 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -103.530 tors. eta vs tors. theta energy: -207.354 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2095.060995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.060995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.950881 (E_RNA) where: Base-Base interactions energy: -1435.831 where: short stacking energy: -597.669 Base-Backbone interact. energy: -4.022 local terms energy: -663.097928 where: bonds (distance) C4'-P energy: -136.151 bonds (distance) P-C4' energy: -106.828 flat angles C4'-P-C4' energy: -147.923 flat angles P-C4'-P energy: -87.121 tors. eta vs tors. theta energy: -185.075 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1991.049969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.049969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.461123 (E_RNA) where: Base-Base interactions energy: -1341.931 where: short stacking energy: -598.629 Base-Backbone interact. energy: -3.970 local terms energy: -646.560052 where: bonds (distance) C4'-P energy: -124.678 bonds (distance) P-C4' energy: -128.278 flat angles C4'-P-C4' energy: -132.971 flat angles P-C4'-P energy: -90.088 tors. eta vs tors. theta energy: -170.545 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1717.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.508176 (E_RNA) where: Base-Base interactions energy: -1099.186 where: short stacking energy: -478.244 Base-Backbone interact. energy: -4.628 local terms energy: -617.694150 where: bonds (distance) C4'-P energy: -130.775 bonds (distance) P-C4' energy: -130.554 flat angles C4'-P-C4' energy: -134.610 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -137.118 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1595.480549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.480549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.309343 (E_RNA) where: Base-Base interactions energy: -1055.430 where: short stacking energy: -460.025 Base-Backbone interact. energy: 1.576 local terms energy: -546.454997 where: bonds (distance) C4'-P energy: -113.242 bonds (distance) P-C4' energy: -115.798 flat angles C4'-P-C4' energy: -133.205 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -122.759 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1479.325823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.325823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.630381 (E_RNA) where: Base-Base interactions energy: -985.713 where: short stacking energy: -429.630 Base-Backbone interact. energy: 3.087 local terms energy: -502.003561 where: bonds (distance) C4'-P energy: -96.738 bonds (distance) P-C4' energy: -97.650 flat angles C4'-P-C4' energy: -122.290 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -113.662 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1386.702261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.702261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.952043 (E_RNA) where: Base-Base interactions energy: -924.223 where: short stacking energy: -374.836 Base-Backbone interact. energy: -2.212 local terms energy: -468.517033 where: bonds (distance) C4'-P energy: -98.477 bonds (distance) P-C4' energy: -102.937 flat angles C4'-P-C4' energy: -118.495 flat angles P-C4'-P energy: -59.596 tors. eta vs tors. theta energy: -89.013 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1322.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.492127 (E_RNA) where: Base-Base interactions energy: -859.898 where: short stacking energy: -363.134 Base-Backbone interact. energy: 1.548 local terms energy: -468.142299 where: bonds (distance) C4'-P energy: -100.601 bonds (distance) P-C4' energy: -119.641 flat angles C4'-P-C4' energy: -110.778 flat angles P-C4'-P energy: -67.017 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2438.647146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.908099 (E_RNA) where: Base-Base interactions energy: -1675.168 where: short stacking energy: -725.229 Base-Backbone interact. energy: -1.513 local terms energy: -764.227045 where: bonds (distance) C4'-P energy: -144.601 bonds (distance) P-C4' energy: -133.056 flat angles C4'-P-C4' energy: -157.089 flat angles P-C4'-P energy: -106.292 tors. eta vs tors. theta energy: -223.188 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2358.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.336585 (E_RNA) where: Base-Base interactions energy: -1636.463 where: short stacking energy: -681.018 Base-Backbone interact. energy: -3.084 local terms energy: -726.789895 where: bonds (distance) C4'-P energy: -137.033 bonds (distance) P-C4' energy: -140.442 flat angles C4'-P-C4' energy: -147.740 flat angles P-C4'-P energy: -89.719 tors. eta vs tors. theta energy: -211.856 Dist. restrs. and SS energy: 8.099 (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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2171.492493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.492493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.239839 (E_RNA) where: Base-Base interactions energy: -1430.496 where: short stacking energy: -607.849 Base-Backbone interact. energy: -6.198 local terms energy: -736.545180 where: bonds (distance) C4'-P energy: -143.826 bonds (distance) P-C4' energy: -136.154 flat angles C4'-P-C4' energy: -150.854 flat angles P-C4'-P energy: -115.128 tors. eta vs tors. theta energy: -190.583 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2119.105758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.105758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.395876 (E_RNA) where: Base-Base interactions energy: -1469.112 where: short stacking energy: -626.965 Base-Backbone interact. energy: -3.775 local terms energy: -651.509426 where: bonds (distance) C4'-P energy: -124.450 bonds (distance) P-C4' energy: -115.758 flat angles C4'-P-C4' energy: -135.239 flat angles P-C4'-P energy: -96.648 tors. eta vs tors. theta energy: -179.415 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2019.705730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.705730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.866473 (E_RNA) where: Base-Base interactions energy: -1355.605 where: short stacking energy: -601.397 Base-Backbone interact. energy: -2.941 local terms energy: -662.320558 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -141.563 flat angles P-C4'-P energy: -97.159 tors. eta vs tors. theta energy: -181.771 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1763.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.287521 (E_RNA) where: Base-Base interactions energy: -1156.568 where: short stacking energy: -520.143 Base-Backbone interact. energy: -2.987 local terms energy: -605.733134 where: bonds (distance) C4'-P energy: -103.784 bonds (distance) P-C4' energy: -123.261 flat angles C4'-P-C4' energy: -135.594 flat angles P-C4'-P energy: -95.496 tors. eta vs tors. theta energy: -147.598 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1643.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.203171 (E_RNA) where: Base-Base interactions energy: -1072.867 where: short stacking energy: -480.779 Base-Backbone interact. energy: 0.661 local terms energy: -572.996888 where: bonds (distance) C4'-P energy: -141.796 bonds (distance) P-C4' energy: -111.583 flat angles C4'-P-C4' energy: -122.589 flat angles P-C4'-P energy: -78.642 tors. eta vs tors. theta energy: -118.387 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1492.632133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.632133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.418544 (E_RNA) where: Base-Base interactions energy: -970.309 where: short stacking energy: -392.338 Base-Backbone interact. energy: -0.648 local terms energy: -527.462082 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -122.978 flat angles C4'-P-C4' energy: -133.363 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1325.336908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.358486 (E_RNA) where: Base-Base interactions energy: -845.589 where: short stacking energy: -386.871 Base-Backbone interact. energy: 3.486 local terms energy: -499.255161 where: bonds (distance) C4'-P energy: -113.182 bonds (distance) P-C4' energy: -108.762 flat angles C4'-P-C4' energy: -120.499 flat angles P-C4'-P energy: -69.722 tors. eta vs tors. theta energy: -87.091 Dist. restrs. and SS energy: 16.022 (S_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: 369 Temperature: 1.350000 Total energy: -1270.208997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.208997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.454212 (E_RNA) where: Base-Base interactions energy: -820.584 where: short stacking energy: -362.782 Base-Backbone interact. energy: -1.930 local terms energy: -466.939924 where: bonds (distance) C4'-P energy: -106.291 bonds (distance) P-C4' energy: -111.596 flat angles C4'-P-C4' energy: -98.652 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -91.026 Dist. restrs. and SS energy: 19.245 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2466.225443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.225443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.576070 (E_RNA) where: Base-Base interactions energy: -1677.684 where: short stacking energy: -728.992 Base-Backbone interact. energy: -6.871 local terms energy: -784.020966 where: bonds (distance) C4'-P energy: -136.305 bonds (distance) P-C4' energy: -139.838 flat angles C4'-P-C4' energy: -162.038 flat angles P-C4'-P energy: -111.828 tors. eta vs tors. theta energy: -234.011 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2340.766551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.766551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.654559 (E_RNA) where: Base-Base interactions energy: -1586.069 where: short stacking energy: -667.986 Base-Backbone interact. energy: -4.241 local terms energy: -758.344443 where: bonds (distance) C4'-P energy: -147.543 bonds (distance) P-C4' energy: -140.208 flat angles C4'-P-C4' energy: -163.889 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -218.907 Dist. restrs. and SS energy: 7.888 (S_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: 370 Temperature: 1.000000 Total energy: -2233.209065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.209065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.107209 (E_RNA) where: Base-Base interactions energy: -1503.053 where: short stacking energy: -648.574 Base-Backbone interact. energy: -1.018 local terms energy: -731.036308 where: bonds (distance) C4'-P energy: -124.701 bonds (distance) P-C4' energy: -148.914 flat angles C4'-P-C4' energy: -152.571 flat angles P-C4'-P energy: -99.321 tors. eta vs tors. theta energy: -205.529 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2112.870121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.870121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.529183 (E_RNA) where: Base-Base interactions energy: -1438.897 where: short stacking energy: -604.191 Base-Backbone interact. energy: -1.754 local terms energy: -675.878986 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -123.024 flat angles C4'-P-C4' energy: -148.066 flat angles P-C4'-P energy: -100.159 tors. eta vs tors. theta energy: -183.434 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1930.506511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.506511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.214736 (E_RNA) where: Base-Base interactions energy: -1289.937 where: short stacking energy: -551.857 Base-Backbone interact. energy: -3.811 local terms energy: -642.466778 where: bonds (distance) C4'-P energy: -120.370 bonds (distance) P-C4' energy: -128.897 flat angles C4'-P-C4' energy: -157.965 flat angles P-C4'-P energy: -84.807 tors. eta vs tors. theta energy: -150.428 Dist. restrs. and SS energy: 5.708 (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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1742.313528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.313528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.039738 (E_RNA) where: Base-Base interactions energy: -1139.000 where: short stacking energy: -495.083 Base-Backbone interact. energy: -3.357 local terms energy: -604.683423 where: bonds (distance) C4'-P energy: -104.756 bonds (distance) P-C4' energy: -133.203 flat angles C4'-P-C4' energy: -132.839 flat angles P-C4'-P energy: -94.318 tors. eta vs tors. theta energy: -139.568 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1637.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.531382 (E_RNA) where: Base-Base interactions energy: -1113.466 where: short stacking energy: -484.439 Base-Backbone interact. energy: 2.030 local terms energy: -528.095807 where: bonds (distance) C4'-P energy: -113.482 bonds (distance) P-C4' energy: -129.689 flat angles C4'-P-C4' energy: -116.593 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -117.901 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1506.238843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.238843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.934158 (E_RNA) where: Base-Base interactions energy: -962.096 where: short stacking energy: -420.502 Base-Backbone interact. energy: -0.898 local terms energy: -548.939875 where: bonds (distance) C4'-P energy: -103.271 bonds (distance) P-C4' energy: -132.297 flat angles C4'-P-C4' energy: -119.455 flat angles P-C4'-P energy: -83.297 tors. eta vs tors. theta energy: -110.620 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1350.679663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.679663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.830102 (E_RNA) where: Base-Base interactions energy: -928.027 where: short stacking energy: -378.981 Base-Backbone interact. energy: -1.859 local terms energy: -424.943590 where: bonds (distance) C4'-P energy: -80.154 bonds (distance) P-C4' energy: -98.248 flat angles C4'-P-C4' energy: -92.548 flat angles P-C4'-P energy: -71.890 tors. eta vs tors. theta energy: -82.104 Dist. restrs. and SS energy: 4.150 (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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1255.647006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.647006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.622942 (E_RNA) where: Base-Base interactions energy: -830.957 where: short stacking energy: -333.289 Base-Backbone interact. energy: -0.702 local terms energy: -431.964376 where: bonds (distance) C4'-P energy: -92.067 bonds (distance) P-C4' energy: -117.479 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -62.273 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2437.549840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.549840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.266624 (E_RNA) where: Base-Base interactions energy: -1658.882 where: short stacking energy: -706.915 Base-Backbone interact. energy: -2.682 local terms energy: -777.703101 where: bonds (distance) C4'-P energy: -142.731 bonds (distance) P-C4' energy: -145.165 flat angles C4'-P-C4' energy: -164.170 flat angles P-C4'-P energy: -100.200 tors. eta vs tors. theta energy: -225.436 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2351.595819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.570397 (E_RNA) where: Base-Base interactions energy: -1631.174 where: short stacking energy: -669.798 Base-Backbone interact. energy: -3.785 local terms energy: -727.611883 where: bonds (distance) C4'-P energy: -122.650 bonds (distance) P-C4' energy: -143.466 flat angles C4'-P-C4' energy: -152.174 flat angles P-C4'-P energy: -100.588 tors. eta vs tors. theta energy: -208.734 Dist. restrs. and SS energy: 10.975 (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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2245.451693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.451693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.265292 (E_RNA) where: Base-Base interactions energy: -1540.215 where: short stacking energy: -663.222 Base-Backbone interact. energy: -1.704 local terms energy: -705.346053 where: bonds (distance) C4'-P energy: -140.381 bonds (distance) P-C4' energy: -125.123 flat angles C4'-P-C4' energy: -147.985 flat angles P-C4'-P energy: -91.826 tors. eta vs tors. theta energy: -200.031 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2121.295481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.295481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.126917 (E_RNA) where: Base-Base interactions energy: -1433.430 where: short stacking energy: -621.098 Base-Backbone interact. energy: -2.385 local terms energy: -689.311968 where: bonds (distance) C4'-P energy: -127.664 bonds (distance) P-C4' energy: -120.417 flat angles C4'-P-C4' energy: -156.034 flat angles P-C4'-P energy: -96.911 tors. eta vs tors. theta energy: -188.285 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1944.943382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.943382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.241192 (E_RNA) where: Base-Base interactions energy: -1316.085 where: short stacking energy: -560.107 Base-Backbone interact. energy: 3.049 local terms energy: -638.205617 where: bonds (distance) C4'-P energy: -127.379 bonds (distance) P-C4' energy: -126.775 flat angles C4'-P-C4' energy: -130.309 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -168.770 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1737.491900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.491900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.567267 (E_RNA) where: Base-Base interactions energy: -1150.018 where: short stacking energy: -517.182 Base-Backbone interact. energy: -2.870 local terms energy: -585.678671 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -112.955 flat angles C4'-P-C4' energy: -141.728 flat angles P-C4'-P energy: -86.578 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1621.119950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.119950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.676251 (E_RNA) where: Base-Base interactions energy: -1060.853 where: short stacking energy: -509.518 Base-Backbone interact. energy: 0.444 local terms energy: -563.266988 where: bonds (distance) C4'-P energy: -120.544 bonds (distance) P-C4' energy: -109.396 flat angles C4'-P-C4' energy: -133.772 flat angles P-C4'-P energy: -72.761 tors. eta vs tors. theta energy: -126.794 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1479.768913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.768913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.002274 (E_RNA) where: Base-Base interactions energy: -981.708 where: short stacking energy: -416.807 Base-Backbone interact. energy: -2.047 local terms energy: -499.247879 where: bonds (distance) C4'-P energy: -80.597 bonds (distance) P-C4' energy: -118.560 flat angles C4'-P-C4' energy: -122.052 flat angles P-C4'-P energy: -76.241 tors. eta vs tors. theta energy: -101.798 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1383.085027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.085027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.355520 (E_RNA) where: Base-Base interactions energy: -893.495 where: short stacking energy: -383.034 Base-Backbone interact. energy: 5.438 local terms energy: -500.299007 where: bonds (distance) C4'-P energy: -105.255 bonds (distance) P-C4' energy: -118.344 flat angles C4'-P-C4' energy: -110.838 flat angles P-C4'-P energy: -68.813 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 5.270 (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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1278.092352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.092352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.189110 (E_RNA) where: Base-Base interactions energy: -830.283 where: short stacking energy: -328.703 Base-Backbone interact. energy: 1.417 local terms energy: -458.323508 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -116.175 flat angles C4'-P-C4' energy: -108.064 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2427.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.765041 (E_RNA) where: Base-Base interactions energy: -1656.892 where: short stacking energy: -713.753 Base-Backbone interact. energy: -0.222 local terms energy: -772.650724 where: bonds (distance) C4'-P energy: -139.655 bonds (distance) P-C4' energy: -134.881 flat angles C4'-P-C4' energy: -160.257 flat angles P-C4'-P energy: -106.887 tors. eta vs tors. theta energy: -230.970 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2373.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.666010 (E_RNA) where: Base-Base interactions energy: -1622.802 where: short stacking energy: -670.745 Base-Backbone interact. energy: -1.026 local terms energy: -758.838010 where: bonds (distance) C4'-P energy: -142.774 bonds (distance) P-C4' energy: -144.698 flat angles C4'-P-C4' energy: -151.874 flat angles P-C4'-P energy: -111.945 tors. eta vs tors. theta energy: -207.548 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2255.183905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.183905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.088442 (E_RNA) where: Base-Base interactions energy: -1526.676 where: short stacking energy: -650.086 Base-Backbone interact. energy: -2.801 local terms energy: -732.611534 where: bonds (distance) C4'-P energy: -142.183 bonds (distance) P-C4' energy: -131.330 flat angles C4'-P-C4' energy: -146.495 flat angles P-C4'-P energy: -110.263 tors. eta vs tors. theta energy: -202.341 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2127.884936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.413622 (E_RNA) where: Base-Base interactions energy: -1474.682 where: short stacking energy: -612.527 Base-Backbone interact. energy: -1.182 local terms energy: -655.549330 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -128.550 flat angles C4'-P-C4' energy: -138.843 flat angles P-C4'-P energy: -95.800 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1957.428975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.428975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.151917 (E_RNA) where: Base-Base interactions energy: -1329.588 where: short stacking energy: -595.040 Base-Backbone interact. energy: -6.565 local terms energy: -626.999158 where: bonds (distance) C4'-P energy: -103.059 bonds (distance) P-C4' energy: -125.430 flat angles C4'-P-C4' energy: -135.748 flat angles P-C4'-P energy: -89.615 tors. eta vs tors. theta energy: -173.146 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1771.358000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.973987 (E_RNA) where: Base-Base interactions energy: -1176.507 where: short stacking energy: -485.552 Base-Backbone interact. energy: -2.275 local terms energy: -595.192042 where: bonds (distance) C4'-P energy: -119.636 bonds (distance) P-C4' energy: -122.176 flat angles C4'-P-C4' energy: -141.240 flat angles P-C4'-P energy: -79.498 tors. eta vs tors. theta energy: -132.642 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1621.398070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.398070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.148986 (E_RNA) where: Base-Base interactions energy: -1026.209 where: short stacking energy: -430.518 Base-Backbone interact. energy: -1.730 local terms energy: -595.210004 where: bonds (distance) C4'-P energy: -130.674 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -126.760 flat angles P-C4'-P energy: -95.215 tors. eta vs tors. theta energy: -116.933 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1494.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.284801 (E_RNA) where: Base-Base interactions energy: -983.868 where: short stacking energy: -388.522 Base-Backbone interact. energy: 1.583 local terms energy: -514.999787 where: bonds (distance) C4'-P energy: -109.118 bonds (distance) P-C4' energy: -130.796 flat angles C4'-P-C4' energy: -115.191 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -103.206 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1396.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.914197 (E_RNA) where: Base-Base interactions energy: -897.588 where: short stacking energy: -402.156 Base-Backbone interact. energy: -4.452 local terms energy: -507.874344 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -128.897 flat angles C4'-P-C4' energy: -116.315 flat angles P-C4'-P energy: -58.920 tors. eta vs tors. theta energy: -111.489 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1288.361998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.361998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.776817 (E_RNA) where: Base-Base interactions energy: -827.581 where: short stacking energy: -380.589 Base-Backbone interact. energy: -2.419 local terms energy: -469.776795 where: bonds (distance) C4'-P energy: -94.030 bonds (distance) P-C4' energy: -108.045 flat angles C4'-P-C4' energy: -119.378 flat angles P-C4'-P energy: -67.431 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 11.415 (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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2422.906276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.906276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.232955 (E_RNA) where: Base-Base interactions energy: -1650.154 where: short stacking energy: -693.191 Base-Backbone interact. energy: -2.971 local terms energy: -771.108069 where: bonds (distance) C4'-P energy: -125.393 bonds (distance) P-C4' energy: -142.351 flat angles C4'-P-C4' energy: -161.455 flat angles P-C4'-P energy: -125.825 tors. eta vs tors. theta energy: -216.083 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2368.538536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.538536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.579006 (E_RNA) where: Base-Base interactions energy: -1637.199 where: short stacking energy: -689.587 Base-Backbone interact. energy: -1.003 local terms energy: -740.377246 where: bonds (distance) C4'-P energy: -126.285 bonds (distance) P-C4' energy: -141.421 flat angles C4'-P-C4' energy: -150.411 flat angles P-C4'-P energy: -105.933 tors. eta vs tors. theta energy: -216.328 Dist. restrs. and SS energy: 10.040 (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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2265.584928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.584928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.976335 (E_RNA) where: Base-Base interactions energy: -1576.275 where: short stacking energy: -638.238 Base-Backbone interact. energy: -6.737 local terms energy: -685.963946 where: bonds (distance) C4'-P energy: -130.615 bonds (distance) P-C4' energy: -124.126 flat angles C4'-P-C4' energy: -143.877 flat angles P-C4'-P energy: -94.462 tors. eta vs tors. theta energy: -192.883 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2159.620349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.620349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.690190 (E_RNA) where: Base-Base interactions energy: -1464.454 where: short stacking energy: -621.264 Base-Backbone interact. energy: -0.803 local terms energy: -704.434032 where: bonds (distance) C4'-P energy: -131.795 bonds (distance) P-C4' energy: -131.728 flat angles C4'-P-C4' energy: -146.699 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -186.383 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1978.841179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.841179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.730958 (E_RNA) where: Base-Base interactions energy: -1327.014 where: short stacking energy: -582.345 Base-Backbone interact. energy: -0.617 local terms energy: -656.099322 where: bonds (distance) C4'-P energy: -122.521 bonds (distance) P-C4' energy: -131.947 flat angles C4'-P-C4' energy: -152.416 flat angles P-C4'-P energy: -74.697 tors. eta vs tors. theta energy: -174.518 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1774.866963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.866963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.078802 (E_RNA) where: Base-Base interactions energy: -1167.840 where: short stacking energy: -507.393 Base-Backbone interact. energy: -0.974 local terms energy: -610.264757 where: bonds (distance) C4'-P energy: -138.626 bonds (distance) P-C4' energy: -106.142 flat angles C4'-P-C4' energy: -133.654 flat angles P-C4'-P energy: -93.086 tors. eta vs tors. theta energy: -138.756 Dist. restrs. and SS energy: 4.212 (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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1571.417814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.417814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.671523 (E_RNA) where: Base-Base interactions energy: -1023.779 where: short stacking energy: -434.018 Base-Backbone interact. energy: 1.349 local terms energy: -551.241819 where: bonds (distance) C4'-P energy: -111.949 bonds (distance) P-C4' energy: -119.432 flat angles C4'-P-C4' energy: -122.398 flat angles P-C4'-P energy: -75.780 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1442.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.556441 (E_RNA) where: Base-Base interactions energy: -934.357 where: short stacking energy: -412.799 Base-Backbone interact. energy: -3.928 local terms energy: -518.271787 where: bonds (distance) C4'-P energy: -87.414 bonds (distance) P-C4' energy: -136.712 flat angles C4'-P-C4' energy: -109.481 flat angles P-C4'-P energy: -74.551 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 14.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1392.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.419674 (E_RNA) where: Base-Base interactions energy: -890.719 where: short stacking energy: -369.608 Base-Backbone interact. energy: 2.361 local terms energy: -512.061380 where: bonds (distance) C4'-P energy: -114.390 bonds (distance) P-C4' energy: -120.051 flat angles C4'-P-C4' energy: -109.997 flat angles P-C4'-P energy: -74.977 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1290.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.466642 (E_RNA) where: Base-Base interactions energy: -850.611 where: short stacking energy: -319.817 Base-Backbone interact. energy: -2.345 local terms energy: -442.511148 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -96.093 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2416.722235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.722235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.368485 (E_RNA) where: Base-Base interactions energy: -1647.284 where: short stacking energy: -733.856 Base-Backbone interact. energy: 2.198 local terms energy: -773.282527 where: bonds (distance) C4'-P energy: -136.491 bonds (distance) P-C4' energy: -137.526 flat angles C4'-P-C4' energy: -164.271 flat angles P-C4'-P energy: -108.765 tors. eta vs tors. theta energy: -226.229 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2369.850039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.850039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.791852 (E_RNA) where: Base-Base interactions energy: -1659.841 where: short stacking energy: -701.412 Base-Backbone interact. energy: -6.720 local terms energy: -714.230867 where: bonds (distance) C4'-P energy: -137.747 bonds (distance) P-C4' energy: -119.335 flat angles C4'-P-C4' energy: -145.939 flat angles P-C4'-P energy: -92.073 tors. eta vs tors. theta energy: -219.137 Dist. restrs. and SS energy: 10.942 (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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2290.379578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.379578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.030337 (E_RNA) where: Base-Base interactions energy: -1574.902 where: short stacking energy: -664.741 Base-Backbone interact. energy: -7.262 local terms energy: -709.865991 where: bonds (distance) C4'-P energy: -130.954 bonds (distance) P-C4' energy: -125.156 flat angles C4'-P-C4' energy: -147.347 flat angles P-C4'-P energy: -104.165 tors. eta vs tors. theta energy: -202.244 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2145.022356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.022356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.538331 (E_RNA) where: Base-Base interactions energy: -1466.136 where: short stacking energy: -605.441 Base-Backbone interact. energy: -4.063 local terms energy: -679.339110 where: bonds (distance) C4'-P energy: -132.785 bonds (distance) P-C4' energy: -133.062 flat angles C4'-P-C4' energy: -147.839 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -185.065 Dist. restrs. and SS energy: 4.516 (S_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: 374 Temperature: 1.100000 Total energy: -1896.204608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.204608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.886540 (E_RNA) where: Base-Base interactions energy: -1265.817 where: short stacking energy: -547.193 Base-Backbone interact. energy: -2.118 local terms energy: -630.951033 where: bonds (distance) C4'-P energy: -119.705 bonds (distance) P-C4' energy: -125.152 flat angles C4'-P-C4' energy: -132.050 flat angles P-C4'-P energy: -92.305 tors. eta vs tors. theta energy: -161.739 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1881.170537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.170537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.718193 (E_RNA) where: Base-Base interactions energy: -1296.829 where: short stacking energy: -555.859 Base-Backbone interact. energy: 1.814 local terms energy: -596.703279 where: bonds (distance) C4'-P energy: -122.632 bonds (distance) P-C4' energy: -105.452 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -76.068 tors. eta vs tors. theta energy: -158.060 Dist. restrs. and SS energy: 10.548 (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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1580.201091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.201091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.849218 (E_RNA) where: Base-Base interactions energy: -1024.992 where: short stacking energy: -459.252 Base-Backbone interact. energy: 2.120 local terms energy: -562.977086 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -134.191 flat angles C4'-P-C4' energy: -124.387 flat angles P-C4'-P energy: -92.239 tors. eta vs tors. theta energy: -105.524 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1510.567709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.567709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.721239 (E_RNA) where: Base-Base interactions energy: -971.666 where: short stacking energy: -417.056 Base-Backbone interact. energy: -3.112 local terms energy: -536.943021 where: bonds (distance) C4'-P energy: -124.162 bonds (distance) P-C4' energy: -126.933 flat angles C4'-P-C4' energy: -116.003 flat angles P-C4'-P energy: -72.144 tors. eta vs tors. theta energy: -97.701 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1451.569898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.569898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.249411 (E_RNA) where: Base-Base interactions energy: -928.136 where: short stacking energy: -397.346 Base-Backbone interact. energy: -0.424 local terms energy: -526.690086 where: bonds (distance) C4'-P energy: -108.269 bonds (distance) P-C4' energy: -118.690 flat angles C4'-P-C4' energy: -125.453 flat angles P-C4'-P energy: -74.758 tors. eta vs tors. theta energy: -99.520 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1278.432078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.432078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.107632 (E_RNA) where: Base-Base interactions energy: -815.652 where: short stacking energy: -340.180 Base-Backbone interact. energy: -1.923 local terms energy: -472.533212 where: bonds (distance) C4'-P energy: -88.954 bonds (distance) P-C4' energy: -125.812 flat angles C4'-P-C4' energy: -118.067 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2411.799926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.799926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.377090 (E_RNA) where: Base-Base interactions energy: -1655.607 where: short stacking energy: -707.560 Base-Backbone interact. energy: -1.691 local terms energy: -756.079278 where: bonds (distance) C4'-P energy: -136.039 bonds (distance) P-C4' energy: -130.499 flat angles C4'-P-C4' energy: -155.346 flat angles P-C4'-P energy: -113.396 tors. eta vs tors. theta energy: -220.800 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2348.016934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.016934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.426241 (E_RNA) where: Base-Base interactions energy: -1627.885 where: short stacking energy: -692.673 Base-Backbone interact. energy: -6.283 local terms energy: -724.257928 where: bonds (distance) C4'-P energy: -121.314 bonds (distance) P-C4' energy: -137.691 flat angles C4'-P-C4' energy: -153.113 flat angles P-C4'-P energy: -99.847 tors. eta vs tors. theta energy: -212.293 Dist. restrs. and SS energy: 10.409 (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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2271.756857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.756857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.337687 (E_RNA) where: Base-Base interactions energy: -1539.717 where: short stacking energy: -649.074 Base-Backbone interact. energy: -3.352 local terms energy: -731.268769 where: bonds (distance) C4'-P energy: -130.280 bonds (distance) P-C4' energy: -140.140 flat angles C4'-P-C4' energy: -156.688 flat angles P-C4'-P energy: -91.207 tors. eta vs tors. theta energy: -212.954 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2125.516108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.516108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.362858 (E_RNA) where: Base-Base interactions energy: -1447.133 where: short stacking energy: -601.913 Base-Backbone interact. energy: -2.524 local terms energy: -680.706494 where: bonds (distance) C4'-P energy: -122.865 bonds (distance) P-C4' energy: -136.357 flat angles C4'-P-C4' energy: -146.072 flat angles P-C4'-P energy: -85.691 tors. eta vs tors. theta energy: -189.722 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1963.452033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.452033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.094722 (E_RNA) where: Base-Base interactions energy: -1301.993 where: short stacking energy: -579.164 Base-Backbone interact. energy: -1.442 local terms energy: -661.659235 where: bonds (distance) C4'-P energy: -136.409 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -129.815 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -170.068 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1953.074509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.074509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.472410 (E_RNA) where: Base-Base interactions energy: -1353.550 where: short stacking energy: -580.002 Base-Backbone interact. energy: -2.477 local terms energy: -605.445617 where: bonds (distance) C4'-P energy: -102.327 bonds (distance) P-C4' energy: -103.870 flat angles C4'-P-C4' energy: -142.057 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -163.106 Dist. restrs. and SS energy: 8.398 (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: 375 Temperature: 1.200000 Total energy: -1574.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.448522 (E_RNA) where: Base-Base interactions energy: -1015.211 where: short stacking energy: -428.544 Base-Backbone interact. energy: -3.261 local terms energy: -562.976898 where: bonds (distance) C4'-P energy: -101.224 bonds (distance) P-C4' energy: -126.926 flat angles C4'-P-C4' energy: -127.155 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1504.573832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.573832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.254933 (E_RNA) where: Base-Base interactions energy: -975.868 where: short stacking energy: -454.445 Base-Backbone interact. energy: 0.733 local terms energy: -535.119928 where: bonds (distance) C4'-P energy: -118.215 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -122.902 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -110.304 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1363.444315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.444315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.705726 (E_RNA) where: Base-Base interactions energy: -908.539 where: short stacking energy: -377.239 Base-Backbone interact. energy: -4.864 local terms energy: -457.302986 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -101.165 flat angles C4'-P-C4' energy: -106.642 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1299.170684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.170684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.472685 (E_RNA) where: Base-Base interactions energy: -827.398 where: short stacking energy: -355.711 Base-Backbone interact. energy: 1.831 local terms energy: -489.905684 where: bonds (distance) C4'-P energy: -96.102 bonds (distance) P-C4' energy: -120.886 flat angles C4'-P-C4' energy: -124.829 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2427.310939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.310939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.397970 (E_RNA) where: Base-Base interactions energy: -1668.789 where: short stacking energy: -703.827 Base-Backbone interact. energy: -1.834 local terms energy: -757.774619 where: bonds (distance) C4'-P energy: -137.499 bonds (distance) P-C4' energy: -139.191 flat angles C4'-P-C4' energy: -150.941 flat angles P-C4'-P energy: -106.502 tors. eta vs tors. theta energy: -223.643 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2363.728188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.728188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.384302 (E_RNA) where: Base-Base interactions energy: -1611.794 where: short stacking energy: -689.427 Base-Backbone interact. energy: 0.336 local terms energy: -760.926274 where: bonds (distance) C4'-P energy: -143.351 bonds (distance) P-C4' energy: -154.568 flat angles C4'-P-C4' energy: -158.425 flat angles P-C4'-P energy: -96.325 tors. eta vs tors. theta energy: -208.256 Dist. restrs. and SS energy: 8.656 (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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2273.855499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.855499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.587174 (E_RNA) where: Base-Base interactions energy: -1571.645 where: short stacking energy: -623.169 Base-Backbone interact. energy: -5.639 local terms energy: -699.303033 where: bonds (distance) C4'-P energy: -121.650 bonds (distance) P-C4' energy: -125.500 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -95.848 tors. eta vs tors. theta energy: -201.370 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2132.623153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.623153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.041986 (E_RNA) where: Base-Base interactions energy: -1438.222 where: short stacking energy: -603.526 Base-Backbone interact. energy: -1.774 local terms energy: -699.046346 where: bonds (distance) C4'-P energy: -131.383 bonds (distance) P-C4' energy: -127.889 flat angles C4'-P-C4' energy: -156.487 flat angles P-C4'-P energy: -100.529 tors. eta vs tors. theta energy: -182.758 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1980.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.243019 (E_RNA) where: Base-Base interactions energy: -1352.552 where: short stacking energy: -580.713 Base-Backbone interact. energy: -1.439 local terms energy: -633.252121 where: bonds (distance) C4'-P energy: -141.819 bonds (distance) P-C4' energy: -117.938 flat angles C4'-P-C4' energy: -119.685 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -168.766 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1829.208621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.208621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.973751 (E_RNA) where: Base-Base interactions energy: -1206.631 where: short stacking energy: -521.599 Base-Backbone interact. energy: 0.246 local terms energy: -625.588858 where: bonds (distance) C4'-P energy: -140.986 bonds (distance) P-C4' energy: -118.346 flat angles C4'-P-C4' energy: -146.987 flat angles P-C4'-P energy: -78.499 tors. eta vs tors. theta energy: -140.771 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1546.598208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.598208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.280170 (E_RNA) where: Base-Base interactions energy: -962.885 where: short stacking energy: -406.739 Base-Backbone interact. energy: 0.732 local terms energy: -587.126945 where: bonds (distance) C4'-P energy: -124.365 bonds (distance) P-C4' energy: -145.625 flat angles C4'-P-C4' energy: -117.280 flat angles P-C4'-P energy: -75.881 tors. eta vs tors. theta energy: -123.976 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1470.703733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.703733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.790782 (E_RNA) where: Base-Base interactions energy: -951.457 where: short stacking energy: -389.455 Base-Backbone interact. energy: 0.515 local terms energy: -520.848907 where: bonds (distance) C4'-P energy: -112.229 bonds (distance) P-C4' energy: -110.215 flat angles C4'-P-C4' energy: -128.499 flat angles P-C4'-P energy: -77.831 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1329.720648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.720648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.426586 (E_RNA) where: Base-Base interactions energy: -891.848 where: short stacking energy: -347.215 Base-Backbone interact. energy: 4.045 local terms energy: -448.624185 where: bonds (distance) C4'-P energy: -119.479 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -100.765 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1300.707743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.707743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.582494 (E_RNA) where: Base-Base interactions energy: -863.450 where: short stacking energy: -335.064 Base-Backbone interact. energy: -2.551 local terms energy: -443.580741 where: bonds (distance) C4'-P energy: -104.926 bonds (distance) P-C4' energy: -118.214 flat angles C4'-P-C4' energy: -94.553 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2406.060996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.060996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.804260 (E_RNA) where: Base-Base interactions energy: -1618.484 where: short stacking energy: -667.468 Base-Backbone interact. energy: -0.813 local terms energy: -787.507263 where: bonds (distance) C4'-P energy: -151.300 bonds (distance) P-C4' energy: -152.794 flat angles C4'-P-C4' energy: -164.097 flat angles P-C4'-P energy: -103.975 tors. eta vs tors. theta energy: -215.341 Dist. restrs. and SS energy: 0.743 (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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2357.522330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.522330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.767711 (E_RNA) where: Base-Base interactions energy: -1618.407 where: short stacking energy: -681.447 Base-Backbone interact. energy: -0.169 local terms energy: -752.191021 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -138.950 flat angles C4'-P-C4' energy: -155.511 flat angles P-C4'-P energy: -107.255 tors. eta vs tors. theta energy: -210.147 Dist. restrs. and SS energy: 13.245 (S_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: -2244.715671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.715671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.875595 (E_RNA) where: Base-Base interactions energy: -1537.142 where: short stacking energy: -651.095 Base-Backbone interact. energy: -6.720 local terms energy: -704.013320 where: bonds (distance) C4'-P energy: -137.514 bonds (distance) P-C4' energy: -132.825 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -88.244 tors. eta vs tors. theta energy: -202.697 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2127.978059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.978059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.463791 (E_RNA) where: Base-Base interactions energy: -1467.191 where: short stacking energy: -619.915 Base-Backbone interact. energy: 1.578 local terms energy: -666.850732 where: bonds (distance) C4'-P energy: -128.627 bonds (distance) P-C4' energy: -113.698 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -189.907 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1959.766629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.766629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.762252 (E_RNA) where: Base-Base interactions energy: -1357.573 where: short stacking energy: -583.523 Base-Backbone interact. energy: -1.063 local terms energy: -611.126047 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -126.447 flat angles C4'-P-C4' energy: -130.586 flat angles P-C4'-P energy: -79.544 tors. eta vs tors. theta energy: -177.147 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1874.801671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.801671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.189079 (E_RNA) where: Base-Base interactions energy: -1258.575 where: short stacking energy: -541.640 Base-Backbone interact. energy: 6.394 local terms energy: -625.008665 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -138.973 flat angles C4'-P-C4' energy: -131.324 flat angles P-C4'-P energy: -101.373 tors. eta vs tors. theta energy: -154.931 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1553.315681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.315681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.268213 (E_RNA) where: Base-Base interactions energy: -981.441 where: short stacking energy: -429.322 Base-Backbone interact. energy: -1.316 local terms energy: -575.511471 where: bonds (distance) C4'-P energy: -111.941 bonds (distance) P-C4' energy: -121.163 flat angles C4'-P-C4' energy: -130.320 flat angles P-C4'-P energy: -93.195 tors. eta vs tors. theta energy: -118.893 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1466.591189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.591189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.912438 (E_RNA) where: Base-Base interactions energy: -956.333 where: short stacking energy: -430.682 Base-Backbone interact. energy: 0.669 local terms energy: -514.247881 where: bonds (distance) C4'-P energy: -111.235 bonds (distance) P-C4' energy: -117.923 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -101.197 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1334.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.180342 (E_RNA) where: Base-Base interactions energy: -864.185 where: short stacking energy: -361.113 Base-Backbone interact. energy: -4.386 local terms energy: -476.609514 where: bonds (distance) C4'-P energy: -107.913 bonds (distance) P-C4' energy: -113.150 flat angles C4'-P-C4' energy: -124.458 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 10.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1324.217676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.217676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.951906 (E_RNA) where: Base-Base interactions energy: -844.528 where: short stacking energy: -355.727 Base-Backbone interact. energy: 1.005 local terms energy: -487.429060 where: bonds (distance) C4'-P energy: -95.767 bonds (distance) P-C4' energy: -108.865 flat angles C4'-P-C4' energy: -125.416 flat angles P-C4'-P energy: -72.078 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 6.734 (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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2450.466938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.466938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.003986 (E_RNA) where: Base-Base interactions energy: -1674.262 where: short stacking energy: -730.017 Base-Backbone interact. energy: -6.521 local terms energy: -777.220930 where: bonds (distance) C4'-P energy: -150.265 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -163.720 flat angles P-C4'-P energy: -104.155 tors. eta vs tors. theta energy: -229.673 Dist. restrs. and SS energy: 7.537 (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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2352.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.012539 (E_RNA) where: Base-Base interactions energy: -1610.652 where: short stacking energy: -715.501 Base-Backbone interact. energy: -2.124 local terms energy: -742.236700 where: bonds (distance) C4'-P energy: -134.703 bonds (distance) P-C4' energy: -130.379 flat angles C4'-P-C4' energy: -145.815 flat angles P-C4'-P energy: -109.525 tors. eta vs tors. theta energy: -221.815 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2271.083565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.083565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.572427 (E_RNA) where: Base-Base interactions energy: -1538.074 where: short stacking energy: -664.958 Base-Backbone interact. energy: -4.656 local terms energy: -730.842147 where: bonds (distance) C4'-P energy: -136.575 bonds (distance) P-C4' energy: -136.743 flat angles C4'-P-C4' energy: -155.849 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -206.123 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2157.898805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.898805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.085235 (E_RNA) where: Base-Base interactions energy: -1483.087 where: short stacking energy: -624.803 Base-Backbone interact. energy: -3.905 local terms energy: -676.093503 where: bonds (distance) C4'-P energy: -111.057 bonds (distance) P-C4' energy: -132.224 flat angles C4'-P-C4' energy: -134.629 flat angles P-C4'-P energy: -107.036 tors. eta vs tors. theta energy: -191.147 Dist. restrs. and SS energy: 5.186 (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: 378 Temperature: 1.100000 Total energy: -2025.304391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.232044 (E_RNA) where: Base-Base interactions energy: -1325.872 where: short stacking energy: -577.353 Base-Backbone interact. energy: -0.359 local terms energy: -701.000882 where: bonds (distance) C4'-P energy: -125.515 bonds (distance) P-C4' energy: -135.254 flat angles C4'-P-C4' energy: -150.819 flat angles P-C4'-P energy: -95.049 tors. eta vs tors. theta energy: -194.364 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1799.974419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.974419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.783465 (E_RNA) where: Base-Base interactions energy: -1223.733 where: short stacking energy: -510.395 Base-Backbone interact. energy: -3.579 local terms energy: -581.471972 where: bonds (distance) C4'-P energy: -121.731 bonds (distance) P-C4' energy: -121.804 flat angles C4'-P-C4' energy: -142.261 flat angles P-C4'-P energy: -69.205 tors. eta vs tors. theta energy: -126.471 Dist. restrs. and SS energy: 8.809 (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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1586.900842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.900842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.224944 (E_RNA) where: Base-Base interactions energy: -1030.863 where: short stacking energy: -437.067 Base-Backbone interact. energy: 2.021 local terms energy: -561.383348 where: bonds (distance) C4'-P energy: -107.308 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -105.654 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1404.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.111911 (E_RNA) where: Base-Base interactions energy: -913.801 where: short stacking energy: -432.063 Base-Backbone interact. energy: 4.999 local terms energy: -504.310212 where: bonds (distance) C4'-P energy: -119.414 bonds (distance) P-C4' energy: -106.196 flat angles C4'-P-C4' energy: -123.212 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1370.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.565270 (E_RNA) where: Base-Base interactions energy: -882.666 where: short stacking energy: -384.069 Base-Backbone interact. energy: 5.044 local terms energy: -503.943722 where: bonds (distance) C4'-P energy: -102.802 bonds (distance) P-C4' energy: -133.008 flat angles C4'-P-C4' energy: -111.040 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -96.138 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1281.299245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.299245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.108826 (E_RNA) where: Base-Base interactions energy: -802.207 where: short stacking energy: -371.343 Base-Backbone interact. energy: 3.142 local terms energy: -497.043058 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -122.608 flat angles C4'-P-C4' energy: -109.372 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2422.067670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.067670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.027630 (E_RNA) where: Base-Base interactions energy: -1660.392 where: short stacking energy: -692.123 Base-Backbone interact. energy: -2.067 local terms energy: -766.568905 where: bonds (distance) C4'-P energy: -149.119 bonds (distance) P-C4' energy: -125.027 flat angles C4'-P-C4' energy: -162.929 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -228.637 Dist. restrs. and SS energy: 6.960 (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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2361.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.911063 (E_RNA) where: Base-Base interactions energy: -1625.491 where: short stacking energy: -689.380 Base-Backbone interact. energy: 5.580 local terms energy: -742.999966 where: bonds (distance) C4'-P energy: -144.286 bonds (distance) P-C4' energy: -124.176 flat angles C4'-P-C4' energy: -157.283 flat angles P-C4'-P energy: -99.019 tors. eta vs tors. theta energy: -218.237 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2313.320450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.320450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.273959 (E_RNA) where: Base-Base interactions energy: -1577.904 where: short stacking energy: -681.004 Base-Backbone interact. energy: -0.237 local terms energy: -737.133104 where: bonds (distance) C4'-P energy: -144.457 bonds (distance) P-C4' energy: -129.398 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -107.055 tors. eta vs tors. theta energy: -207.243 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2134.883199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.883199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.836271 (E_RNA) where: Base-Base interactions energy: -1432.740 where: short stacking energy: -588.320 Base-Backbone interact. energy: -1.845 local terms energy: -708.251473 where: bonds (distance) C4'-P energy: -131.266 bonds (distance) P-C4' energy: -139.043 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -114.145 tors. eta vs tors. theta energy: -179.883 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1965.603693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.637976 (E_RNA) where: Base-Base interactions energy: -1348.160 where: short stacking energy: -576.092 Base-Backbone interact. energy: 0.944 local terms energy: -623.421858 where: bonds (distance) C4'-P energy: -113.835 bonds (distance) P-C4' energy: -111.233 flat angles C4'-P-C4' energy: -133.215 flat angles P-C4'-P energy: -105.746 tors. eta vs tors. theta energy: -159.393 Dist. restrs. and SS energy: 5.034 (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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1761.862531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.862531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.590714 (E_RNA) where: Base-Base interactions energy: -1193.180 where: short stacking energy: -496.042 Base-Backbone interact. energy: 1.982 local terms energy: -575.392812 where: bonds (distance) C4'-P energy: -114.461 bonds (distance) P-C4' energy: -120.185 flat angles C4'-P-C4' energy: -120.390 flat angles P-C4'-P energy: -88.750 tors. eta vs tors. theta energy: -131.607 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1576.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.948616 (E_RNA) where: Base-Base interactions energy: -1042.022 where: short stacking energy: -438.425 Base-Backbone interact. energy: -2.647 local terms energy: -534.279929 where: bonds (distance) C4'-P energy: -109.499 bonds (distance) P-C4' energy: -119.596 flat angles C4'-P-C4' energy: -132.281 flat angles P-C4'-P energy: -69.270 tors. eta vs tors. theta energy: -103.633 Dist. restrs. and SS energy: 2.798 (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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1403.926662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.926662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.324874 (E_RNA) where: Base-Base interactions energy: -905.359 where: short stacking energy: -397.413 Base-Backbone interact. energy: -5.531 local terms energy: -500.434400 where: bonds (distance) C4'-P energy: -101.264 bonds (distance) P-C4' energy: -124.583 flat angles C4'-P-C4' energy: -97.618 flat angles P-C4'-P energy: -85.363 tors. eta vs tors. theta energy: -91.607 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1302.502212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.502212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.956917 (E_RNA) where: Base-Base interactions energy: -835.795 where: short stacking energy: -336.652 Base-Backbone interact. energy: 3.273 local terms energy: -479.435772 where: bonds (distance) C4'-P energy: -115.739 bonds (distance) P-C4' energy: -97.398 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -77.568 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1241.806783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.806783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.347398 (E_RNA) where: Base-Base interactions energy: -788.929 where: short stacking energy: -351.303 Base-Backbone interact. energy: -4.223 local terms energy: -461.194619 where: bonds (distance) C4'-P energy: -110.964 bonds (distance) P-C4' energy: -111.185 flat angles C4'-P-C4' energy: -109.030 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -84.002 Dist. restrs. and SS energy: 12.541 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2446.206958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.206958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.477950 (E_RNA) where: Base-Base interactions energy: -1675.386 where: short stacking energy: -714.577 Base-Backbone interact. energy: 2.253 local terms energy: -781.345178 where: bonds (distance) C4'-P energy: -146.578 bonds (distance) P-C4' energy: -146.219 flat angles C4'-P-C4' energy: -160.644 flat angles P-C4'-P energy: -105.401 tors. eta vs tors. theta energy: -222.504 Dist. restrs. and SS energy: 8.271 (S_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: 380 Temperature: 0.950000 Total energy: -2364.873901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.873901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.509738 (E_RNA) where: Base-Base interactions energy: -1624.862 where: short stacking energy: -695.212 Base-Backbone interact. energy: -6.036 local terms energy: -735.611775 where: bonds (distance) C4'-P energy: -127.336 bonds (distance) P-C4' energy: -129.685 flat angles C4'-P-C4' energy: -165.551 flat angles P-C4'-P energy: -97.584 tors. eta vs tors. theta energy: -215.456 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2255.933161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.225873 (E_RNA) where: Base-Base interactions energy: -1533.489 where: short stacking energy: -649.663 Base-Backbone interact. energy: -4.894 local terms energy: -719.842880 where: bonds (distance) C4'-P energy: -134.502 bonds (distance) P-C4' energy: -128.649 flat angles C4'-P-C4' energy: -152.789 flat angles P-C4'-P energy: -91.826 tors. eta vs tors. theta energy: -212.077 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2129.938145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.938145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.436211 (E_RNA) where: Base-Base interactions energy: -1440.576 where: short stacking energy: -613.074 Base-Backbone interact. energy: -2.166 local terms energy: -695.694125 where: bonds (distance) C4'-P energy: -134.777 bonds (distance) P-C4' energy: -135.458 flat angles C4'-P-C4' energy: -134.967 flat angles P-C4'-P energy: -95.031 tors. eta vs tors. theta energy: -195.461 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1979.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.362459 (E_RNA) where: Base-Base interactions energy: -1344.562 where: short stacking energy: -582.204 Base-Backbone interact. energy: -3.747 local terms energy: -638.054145 where: bonds (distance) C4'-P energy: -119.199 bonds (distance) P-C4' energy: -108.343 flat angles C4'-P-C4' energy: -149.821 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -168.087 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1791.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.443486 (E_RNA) where: Base-Base interactions energy: -1187.890 where: short stacking energy: -512.431 Base-Backbone interact. energy: -0.513 local terms energy: -605.040146 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -126.167 flat angles C4'-P-C4' energy: -124.286 flat angles P-C4'-P energy: -84.542 tors. eta vs tors. theta energy: -152.656 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1578.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.311386 (E_RNA) where: Base-Base interactions energy: -1033.517 where: short stacking energy: -447.493 Base-Backbone interact. energy: -1.236 local terms energy: -548.558393 where: bonds (distance) C4'-P energy: -111.343 bonds (distance) P-C4' energy: -116.913 flat angles C4'-P-C4' energy: -126.359 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -107.160 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1405.288254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.027346 (E_RNA) where: Base-Base interactions energy: -887.620 where: short stacking energy: -367.092 Base-Backbone interact. energy: -0.707 local terms energy: -523.700404 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -113.126 flat angles C4'-P-C4' energy: -99.023 flat angles P-C4'-P energy: -81.523 tors. eta vs tors. theta energy: -100.753 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1283.486044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.486044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.430176 (E_RNA) where: Base-Base interactions energy: -832.133 where: short stacking energy: -350.421 Base-Backbone interact. energy: -1.717 local terms energy: -456.580429 where: bonds (distance) C4'-P energy: -112.991 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -120.634 flat angles P-C4'-P energy: -72.676 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 6.944 (S_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: 380 Temperature: 1.350000 Total energy: -1264.881840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.881840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.258134 (E_RNA) where: Base-Base interactions energy: -800.887 where: short stacking energy: -341.351 Base-Backbone interact. energy: 7.745 local terms energy: -487.116651 where: bonds (distance) C4'-P energy: -113.447 bonds (distance) P-C4' energy: -137.083 flat angles C4'-P-C4' energy: -105.356 flat angles P-C4'-P energy: -55.344 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 15.376 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2417.310481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.310481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.735912 (E_RNA) where: Base-Base interactions energy: -1660.109 where: short stacking energy: -725.770 Base-Backbone interact. energy: -5.911 local terms energy: -758.715339 where: bonds (distance) C4'-P energy: -145.828 bonds (distance) P-C4' energy: -139.997 flat angles C4'-P-C4' energy: -152.261 flat angles P-C4'-P energy: -102.625 tors. eta vs tors. theta energy: -218.005 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2379.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.577370 (E_RNA) where: Base-Base interactions energy: -1642.942 where: short stacking energy: -714.534 Base-Backbone interact. energy: -2.824 local terms energy: -735.810980 where: bonds (distance) C4'-P energy: -127.113 bonds (distance) P-C4' energy: -125.290 flat angles C4'-P-C4' energy: -157.495 flat angles P-C4'-P energy: -99.774 tors. eta vs tors. theta energy: -226.139 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2282.400329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.400329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.907679 (E_RNA) where: Base-Base interactions energy: -1565.115 where: short stacking energy: -646.445 Base-Backbone interact. energy: -4.594 local terms energy: -716.198481 where: bonds (distance) C4'-P energy: -146.870 bonds (distance) P-C4' energy: -127.630 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -102.258 tors. eta vs tors. theta energy: -203.522 Dist. restrs. and SS energy: 3.507 (S_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: 381 Temperature: 1.050000 Total energy: -2151.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.654279 (E_RNA) where: Base-Base interactions energy: -1460.843 where: short stacking energy: -638.705 Base-Backbone interact. energy: -4.427 local terms energy: -697.384170 where: bonds (distance) C4'-P energy: -117.315 bonds (distance) P-C4' energy: -124.208 flat angles C4'-P-C4' energy: -160.331 flat angles P-C4'-P energy: -85.628 tors. eta vs tors. theta energy: -209.903 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2000.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.840681 (E_RNA) where: Base-Base interactions energy: -1328.715 where: short stacking energy: -572.865 Base-Backbone interact. energy: -0.369 local terms energy: -676.756766 where: bonds (distance) C4'-P energy: -123.007 bonds (distance) P-C4' energy: -129.091 flat angles C4'-P-C4' energy: -135.029 flat angles P-C4'-P energy: -101.714 tors. eta vs tors. theta energy: -187.915 Dist. restrs. and SS energy: 5.688 (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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1772.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.831648 (E_RNA) where: Base-Base interactions energy: -1170.074 where: short stacking energy: -514.173 Base-Backbone interact. energy: -0.758 local terms energy: -603.999827 where: bonds (distance) C4'-P energy: -107.944 bonds (distance) P-C4' energy: -127.380 flat angles C4'-P-C4' energy: -136.487 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -144.138 Dist. restrs. and SS energy: 2.062 (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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1545.662798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.662798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.363630 (E_RNA) where: Base-Base interactions energy: -1003.411 where: short stacking energy: -429.257 Base-Backbone interact. energy: -3.630 local terms energy: -541.322708 where: bonds (distance) C4'-P energy: -120.252 bonds (distance) P-C4' energy: -128.650 flat angles C4'-P-C4' energy: -122.446 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -105.224 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1379.061845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.061845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.193516 (E_RNA) where: Base-Base interactions energy: -872.376 where: short stacking energy: -369.377 Base-Backbone interact. energy: 0.504 local terms energy: -513.321430 where: bonds (distance) C4'-P energy: -125.592 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -127.299 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 6.132 (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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1287.389077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.389077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.970269 (E_RNA) where: Base-Base interactions energy: -855.612 where: short stacking energy: -372.578 Base-Backbone interact. energy: -4.204 local terms energy: -437.154579 where: bonds (distance) C4'-P energy: -99.007 bonds (distance) P-C4' energy: -133.434 flat angles C4'-P-C4' energy: -102.382 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 9.581 (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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1230.856930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.856930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.594076 (E_RNA) where: Base-Base interactions energy: -819.011 where: short stacking energy: -327.689 Base-Backbone interact. energy: 4.940 local terms energy: -427.523427 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -110.000 flat angles C4'-P-C4' energy: -97.918 flat angles P-C4'-P energy: -77.277 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2452.781510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.781510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.365980 (E_RNA) where: Base-Base interactions energy: -1655.809 where: short stacking energy: -735.444 Base-Backbone interact. energy: -4.064 local terms energy: -796.493119 where: bonds (distance) C4'-P energy: -139.623 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -165.102 flat angles P-C4'-P energy: -117.493 tors. eta vs tors. theta energy: -229.152 Dist. restrs. and SS energy: 3.584 (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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2356.051497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.051497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.246316 (E_RNA) where: Base-Base interactions energy: -1610.925 where: short stacking energy: -675.071 Base-Backbone interact. energy: -4.395 local terms energy: -751.926402 where: bonds (distance) C4'-P energy: -142.305 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -108.329 tors. eta vs tors. theta energy: -227.008 Dist. restrs. and SS energy: 11.195 (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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2284.751109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.751109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.724601 (E_RNA) where: Base-Base interactions energy: -1561.576 where: short stacking energy: -661.437 Base-Backbone interact. energy: -5.191 local terms energy: -721.957805 where: bonds (distance) C4'-P energy: -123.267 bonds (distance) P-C4' energy: -152.221 flat angles C4'-P-C4' energy: -156.271 flat angles P-C4'-P energy: -88.258 tors. eta vs tors. theta energy: -201.942 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2133.887577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.887577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.616907 (E_RNA) where: Base-Base interactions energy: -1444.113 where: short stacking energy: -625.680 Base-Backbone interact. energy: -1.762 local terms energy: -692.741811 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -134.913 flat angles C4'-P-C4' energy: -139.247 flat angles P-C4'-P energy: -92.247 tors. eta vs tors. theta energy: -197.286 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2045.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.652297 (E_RNA) where: Base-Base interactions energy: -1368.891 where: short stacking energy: -583.208 Base-Backbone interact. energy: 1.922 local terms energy: -682.682783 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -142.786 flat angles P-C4'-P energy: -96.892 tors. eta vs tors. theta energy: -186.694 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1799.812064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.812064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.188776 (E_RNA) where: Base-Base interactions energy: -1194.077 where: short stacking energy: -534.859 Base-Backbone interact. energy: -3.581 local terms energy: -612.530900 where: bonds (distance) C4'-P energy: -102.211 bonds (distance) P-C4' energy: -126.197 flat angles C4'-P-C4' energy: -145.310 flat angles P-C4'-P energy: -98.539 tors. eta vs tors. theta energy: -140.273 Dist. restrs. and SS energy: 10.377 (S_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: 382 Temperature: 1.200000 Total energy: -1587.254044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.254044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.091975 (E_RNA) where: Base-Base interactions energy: -1056.928 where: short stacking energy: -425.874 Base-Backbone interact. energy: -1.605 local terms energy: -537.559138 where: bonds (distance) C4'-P energy: -118.735 bonds (distance) P-C4' energy: -127.554 flat angles C4'-P-C4' energy: -111.048 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -107.208 Dist. restrs. and SS energy: 8.838 (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: 382 Temperature: 1.250000 Total energy: -1402.136641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.136641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.584989 (E_RNA) where: Base-Base interactions energy: -893.240 where: short stacking energy: -407.887 Base-Backbone interact. energy: 0.552 local terms energy: -516.897338 where: bonds (distance) C4'-P energy: -115.517 bonds (distance) P-C4' energy: -117.412 flat angles C4'-P-C4' energy: -107.085 flat angles P-C4'-P energy: -77.663 tors. eta vs tors. theta energy: -99.221 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1263.873405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.873405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.381737 (E_RNA) where: Base-Base interactions energy: -849.684 where: short stacking energy: -362.080 Base-Backbone interact. energy: 8.784 local terms energy: -436.482095 where: bonds (distance) C4'-P energy: -88.707 bonds (distance) P-C4' energy: -106.033 flat angles C4'-P-C4' energy: -116.098 flat angles P-C4'-P energy: -61.793 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: 13.508 (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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1249.259560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.259560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.706863 (E_RNA) where: Base-Base interactions energy: -784.933 where: short stacking energy: -332.649 Base-Backbone interact. energy: 4.764 local terms energy: -485.538265 where: bonds (distance) C4'-P energy: -122.601 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -104.712 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -74.392 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2455.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.642449 (E_RNA) where: Base-Base interactions energy: -1659.409 where: short stacking energy: -701.173 Base-Backbone interact. energy: 3.891 local terms energy: -801.124446 where: bonds (distance) C4'-P energy: -141.727 bonds (distance) P-C4' energy: -157.040 flat angles C4'-P-C4' energy: -162.711 flat angles P-C4'-P energy: -106.702 tors. eta vs tors. theta energy: -232.944 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2378.159673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.159673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.530597 (E_RNA) where: Base-Base interactions energy: -1625.782 where: short stacking energy: -694.348 Base-Backbone interact. energy: -1.644 local terms energy: -762.103927 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -143.198 flat angles C4'-P-C4' energy: -162.896 flat angles P-C4'-P energy: -109.181 tors. eta vs tors. theta energy: -220.040 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2286.935064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.935064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.637074 (E_RNA) where: Base-Base interactions energy: -1563.402 where: short stacking energy: -674.844 Base-Backbone interact. energy: 0.351 local terms energy: -727.585982 where: bonds (distance) C4'-P energy: -145.279 bonds (distance) P-C4' energy: -134.373 flat angles C4'-P-C4' energy: -153.840 flat angles P-C4'-P energy: -93.304 tors. eta vs tors. theta energy: -200.790 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2157.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.318402 (E_RNA) where: Base-Base interactions energy: -1489.531 where: short stacking energy: -637.932 Base-Backbone interact. energy: -3.482 local terms energy: -669.305253 where: bonds (distance) C4'-P energy: -132.970 bonds (distance) P-C4' energy: -115.233 flat angles C4'-P-C4' energy: -131.725 flat angles P-C4'-P energy: -99.585 tors. eta vs tors. theta energy: -189.792 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2005.481453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.481453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.965050 (E_RNA) where: Base-Base interactions energy: -1340.087 where: short stacking energy: -585.525 Base-Backbone interact. energy: -3.636 local terms energy: -667.241751 where: bonds (distance) C4'-P energy: -125.416 bonds (distance) P-C4' energy: -114.245 flat angles C4'-P-C4' energy: -140.088 flat angles P-C4'-P energy: -110.600 tors. eta vs tors. theta energy: -176.892 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1780.882832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.882832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.351294 (E_RNA) where: Base-Base interactions energy: -1165.445 where: short stacking energy: -485.394 Base-Backbone interact. energy: -0.982 local terms energy: -621.924308 where: bonds (distance) C4'-P energy: -123.991 bonds (distance) P-C4' energy: -141.620 flat angles C4'-P-C4' energy: -135.986 flat angles P-C4'-P energy: -85.238 tors. eta vs tors. theta energy: -135.089 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1567.012746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.012746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.337257 (E_RNA) where: Base-Base interactions energy: -1031.709 where: short stacking energy: -461.961 Base-Backbone interact. energy: -4.768 local terms energy: -532.860287 where: bonds (distance) C4'-P energy: -114.368 bonds (distance) P-C4' energy: -93.506 flat angles C4'-P-C4' energy: -114.879 flat angles P-C4'-P energy: -80.475 tors. eta vs tors. theta energy: -129.633 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1461.087404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.087404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.995889 (E_RNA) where: Base-Base interactions energy: -964.057 where: short stacking energy: -420.302 Base-Backbone interact. energy: -1.942 local terms energy: -498.997036 where: bonds (distance) C4'-P energy: -99.440 bonds (distance) P-C4' energy: -125.011 flat angles C4'-P-C4' energy: -123.773 flat angles P-C4'-P energy: -64.708 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: 3.908 (S_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: 383 Temperature: 1.300000 Total energy: -1294.277020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.277020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.483437 (E_RNA) where: Base-Base interactions energy: -818.857 where: short stacking energy: -306.672 Base-Backbone interact. energy: 1.738 local terms energy: -491.364479 where: bonds (distance) C4'-P energy: -108.609 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -120.911 flat angles P-C4'-P energy: -69.265 tors. eta vs tors. theta energy: -85.150 Dist. restrs. and SS energy: 14.206 (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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1315.960422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.960422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.364879 (E_RNA) where: Base-Base interactions energy: -845.328 where: short stacking energy: -349.726 Base-Backbone interact. energy: 3.259 local terms energy: -478.295907 where: bonds (distance) C4'-P energy: -106.898 bonds (distance) P-C4' energy: -113.316 flat angles C4'-P-C4' energy: -107.335 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 4.404 (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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2432.212443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.212443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.791970 (E_RNA) where: Base-Base interactions energy: -1667.462 where: short stacking energy: -696.915 Base-Backbone interact. energy: -3.724 local terms energy: -762.605659 where: bonds (distance) C4'-P energy: -143.104 bonds (distance) P-C4' energy: -148.546 flat angles C4'-P-C4' energy: -152.944 flat angles P-C4'-P energy: -89.273 tors. eta vs tors. theta energy: -228.738 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2392.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.924395 (E_RNA) where: Base-Base interactions energy: -1636.763 where: short stacking energy: -688.048 Base-Backbone interact. energy: -1.532 local terms energy: -762.628611 where: bonds (distance) C4'-P energy: -147.157 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -161.776 flat angles P-C4'-P energy: -108.677 tors. eta vs tors. theta energy: -222.179 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2239.829984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.829984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.671206 (E_RNA) where: Base-Base interactions energy: -1541.312 where: short stacking energy: -665.974 Base-Backbone interact. energy: -6.158 local terms energy: -697.201208 where: bonds (distance) C4'-P energy: -128.245 bonds (distance) P-C4' energy: -128.092 flat angles C4'-P-C4' energy: -153.575 flat angles P-C4'-P energy: -80.700 tors. eta vs tors. theta energy: -206.588 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2159.743858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.743858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.891545 (E_RNA) where: Base-Base interactions energy: -1469.711 where: short stacking energy: -621.079 Base-Backbone interact. energy: -2.378 local terms energy: -693.802204 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -150.101 flat angles P-C4'-P energy: -97.804 tors. eta vs tors. theta energy: -207.796 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1993.992266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.992266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.717804 (E_RNA) where: Base-Base interactions energy: -1361.409 where: short stacking energy: -587.871 Base-Backbone interact. energy: -1.234 local terms energy: -640.075411 where: bonds (distance) C4'-P energy: -100.817 bonds (distance) P-C4' energy: -121.641 flat angles C4'-P-C4' energy: -155.044 flat angles P-C4'-P energy: -97.166 tors. eta vs tors. theta energy: -165.407 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1753.687620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.687620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.151385 (E_RNA) where: Base-Base interactions energy: -1137.467 where: short stacking energy: -499.612 Base-Backbone interact. energy: -2.555 local terms energy: -623.128692 where: bonds (distance) C4'-P energy: -109.610 bonds (distance) P-C4' energy: -132.478 flat angles C4'-P-C4' energy: -137.243 flat angles P-C4'-P energy: -92.023 tors. eta vs tors. theta energy: -151.774 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1663.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.574483 (E_RNA) where: Base-Base interactions energy: -1060.347 where: short stacking energy: -468.394 Base-Backbone interact. energy: 1.571 local terms energy: -607.798090 where: bonds (distance) C4'-P energy: -120.608 bonds (distance) P-C4' energy: -129.398 flat angles C4'-P-C4' energy: -146.152 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -140.176 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1455.766694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.766694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.011920 (E_RNA) where: Base-Base interactions energy: -910.953 where: short stacking energy: -417.281 Base-Backbone interact. energy: 6.327 local terms energy: -557.386434 where: bonds (distance) C4'-P energy: -121.760 bonds (distance) P-C4' energy: -108.919 flat angles C4'-P-C4' energy: -112.653 flat angles P-C4'-P energy: -86.942 tors. eta vs tors. theta energy: -127.113 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1378.259610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.259610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.919825 (E_RNA) where: Base-Base interactions energy: -904.206 where: short stacking energy: -380.238 Base-Backbone interact. energy: -1.931 local terms energy: -478.783406 where: bonds (distance) C4'-P energy: -101.973 bonds (distance) P-C4' energy: -103.560 flat angles C4'-P-C4' energy: -124.677 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 6.660 (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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1230.264184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.264184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.763424 (E_RNA) where: Base-Base interactions energy: -788.820 where: short stacking energy: -335.015 Base-Backbone interact. energy: 8.925 local terms energy: -459.868550 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -119.226 flat angles C4'-P-C4' energy: -98.566 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2447.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.895049 (E_RNA) where: Base-Base interactions energy: -1665.445 where: short stacking energy: -726.243 Base-Backbone interact. energy: -2.652 local terms energy: -781.797783 where: bonds (distance) C4'-P energy: -145.761 bonds (distance) P-C4' energy: -129.255 flat angles C4'-P-C4' energy: -156.047 flat angles P-C4'-P energy: -114.040 tors. eta vs tors. theta energy: -236.696 Dist. restrs. and SS energy: 1.959 (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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2377.549537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.549537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.217269 (E_RNA) where: Base-Base interactions energy: -1649.851 where: short stacking energy: -692.797 Base-Backbone interact. energy: 1.794 local terms energy: -738.160075 where: bonds (distance) C4'-P energy: -125.740 bonds (distance) P-C4' energy: -138.637 flat angles C4'-P-C4' energy: -156.156 flat angles P-C4'-P energy: -95.498 tors. eta vs tors. theta energy: -222.129 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2268.984810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.984810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.470477 (E_RNA) where: Base-Base interactions energy: -1516.126 where: short stacking energy: -651.399 Base-Backbone interact. energy: -2.255 local terms energy: -756.090139 where: bonds (distance) C4'-P energy: -134.810 bonds (distance) P-C4' energy: -143.925 flat angles C4'-P-C4' energy: -161.484 flat angles P-C4'-P energy: -107.348 tors. eta vs tors. theta energy: -208.524 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2115.262053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.262053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.042559 (E_RNA) where: Base-Base interactions energy: -1423.563 where: short stacking energy: -596.990 Base-Backbone interact. energy: -3.114 local terms energy: -695.365733 where: bonds (distance) C4'-P energy: -128.781 bonds (distance) P-C4' energy: -139.693 flat angles C4'-P-C4' energy: -138.575 flat angles P-C4'-P energy: -105.959 tors. eta vs tors. theta energy: -182.357 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2019.726779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.726779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.147065 (E_RNA) where: Base-Base interactions energy: -1348.907 where: short stacking energy: -556.768 Base-Backbone interact. energy: -5.637 local terms energy: -669.603010 where: bonds (distance) C4'-P energy: -129.322 bonds (distance) P-C4' energy: -131.530 flat angles C4'-P-C4' energy: -152.004 flat angles P-C4'-P energy: -88.604 tors. eta vs tors. theta energy: -168.144 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1716.110625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.110625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.574256 (E_RNA) where: Base-Base interactions energy: -1142.457 where: short stacking energy: -485.552 Base-Backbone interact. energy: -1.019 local terms energy: -576.098208 where: bonds (distance) C4'-P energy: -105.676 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -125.993 flat angles P-C4'-P energy: -82.438 tors. eta vs tors. theta energy: -132.102 Dist. restrs. and SS energy: 3.464 (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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1713.840730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.840730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.630947 (E_RNA) where: Base-Base interactions energy: -1115.020 where: short stacking energy: -473.421 Base-Backbone interact. energy: -0.622 local terms energy: -602.988529 where: bonds (distance) C4'-P energy: -115.427 bonds (distance) P-C4' energy: -124.335 flat angles C4'-P-C4' energy: -132.015 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -143.543 Dist. restrs. and SS energy: 4.790 (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: 385 Temperature: 1.250000 Total energy: -1476.027385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.027385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.108701 (E_RNA) where: Base-Base interactions energy: -938.761 where: short stacking energy: -406.765 Base-Backbone interact. energy: 1.453 local terms energy: -542.800327 where: bonds (distance) C4'-P energy: -114.758 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -131.319 flat angles P-C4'-P energy: -74.849 tors. eta vs tors. theta energy: -103.887 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1312.235029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.235029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.661476 (E_RNA) where: Base-Base interactions energy: -843.580 where: short stacking energy: -372.362 Base-Backbone interact. energy: -2.211 local terms energy: -493.870616 where: bonds (distance) C4'-P energy: -114.560 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -98.960 flat angles P-C4'-P energy: -71.233 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: 27.426 (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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1236.167068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.167068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.842539 (E_RNA) where: Base-Base interactions energy: -798.554 where: short stacking energy: -340.419 Base-Backbone interact. energy: -2.398 local terms energy: -449.890084 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -115.205 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -69.881 tors. eta vs tors. theta energy: -90.999 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2428.619263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.619263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.962625 (E_RNA) where: Base-Base interactions energy: -1649.593 where: short stacking energy: -705.324 Base-Backbone interact. energy: -5.367 local terms energy: -775.003008 where: bonds (distance) C4'-P energy: -137.792 bonds (distance) P-C4' energy: -140.595 flat angles C4'-P-C4' energy: -165.987 flat angles P-C4'-P energy: -110.538 tors. eta vs tors. theta energy: -220.091 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2373.695793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.695793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.273495 (E_RNA) where: Base-Base interactions energy: -1631.783 where: short stacking energy: -676.701 Base-Backbone interact. energy: -5.812 local terms energy: -744.678421 where: bonds (distance) C4'-P energy: -128.481 bonds (distance) P-C4' energy: -140.326 flat angles C4'-P-C4' energy: -153.427 flat angles P-C4'-P energy: -103.507 tors. eta vs tors. theta energy: -218.938 Dist. restrs. and SS energy: 8.578 (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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2221.544906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.544906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.607007 (E_RNA) where: Base-Base interactions energy: -1487.956 where: short stacking energy: -649.663 Base-Backbone interact. energy: -3.668 local terms energy: -734.982648 where: bonds (distance) C4'-P energy: -138.808 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -149.893 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -208.984 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2131.106661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.787441 (E_RNA) where: Base-Base interactions energy: -1444.110 where: short stacking energy: -612.564 Base-Backbone interact. energy: -1.813 local terms energy: -693.864540 where: bonds (distance) C4'-P energy: -126.167 bonds (distance) P-C4' energy: -140.706 flat angles C4'-P-C4' energy: -143.841 flat angles P-C4'-P energy: -97.340 tors. eta vs tors. theta energy: -185.811 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2000.465484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.465484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.035537 (E_RNA) where: Base-Base interactions energy: -1348.846 where: short stacking energy: -564.334 Base-Backbone interact. energy: -4.033 local terms energy: -655.156223 where: bonds (distance) C4'-P energy: -117.609 bonds (distance) P-C4' energy: -116.161 flat angles C4'-P-C4' energy: -149.946 flat angles P-C4'-P energy: -93.853 tors. eta vs tors. theta energy: -177.587 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1721.966516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.929504 (E_RNA) where: Base-Base interactions energy: -1139.435 where: short stacking energy: -494.777 Base-Backbone interact. energy: -0.861 local terms energy: -583.632676 where: bonds (distance) C4'-P energy: -112.148 bonds (distance) P-C4' energy: -122.529 flat angles C4'-P-C4' energy: -126.290 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -132.145 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1706.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.732256 (E_RNA) where: Base-Base interactions energy: -1127.761 where: short stacking energy: -462.132 Base-Backbone interact. energy: -0.756 local terms energy: -582.215231 where: bonds (distance) C4'-P energy: -99.823 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -143.255 flat angles P-C4'-P energy: -79.567 tors. eta vs tors. theta energy: -135.574 Dist. restrs. and SS energy: 4.459 (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: 386 Temperature: 1.250000 Total energy: -1522.980902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.980902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.400739 (E_RNA) where: Base-Base interactions energy: -975.085 where: short stacking energy: -404.582 Base-Backbone interact. energy: -4.016 local terms energy: -545.299817 where: bonds (distance) C4'-P energy: -125.584 bonds (distance) P-C4' energy: -113.930 flat angles C4'-P-C4' energy: -121.420 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -114.225 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1274.984894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.984894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.642711 (E_RNA) where: Base-Base interactions energy: -806.777 where: short stacking energy: -323.469 Base-Backbone interact. energy: 0.165 local terms energy: -484.030102 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -118.173 flat angles C4'-P-C4' energy: -106.232 flat angles P-C4'-P energy: -69.917 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 15.658 (S_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: 386 Temperature: 1.350000 Total energy: -1236.466346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.466346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.259763 (E_RNA) where: Base-Base interactions energy: -779.808 where: short stacking energy: -327.258 Base-Backbone interact. energy: 1.797 local terms energy: -467.249166 where: bonds (distance) C4'-P energy: -117.681 bonds (distance) P-C4' energy: -117.870 flat angles C4'-P-C4' energy: -106.510 flat angles P-C4'-P energy: -66.933 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2422.638713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.638713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.867682 (E_RNA) where: Base-Base interactions energy: -1640.080 where: short stacking energy: -705.476 Base-Backbone interact. energy: -3.366 local terms energy: -781.421641 where: bonds (distance) C4'-P energy: -148.430 bonds (distance) P-C4' energy: -143.679 flat angles C4'-P-C4' energy: -161.084 flat angles P-C4'-P energy: -96.313 tors. eta vs tors. theta energy: -231.916 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2365.355957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.355957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.729665 (E_RNA) where: Base-Base interactions energy: -1624.992 where: short stacking energy: -690.248 Base-Backbone interact. energy: -6.554 local terms energy: -743.183409 where: bonds (distance) C4'-P energy: -136.215 bonds (distance) P-C4' energy: -136.886 flat angles C4'-P-C4' energy: -149.152 flat angles P-C4'-P energy: -110.401 tors. eta vs tors. theta energy: -210.530 Dist. restrs. and SS energy: 9.374 (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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2225.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.196457 (E_RNA) where: Base-Base interactions energy: -1513.470 where: short stacking energy: -668.805 Base-Backbone interact. energy: -2.207 local terms energy: -714.518742 where: bonds (distance) C4'-P energy: -127.539 bonds (distance) P-C4' energy: -130.819 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -93.853 tors. eta vs tors. theta energy: -210.055 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2122.027502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.027502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.283981 (E_RNA) where: Base-Base interactions energy: -1460.730 where: short stacking energy: -618.732 Base-Backbone interact. energy: -1.578 local terms energy: -664.976167 where: bonds (distance) C4'-P energy: -130.056 bonds (distance) P-C4' energy: -117.081 flat angles C4'-P-C4' energy: -155.794 flat angles P-C4'-P energy: -70.439 tors. eta vs tors. theta energy: -191.606 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1989.653768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.653768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.138563 (E_RNA) where: Base-Base interactions energy: -1337.859 where: short stacking energy: -566.542 Base-Backbone interact. energy: -0.041 local terms energy: -657.238111 where: bonds (distance) C4'-P energy: -130.389 bonds (distance) P-C4' energy: -133.255 flat angles C4'-P-C4' energy: -121.635 flat angles P-C4'-P energy: -96.161 tors. eta vs tors. theta energy: -175.797 Dist. restrs. and SS energy: 5.485 (S_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: 387 Temperature: 1.150000 Total energy: -1760.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.434414 (E_RNA) where: Base-Base interactions energy: -1158.431 where: short stacking energy: -506.339 Base-Backbone interact. energy: -2.028 local terms energy: -603.975479 where: bonds (distance) C4'-P energy: -130.966 bonds (distance) P-C4' energy: -121.837 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -134.202 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1679.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.587827 (E_RNA) where: Base-Base interactions energy: -1115.035 where: short stacking energy: -456.807 Base-Backbone interact. energy: -0.862 local terms energy: -566.690699 where: bonds (distance) C4'-P energy: -112.370 bonds (distance) P-C4' energy: -106.251 flat angles C4'-P-C4' energy: -135.461 flat angles P-C4'-P energy: -78.170 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. 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: -1503.993375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.901940 (E_RNA) where: Base-Base interactions energy: -979.807 where: short stacking energy: -399.242 Base-Backbone interact. energy: -1.535 local terms energy: -524.560230 where: bonds (distance) C4'-P energy: -100.064 bonds (distance) P-C4' energy: -123.951 flat angles C4'-P-C4' energy: -109.402 flat angles P-C4'-P energy: -91.159 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1312.223210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.223210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.426401 (E_RNA) where: Base-Base interactions energy: -842.676 where: short stacking energy: -359.124 Base-Backbone interact. energy: -2.872 local terms energy: -478.878278 where: bonds (distance) C4'-P energy: -113.031 bonds (distance) P-C4' energy: -121.582 flat angles C4'-P-C4' energy: -111.906 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1280.905169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.905169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.266524 (E_RNA) where: Base-Base interactions energy: -838.618 where: short stacking energy: -341.327 Base-Backbone interact. energy: -3.147 local terms energy: -451.501632 where: bonds (distance) C4'-P energy: -111.204 bonds (distance) P-C4' energy: -102.893 flat angles C4'-P-C4' energy: -115.987 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -63.996 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2430.981720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.287125 (E_RNA) where: Base-Base interactions energy: -1644.011 where: short stacking energy: -724.469 Base-Backbone interact. energy: -3.834 local terms energy: -785.441829 where: bonds (distance) C4'-P energy: -140.378 bonds (distance) P-C4' energy: -129.739 flat angles C4'-P-C4' energy: -174.278 flat angles P-C4'-P energy: -108.593 tors. eta vs tors. theta energy: -232.453 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2373.264831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.264831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.488208 (E_RNA) where: Base-Base interactions energy: -1623.652 where: short stacking energy: -684.925 Base-Backbone interact. energy: -6.726 local terms energy: -753.110523 where: bonds (distance) C4'-P energy: -135.838 bonds (distance) P-C4' energy: -139.445 flat angles C4'-P-C4' energy: -159.889 flat angles P-C4'-P energy: -101.577 tors. eta vs tors. theta energy: -216.362 Dist. restrs. and SS energy: 10.223 (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: 388 Temperature: 1.000000 Total energy: -2228.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.759978 (E_RNA) where: Base-Base interactions energy: -1517.095 where: short stacking energy: -643.040 Base-Backbone interact. energy: 3.195 local terms energy: -718.859607 where: bonds (distance) C4'-P energy: -115.863 bonds (distance) P-C4' energy: -137.741 flat angles C4'-P-C4' energy: -155.511 flat angles P-C4'-P energy: -108.738 tors. eta vs tors. theta energy: -201.007 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2157.698977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.698977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.401345 (E_RNA) where: Base-Base interactions energy: -1484.458 where: short stacking energy: -627.151 Base-Backbone interact. energy: 10.592 local terms energy: -687.535366 where: bonds (distance) C4'-P energy: -128.491 bonds (distance) P-C4' energy: -122.661 flat angles C4'-P-C4' energy: -146.277 flat angles P-C4'-P energy: -99.484 tors. eta vs tors. theta energy: -190.622 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1988.474399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.474399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.053403 (E_RNA) where: Base-Base interactions energy: -1332.833 where: short stacking energy: -565.407 Base-Backbone interact. energy: -0.213 local terms energy: -661.007810 where: bonds (distance) C4'-P energy: -141.930 bonds (distance) P-C4' energy: -128.711 flat angles C4'-P-C4' energy: -134.777 flat angles P-C4'-P energy: -95.325 tors. eta vs tors. theta energy: -160.265 Dist. restrs. and SS energy: 5.579 (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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1752.674489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.674489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.765856 (E_RNA) where: Base-Base interactions energy: -1176.205 where: short stacking energy: -492.412 Base-Backbone interact. energy: -3.028 local terms energy: -579.532319 where: bonds (distance) C4'-P energy: -116.952 bonds (distance) P-C4' energy: -134.636 flat angles C4'-P-C4' energy: -119.604 flat angles P-C4'-P energy: -77.955 tors. eta vs tors. theta energy: -130.386 Dist. restrs. and SS energy: 6.091 (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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1626.398803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.398803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.534218 (E_RNA) where: Base-Base interactions energy: -1076.207 where: short stacking energy: -455.221 Base-Backbone interact. energy: -1.458 local terms energy: -551.869507 where: bonds (distance) C4'-P energy: -115.229 bonds (distance) P-C4' energy: -112.931 flat angles C4'-P-C4' energy: -119.213 flat angles P-C4'-P energy: -80.271 tors. eta vs tors. theta energy: -124.226 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1535.915722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.915722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.963532 (E_RNA) where: Base-Base interactions energy: -1004.938 where: short stacking energy: -442.701 Base-Backbone interact. energy: -1.212 local terms energy: -531.813479 where: bonds (distance) C4'-P energy: -107.723 bonds (distance) P-C4' energy: -104.277 flat angles C4'-P-C4' energy: -130.129 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -116.456 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1306.025253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.025253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.240278 (E_RNA) where: Base-Base interactions energy: -827.415 where: short stacking energy: -372.484 Base-Backbone interact. energy: 2.663 local terms energy: -490.488459 where: bonds (distance) C4'-P energy: -101.968 bonds (distance) P-C4' energy: -101.015 flat angles C4'-P-C4' energy: -138.329 flat angles P-C4'-P energy: -71.703 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1284.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.865775 (E_RNA) where: Base-Base interactions energy: -824.597 where: short stacking energy: -362.491 Base-Backbone interact. energy: 0.075 local terms energy: -470.344347 where: bonds (distance) C4'-P energy: -98.745 bonds (distance) P-C4' energy: -106.051 flat angles C4'-P-C4' energy: -113.823 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -80.276 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2426.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.962590 (E_RNA) where: Base-Base interactions energy: -1640.180 where: short stacking energy: -716.221 Base-Backbone interact. energy: -0.665 local terms energy: -787.117605 where: bonds (distance) C4'-P energy: -145.157 bonds (distance) P-C4' energy: -148.201 flat angles C4'-P-C4' energy: -165.240 flat angles P-C4'-P energy: -91.194 tors. eta vs tors. theta energy: -237.326 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2359.675032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.675032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.524592 (E_RNA) where: Base-Base interactions energy: -1617.917 where: short stacking energy: -698.227 Base-Backbone interact. energy: -5.188 local terms energy: -746.419263 where: bonds (distance) C4'-P energy: -137.973 bonds (distance) P-C4' energy: -135.276 flat angles C4'-P-C4' energy: -153.837 flat angles P-C4'-P energy: -103.115 tors. eta vs tors. theta energy: -216.218 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2264.511261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.511261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.824126 (E_RNA) where: Base-Base interactions energy: -1538.992 where: short stacking energy: -651.269 Base-Backbone interact. energy: -4.852 local terms energy: -724.979877 where: bonds (distance) C4'-P energy: -132.334 bonds (distance) P-C4' energy: -129.441 flat angles C4'-P-C4' energy: -163.554 flat angles P-C4'-P energy: -99.446 tors. eta vs tors. theta energy: -200.205 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2157.606508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.606508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.731469 (E_RNA) where: Base-Base interactions energy: -1460.531 where: short stacking energy: -629.295 Base-Backbone interact. energy: -5.579 local terms energy: -696.621320 where: bonds (distance) C4'-P energy: -143.025 bonds (distance) P-C4' energy: -120.755 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -110.816 tors. eta vs tors. theta energy: -179.115 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1973.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.732675 (E_RNA) where: Base-Base interactions energy: -1339.188 where: short stacking energy: -597.372 Base-Backbone interact. energy: -2.169 local terms energy: -637.376375 where: bonds (distance) C4'-P energy: -102.964 bonds (distance) P-C4' energy: -118.293 flat angles C4'-P-C4' energy: -146.445 flat angles P-C4'-P energy: -100.485 tors. eta vs tors. theta energy: -169.189 Dist. restrs. and SS energy: 5.179 (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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1745.089406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.089406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.591224 (E_RNA) where: Base-Base interactions energy: -1148.184 where: short stacking energy: -467.673 Base-Backbone interact. energy: 0.574 local terms energy: -600.981463 where: bonds (distance) C4'-P energy: -132.136 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -143.920 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -127.052 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1651.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.648491 (E_RNA) where: Base-Base interactions energy: -1095.035 where: short stacking energy: -460.823 Base-Backbone interact. energy: 4.107 local terms energy: -561.720375 where: bonds (distance) C4'-P energy: -119.347 bonds (distance) P-C4' energy: -113.510 flat angles C4'-P-C4' energy: -131.955 flat angles P-C4'-P energy: -78.303 tors. eta vs tors. theta energy: -118.606 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1496.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.782651 (E_RNA) where: Base-Base interactions energy: -934.167 where: short stacking energy: -388.581 Base-Backbone interact. energy: -6.089 local terms energy: -558.526722 where: bonds (distance) C4'-P energy: -132.272 bonds (distance) P-C4' energy: -126.469 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -97.857 Dist. restrs. and SS energy: 2.369 (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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1297.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.764709 (E_RNA) where: Base-Base interactions energy: -853.232 where: short stacking energy: -349.224 Base-Backbone interact. energy: -2.889 local terms energy: -448.643808 where: bonds (distance) C4'-P energy: -99.456 bonds (distance) P-C4' energy: -90.825 flat angles C4'-P-C4' energy: -104.161 flat angles P-C4'-P energy: -71.768 tors. eta vs tors. theta energy: -82.434 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1218.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.015315 (E_RNA) where: Base-Base interactions energy: -813.671 where: short stacking energy: -342.549 Base-Backbone interact. energy: 4.086 local terms energy: -422.430031 where: bonds (distance) C4'-P energy: -83.997 bonds (distance) P-C4' energy: -112.472 flat angles C4'-P-C4' energy: -105.773 flat angles P-C4'-P energy: -57.845 tors. eta vs tors. theta energy: -62.343 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2378.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.719868 (E_RNA) where: Base-Base interactions energy: -1620.099 where: short stacking energy: -698.433 Base-Backbone interact. energy: -3.699 local terms energy: -755.922564 where: bonds (distance) C4'-P energy: -138.995 bonds (distance) P-C4' energy: -129.072 flat angles C4'-P-C4' energy: -158.720 flat angles P-C4'-P energy: -102.872 tors. eta vs tors. theta energy: -226.265 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2355.937819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.398177 (E_RNA) where: Base-Base interactions energy: -1612.553 where: short stacking energy: -700.978 Base-Backbone interact. energy: -4.281 local terms energy: -750.564862 where: bonds (distance) C4'-P energy: -139.702 bonds (distance) P-C4' energy: -141.407 flat angles C4'-P-C4' energy: -155.934 flat angles P-C4'-P energy: -91.365 tors. eta vs tors. theta energy: -222.156 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2257.240155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.240155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.618872 (E_RNA) where: Base-Base interactions energy: -1534.853 where: short stacking energy: -640.091 Base-Backbone interact. energy: -4.763 local terms energy: -722.002979 where: bonds (distance) C4'-P energy: -144.656 bonds (distance) P-C4' energy: -129.281 flat angles C4'-P-C4' energy: -157.040 flat angles P-C4'-P energy: -89.969 tors. eta vs tors. theta energy: -201.057 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2148.123435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.123435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.020251 (E_RNA) where: Base-Base interactions energy: -1479.836 where: short stacking energy: -624.067 Base-Backbone interact. energy: -3.785 local terms energy: -670.398611 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -118.661 flat angles C4'-P-C4' energy: -143.201 flat angles P-C4'-P energy: -105.793 tors. eta vs tors. theta energy: -180.584 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1940.431685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.431685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.892689 (E_RNA) where: Base-Base interactions energy: -1277.198 where: short stacking energy: -553.610 Base-Backbone interact. energy: -2.126 local terms energy: -668.568386 where: bonds (distance) C4'-P energy: -137.343 bonds (distance) P-C4' energy: -139.553 flat angles C4'-P-C4' energy: -116.525 flat angles P-C4'-P energy: -102.333 tors. eta vs tors. theta energy: -172.814 Dist. restrs. and SS energy: 7.461 (S_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: 390 Temperature: 1.150000 Total energy: -1716.934406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.923774 (E_RNA) where: Base-Base interactions energy: -1121.008 where: short stacking energy: -468.583 Base-Backbone interact. energy: -3.439 local terms energy: -599.476380 where: bonds (distance) C4'-P energy: -127.054 bonds (distance) P-C4' energy: -130.662 flat angles C4'-P-C4' energy: -125.627 flat angles P-C4'-P energy: -85.975 tors. eta vs tors. theta energy: -130.159 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1612.034875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.034875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.212869 (E_RNA) where: Base-Base interactions energy: -1069.138 where: short stacking energy: -457.215 Base-Backbone interact. energy: 4.880 local terms energy: -549.954835 where: bonds (distance) C4'-P energy: -126.709 bonds (distance) P-C4' energy: -114.789 flat angles C4'-P-C4' energy: -116.934 flat angles P-C4'-P energy: -77.930 tors. eta vs tors. theta energy: -113.592 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1522.570090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.570090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.211904 (E_RNA) where: Base-Base interactions energy: -999.794 where: short stacking energy: -428.686 Base-Backbone interact. energy: -2.250 local terms energy: -522.167768 where: bonds (distance) C4'-P energy: -115.276 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -113.081 flat angles P-C4'-P energy: -89.416 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1287.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.322729 (E_RNA) where: Base-Base interactions energy: -794.333 where: short stacking energy: -332.074 Base-Backbone interact. energy: -1.736 local terms energy: -505.254434 where: bonds (distance) C4'-P energy: -148.036 bonds (distance) P-C4' energy: -121.566 flat angles C4'-P-C4' energy: -124.895 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1284.370402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.370402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.230254 (E_RNA) where: Base-Base interactions energy: -854.248 where: short stacking energy: -366.717 Base-Backbone interact. energy: 0.006 local terms energy: -446.988369 where: bonds (distance) C4'-P energy: -80.020 bonds (distance) P-C4' energy: -114.761 flat angles C4'-P-C4' energy: -95.374 flat angles P-C4'-P energy: -74.120 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: 16.860 (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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2410.341694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.341694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.585057 (E_RNA) where: Base-Base interactions energy: -1632.629 where: short stacking energy: -708.454 Base-Backbone interact. energy: -2.500 local terms energy: -776.455428 where: bonds (distance) C4'-P energy: -148.172 bonds (distance) P-C4' energy: -144.758 flat angles C4'-P-C4' energy: -163.101 flat angles P-C4'-P energy: -101.432 tors. eta vs tors. theta energy: -218.992 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2336.208765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.208765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.897037 (E_RNA) where: Base-Base interactions energy: -1580.600 where: short stacking energy: -659.021 Base-Backbone interact. energy: -2.497 local terms energy: -761.800292 where: bonds (distance) C4'-P energy: -148.154 bonds (distance) P-C4' energy: -137.682 flat angles C4'-P-C4' energy: -154.434 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -215.983 Dist. restrs. and SS energy: 8.688 (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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2241.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.420213 (E_RNA) where: Base-Base interactions energy: -1544.677 where: short stacking energy: -658.017 Base-Backbone interact. energy: 5.017 local terms energy: -705.760151 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -109.646 flat angles C4'-P-C4' energy: -144.653 flat angles P-C4'-P energy: -118.550 tors. eta vs tors. theta energy: -200.243 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2138.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.513157 (E_RNA) where: Base-Base interactions energy: -1460.451 where: short stacking energy: -596.677 Base-Backbone interact. energy: 1.801 local terms energy: -685.863102 where: bonds (distance) C4'-P energy: -108.983 bonds (distance) P-C4' energy: -136.071 flat angles C4'-P-C4' energy: -152.309 flat angles P-C4'-P energy: -115.422 tors. eta vs tors. theta energy: -173.078 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1898.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.227127 (E_RNA) where: Base-Base interactions energy: -1252.429 where: short stacking energy: -539.069 Base-Backbone interact. energy: 1.781 local terms energy: -654.578753 where: bonds (distance) C4'-P energy: -124.203 bonds (distance) P-C4' energy: -136.922 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -93.208 tors. eta vs tors. theta energy: -161.305 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1744.220717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.220717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.641394 (E_RNA) where: Base-Base interactions energy: -1146.740 where: short stacking energy: -483.770 Base-Backbone interact. energy: -3.648 local terms energy: -601.253177 where: bonds (distance) C4'-P energy: -121.924 bonds (distance) P-C4' energy: -134.515 flat angles C4'-P-C4' energy: -135.118 flat angles P-C4'-P energy: -88.794 tors. eta vs tors. theta energy: -120.902 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1675.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.928088 (E_RNA) where: Base-Base interactions energy: -1121.867 where: short stacking energy: -507.692 Base-Backbone interact. energy: -1.213 local terms energy: -557.847620 where: bonds (distance) C4'-P energy: -118.370 bonds (distance) P-C4' energy: -118.109 flat angles C4'-P-C4' energy: -125.191 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -125.113 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1487.722481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.722481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.232777 (E_RNA) where: Base-Base interactions energy: -972.204 where: short stacking energy: -421.315 Base-Backbone interact. energy: -0.870 local terms energy: -520.158458 where: bonds (distance) C4'-P energy: -99.074 bonds (distance) P-C4' energy: -113.000 flat angles C4'-P-C4' energy: -120.270 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -111.244 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1376.614058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.614058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.872945 (E_RNA) where: Base-Base interactions energy: -890.726 where: short stacking energy: -378.908 Base-Backbone interact. energy: -3.365 local terms energy: -491.781893 where: bonds (distance) C4'-P energy: -98.905 bonds (distance) P-C4' energy: -116.225 flat angles C4'-P-C4' energy: -122.422 flat angles P-C4'-P energy: -74.089 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1325.301868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.301868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.436267 (E_RNA) where: Base-Base interactions energy: -855.431 where: short stacking energy: -340.210 Base-Backbone interact. energy: -5.083 local terms energy: -475.922119 where: bonds (distance) C4'-P energy: -78.968 bonds (distance) P-C4' energy: -125.492 flat angles C4'-P-C4' energy: -120.791 flat angles P-C4'-P energy: -77.999 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2414.778714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.778714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.598883 (E_RNA) where: Base-Base interactions energy: -1638.458 where: short stacking energy: -724.699 Base-Backbone interact. energy: -1.600 local terms energy: -776.541356 where: bonds (distance) C4'-P energy: -146.906 bonds (distance) P-C4' energy: -137.605 flat angles C4'-P-C4' energy: -164.835 flat angles P-C4'-P energy: -101.311 tors. eta vs tors. theta energy: -225.884 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2377.200878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.200878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.892154 (E_RNA) where: Base-Base interactions energy: -1608.482 where: short stacking energy: -692.709 Base-Backbone interact. energy: -3.708 local terms energy: -775.701802 where: bonds (distance) C4'-P energy: -131.900 bonds (distance) P-C4' energy: -140.949 flat angles C4'-P-C4' energy: -159.930 flat angles P-C4'-P energy: -112.135 tors. eta vs tors. theta energy: -230.788 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2266.684198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.684198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.552246 (E_RNA) where: Base-Base interactions energy: -1562.806 where: short stacking energy: -688.772 Base-Backbone interact. energy: 1.229 local terms energy: -708.974600 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -130.094 flat angles C4'-P-C4' energy: -159.165 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -206.784 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2104.644652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.644652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.543602 (E_RNA) where: Base-Base interactions energy: -1444.468 where: short stacking energy: -593.107 Base-Backbone interact. energy: -4.090 local terms energy: -665.985933 where: bonds (distance) C4'-P energy: -112.167 bonds (distance) P-C4' energy: -134.051 flat angles C4'-P-C4' energy: -152.194 flat angles P-C4'-P energy: -94.268 tors. eta vs tors. theta energy: -173.306 Dist. restrs. and SS energy: 9.899 (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: 392 Temperature: 1.100000 Total energy: -1931.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.649656 (E_RNA) where: Base-Base interactions energy: -1266.797 where: short stacking energy: -544.257 Base-Backbone interact. energy: -1.523 local terms energy: -665.330263 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -144.159 flat angles P-C4'-P energy: -86.797 tors. eta vs tors. theta energy: -154.952 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1826.259885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.259885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.479631 (E_RNA) where: Base-Base interactions energy: -1222.581 where: short stacking energy: -528.713 Base-Backbone interact. energy: -3.625 local terms energy: -606.273525 where: bonds (distance) C4'-P energy: -124.777 bonds (distance) P-C4' energy: -121.038 flat angles C4'-P-C4' energy: -135.709 flat angles P-C4'-P energy: -73.024 tors. eta vs tors. theta energy: -151.725 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1634.844707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.844707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.550963 (E_RNA) where: Base-Base interactions energy: -1103.606 where: short stacking energy: -472.913 Base-Backbone interact. energy: 0.507 local terms energy: -537.451311 where: bonds (distance) C4'-P energy: -111.978 bonds (distance) P-C4' energy: -115.187 flat angles C4'-P-C4' energy: -129.851 flat angles P-C4'-P energy: -69.377 tors. eta vs tors. theta energy: -111.057 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1511.343388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.343388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.049656 (E_RNA) where: Base-Base interactions energy: -968.092 where: short stacking energy: -431.053 Base-Backbone interact. energy: -1.068 local terms energy: -553.889433 where: bonds (distance) C4'-P energy: -100.906 bonds (distance) P-C4' energy: -119.550 flat angles C4'-P-C4' energy: -138.157 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -120.388 Dist. restrs. and SS energy: 11.706 (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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1382.074876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.074876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.438095 (E_RNA) where: Base-Base interactions energy: -915.309 where: short stacking energy: -370.917 Base-Backbone interact. energy: -1.408 local terms energy: -471.721108 where: bonds (distance) C4'-P energy: -116.964 bonds (distance) P-C4' energy: -108.084 flat angles C4'-P-C4' energy: -109.698 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1339.626146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.626146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.159145 (E_RNA) where: Base-Base interactions energy: -862.973 where: short stacking energy: -353.660 Base-Backbone interact. energy: 5.580 local terms energy: -494.766184 where: bonds (distance) C4'-P energy: -105.928 bonds (distance) P-C4' energy: -121.248 flat angles C4'-P-C4' energy: -126.464 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -76.220 Dist. restrs. and SS energy: 12.533 (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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2441.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.942001 (E_RNA) where: Base-Base interactions energy: -1637.740 where: short stacking energy: -718.939 Base-Backbone interact. energy: -1.721 local terms energy: -803.480433 where: bonds (distance) C4'-P energy: -148.583 bonds (distance) P-C4' energy: -145.355 flat angles C4'-P-C4' energy: -170.824 flat angles P-C4'-P energy: -112.740 tors. eta vs tors. theta energy: -225.978 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2347.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.865841 (E_RNA) where: Base-Base interactions energy: -1610.894 where: short stacking energy: -683.331 Base-Backbone interact. energy: -4.751 local terms energy: -744.220548 where: bonds (distance) C4'-P energy: -142.931 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -163.608 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -204.154 Dist. restrs. and SS energy: 12.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2256.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.812506 (E_RNA) where: Base-Base interactions energy: -1522.109 where: short stacking energy: -660.433 Base-Backbone interact. energy: -1.747 local terms energy: -735.956960 where: bonds (distance) C4'-P energy: -114.387 bonds (distance) P-C4' energy: -137.605 flat angles C4'-P-C4' energy: -159.028 flat angles P-C4'-P energy: -111.000 tors. eta vs tors. theta energy: -213.936 Dist. restrs. and SS energy: 3.018 (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: 393 Temperature: 1.050000 Total energy: -2156.712149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.712149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.150299 (E_RNA) where: Base-Base interactions energy: -1486.869 where: short stacking energy: -654.447 Base-Backbone interact. energy: -6.257 local terms energy: -668.023956 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -126.693 flat angles C4'-P-C4' energy: -153.713 flat angles P-C4'-P energy: -88.191 tors. eta vs tors. theta energy: -187.396 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1955.296810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.296810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.629425 (E_RNA) where: Base-Base interactions energy: -1327.859 where: short stacking energy: -605.101 Base-Backbone interact. energy: 0.066 local terms energy: -636.836980 where: bonds (distance) C4'-P energy: -128.650 bonds (distance) P-C4' energy: -108.663 flat angles C4'-P-C4' energy: -144.399 flat angles P-C4'-P energy: -83.411 tors. eta vs tors. theta energy: -171.714 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1764.172140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.172140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.878093 (E_RNA) where: Base-Base interactions energy: -1181.818 where: short stacking energy: -527.817 Base-Backbone interact. energy: -1.206 local terms energy: -585.853426 where: bonds (distance) C4'-P energy: -107.628 bonds (distance) P-C4' energy: -121.679 flat angles C4'-P-C4' energy: -126.008 flat angles P-C4'-P energy: -88.226 tors. eta vs tors. theta energy: -142.311 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1701.042046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.042046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.640353 (E_RNA) where: Base-Base interactions energy: -1130.511 where: short stacking energy: -498.525 Base-Backbone interact. energy: -1.720 local terms energy: -576.408992 where: bonds (distance) C4'-P energy: -116.904 bonds (distance) P-C4' energy: -123.902 flat angles C4'-P-C4' energy: -124.675 flat angles P-C4'-P energy: -87.146 tors. eta vs tors. theta energy: -123.781 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1478.441670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.441670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.968832 (E_RNA) where: Base-Base interactions energy: -957.419 where: short stacking energy: -398.293 Base-Backbone interact. energy: -2.428 local terms energy: -526.122228 where: bonds (distance) C4'-P energy: -129.423 bonds (distance) P-C4' energy: -118.999 flat angles C4'-P-C4' energy: -110.083 flat angles P-C4'-P energy: -81.971 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1491.332587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.332587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.192113 (E_RNA) where: Base-Base interactions energy: -941.806 where: short stacking energy: -399.819 Base-Backbone interact. energy: -1.439 local terms energy: -552.946731 where: bonds (distance) C4'-P energy: -108.342 bonds (distance) P-C4' energy: -125.199 flat angles C4'-P-C4' energy: -125.198 flat angles P-C4'-P energy: -81.279 tors. eta vs tors. theta energy: -112.928 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1305.096459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.096459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.843057 (E_RNA) where: Base-Base interactions energy: -860.561 where: short stacking energy: -375.557 Base-Backbone interact. energy: 0.298 local terms energy: -457.580217 where: bonds (distance) C4'-P energy: -95.927 bonds (distance) P-C4' energy: -99.472 flat angles C4'-P-C4' energy: -111.056 flat angles P-C4'-P energy: -61.046 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 12.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2443.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.761461 (E_RNA) where: Base-Base interactions energy: -1655.518 where: short stacking energy: -727.373 Base-Backbone interact. energy: -4.413 local terms energy: -784.829719 where: bonds (distance) C4'-P energy: -139.086 bonds (distance) P-C4' energy: -148.506 flat angles C4'-P-C4' energy: -157.895 flat angles P-C4'-P energy: -106.187 tors. eta vs tors. theta energy: -233.155 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2337.960226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.960226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.587492 (E_RNA) where: Base-Base interactions energy: -1588.590 where: short stacking energy: -676.967 Base-Backbone interact. energy: -2.555 local terms energy: -757.441831 where: bonds (distance) C4'-P energy: -123.038 bonds (distance) P-C4' energy: -145.327 flat angles C4'-P-C4' energy: -157.169 flat angles P-C4'-P energy: -113.873 tors. eta vs tors. theta energy: -218.035 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2266.083723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.083723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.861843 (E_RNA) where: Base-Base interactions energy: -1534.537 where: short stacking energy: -649.918 Base-Backbone interact. energy: -3.812 local terms energy: -737.512495 where: bonds (distance) C4'-P energy: -142.916 bonds (distance) P-C4' energy: -145.137 flat angles C4'-P-C4' energy: -147.484 flat angles P-C4'-P energy: -102.189 tors. eta vs tors. theta energy: -199.787 Dist. restrs. and SS energy: 9.778 (S_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: 394 Temperature: 1.050000 Total energy: -2132.304553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.189806 (E_RNA) where: Base-Base interactions energy: -1431.036 where: short stacking energy: -599.738 Base-Backbone interact. energy: -0.285 local terms energy: -704.868212 where: bonds (distance) C4'-P energy: -141.624 bonds (distance) P-C4' energy: -135.806 flat angles C4'-P-C4' energy: -137.205 flat angles P-C4'-P energy: -113.800 tors. eta vs tors. theta energy: -176.432 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1938.067903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.067903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.119605 (E_RNA) where: Base-Base interactions energy: -1288.988 where: short stacking energy: -546.225 Base-Backbone interact. energy: -0.815 local terms energy: -659.316586 where: bonds (distance) C4'-P energy: -113.869 bonds (distance) P-C4' energy: -140.141 flat angles C4'-P-C4' energy: -148.797 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -159.866 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1749.274114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.274114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.290261 (E_RNA) where: Base-Base interactions energy: -1171.304 where: short stacking energy: -510.835 Base-Backbone interact. energy: 2.199 local terms energy: -584.185348 where: bonds (distance) C4'-P energy: -112.811 bonds (distance) P-C4' energy: -117.924 flat angles C4'-P-C4' energy: -141.971 flat angles P-C4'-P energy: -68.626 tors. eta vs tors. theta energy: -142.853 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1679.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.214398 (E_RNA) where: Base-Base interactions energy: -1104.602 where: short stacking energy: -471.835 Base-Backbone interact. energy: 0.912 local terms energy: -582.523632 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -119.960 flat angles C4'-P-C4' energy: -128.009 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -129.357 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1452.183523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.183523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.263147 (E_RNA) where: Base-Base interactions energy: -969.142 where: short stacking energy: -398.429 Base-Backbone interact. energy: -2.992 local terms energy: -491.129117 where: bonds (distance) C4'-P energy: -100.292 bonds (distance) P-C4' energy: -105.091 flat angles C4'-P-C4' energy: -118.746 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -88.864 Dist. restrs. and SS energy: 11.080 (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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1462.439044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.439044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.854593 (E_RNA) where: Base-Base interactions energy: -932.184 where: short stacking energy: -437.584 Base-Backbone interact. energy: 1.345 local terms energy: -534.015736 where: bonds (distance) C4'-P energy: -109.334 bonds (distance) P-C4' energy: -131.292 flat angles C4'-P-C4' energy: -120.739 flat angles P-C4'-P energy: -70.372 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1316.993366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.993366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.195707 (E_RNA) where: Base-Base interactions energy: -846.254 where: short stacking energy: -360.894 Base-Backbone interact. energy: 4.579 local terms energy: -487.520978 where: bonds (distance) C4'-P energy: -97.553 bonds (distance) P-C4' energy: -110.178 flat angles C4'-P-C4' energy: -128.127 flat angles P-C4'-P energy: -69.621 tors. eta vs tors. theta energy: -82.042 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2400.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.738042 (E_RNA) where: Base-Base interactions energy: -1618.081 where: short stacking energy: -709.375 Base-Backbone interact. energy: -1.775 local terms energy: -784.882435 where: bonds (distance) C4'-P energy: -143.995 bonds (distance) P-C4' energy: -132.594 flat angles C4'-P-C4' energy: -166.697 flat angles P-C4'-P energy: -111.775 tors. eta vs tors. theta energy: -229.821 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2324.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.533426 (E_RNA) where: Base-Base interactions energy: -1582.735 where: short stacking energy: -668.616 Base-Backbone interact. energy: -4.132 local terms energy: -747.666968 where: bonds (distance) C4'-P energy: -141.958 bonds (distance) P-C4' energy: -146.031 flat angles C4'-P-C4' energy: -150.574 flat angles P-C4'-P energy: -99.937 tors. eta vs tors. theta energy: -209.167 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2277.121050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.121050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.428526 (E_RNA) where: Base-Base interactions energy: -1570.455 where: short stacking energy: -648.998 Base-Backbone interact. energy: -1.053 local terms energy: -713.921029 where: bonds (distance) C4'-P energy: -121.207 bonds (distance) P-C4' energy: -136.323 flat angles C4'-P-C4' energy: -155.965 flat angles P-C4'-P energy: -98.798 tors. eta vs tors. theta energy: -201.629 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2124.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.493501 (E_RNA) where: Base-Base interactions energy: -1466.932 where: short stacking energy: -601.278 Base-Backbone interact. energy: -2.552 local terms energy: -661.009589 where: bonds (distance) C4'-P energy: -128.245 bonds (distance) P-C4' energy: -130.320 flat angles C4'-P-C4' energy: -135.539 flat angles P-C4'-P energy: -102.756 tors. eta vs tors. theta energy: -164.150 Dist. restrs. and SS energy: 6.058 (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: 395 Temperature: 1.100000 Total energy: -1922.386184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.386184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.593888 (E_RNA) where: Base-Base interactions energy: -1283.086 where: short stacking energy: -564.884 Base-Backbone interact. energy: -4.033 local terms energy: -640.475083 where: bonds (distance) C4'-P energy: -129.942 bonds (distance) P-C4' energy: -124.791 flat angles C4'-P-C4' energy: -117.259 flat angles P-C4'-P energy: -96.605 tors. eta vs tors. theta energy: -171.877 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1744.990948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.990948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.385643 (E_RNA) where: Base-Base interactions energy: -1143.465 where: short stacking energy: -494.140 Base-Backbone interact. energy: -0.225 local terms energy: -605.695434 where: bonds (distance) C4'-P energy: -132.175 bonds (distance) P-C4' energy: -125.270 flat angles C4'-P-C4' energy: -147.111 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -140.803 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1652.505822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.505822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.697212 (E_RNA) where: Base-Base interactions energy: -1107.625 where: short stacking energy: -469.290 Base-Backbone interact. energy: 1.609 local terms energy: -552.681589 where: bonds (distance) C4'-P energy: -105.070 bonds (distance) P-C4' energy: -117.092 flat angles C4'-P-C4' energy: -122.771 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -133.580 Dist. restrs. and SS energy: 6.191 (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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1529.462765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.462765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.886293 (E_RNA) where: Base-Base interactions energy: -1016.583 where: short stacking energy: -436.566 Base-Backbone interact. energy: 1.293 local terms energy: -515.596193 where: bonds (distance) C4'-P energy: -125.468 bonds (distance) P-C4' energy: -117.023 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1399.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.452552 (E_RNA) where: Base-Base interactions energy: -923.582 where: short stacking energy: -393.467 Base-Backbone interact. energy: 1.949 local terms energy: -490.819654 where: bonds (distance) C4'-P energy: -110.168 bonds (distance) P-C4' energy: -107.947 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 13.071 (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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1331.006806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.006806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.309319 (E_RNA) where: Base-Base interactions energy: -890.770 where: short stacking energy: -358.753 Base-Backbone interact. energy: 3.711 local terms energy: -447.249877 where: bonds (distance) C4'-P energy: -92.330 bonds (distance) P-C4' energy: -121.400 flat angles C4'-P-C4' energy: -99.194 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2439.807026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.807026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.903630 (E_RNA) where: Base-Base interactions energy: -1643.664 where: short stacking energy: -712.384 Base-Backbone interact. energy: -0.748 local terms energy: -796.492191 where: bonds (distance) C4'-P energy: -155.239 bonds (distance) P-C4' energy: -137.273 flat angles C4'-P-C4' energy: -165.571 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -232.882 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2375.999728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.999728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.537485 (E_RNA) where: Base-Base interactions energy: -1611.906 where: short stacking energy: -708.938 Base-Backbone interact. energy: -5.277 local terms energy: -768.354007 where: bonds (distance) C4'-P energy: -132.546 bonds (distance) P-C4' energy: -152.177 flat angles C4'-P-C4' energy: -164.769 flat angles P-C4'-P energy: -100.219 tors. eta vs tors. theta energy: -218.643 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2243.976784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.976784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.263401 (E_RNA) where: Base-Base interactions energy: -1538.536 where: short stacking energy: -610.026 Base-Backbone interact. energy: -4.542 local terms energy: -705.185113 where: bonds (distance) C4'-P energy: -128.753 bonds (distance) P-C4' energy: -131.926 flat angles C4'-P-C4' energy: -153.050 flat angles P-C4'-P energy: -98.485 tors. eta vs tors. theta energy: -192.972 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2142.304224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.304224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.265369 (E_RNA) where: Base-Base interactions energy: -1458.723 where: short stacking energy: -585.455 Base-Backbone interact. energy: -2.574 local terms energy: -686.968168 where: bonds (distance) C4'-P energy: -126.485 bonds (distance) P-C4' energy: -120.199 flat angles C4'-P-C4' energy: -144.413 flat angles P-C4'-P energy: -111.240 tors. eta vs tors. theta energy: -184.631 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1991.218511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.218511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.619250 (E_RNA) where: Base-Base interactions energy: -1339.744 where: short stacking energy: -574.317 Base-Backbone interact. energy: -1.037 local terms energy: -657.838730 where: bonds (distance) C4'-P energy: -115.291 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -79.677 tors. eta vs tors. theta energy: -181.509 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1736.032411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.032411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.293196 (E_RNA) where: Base-Base interactions energy: -1155.546 where: short stacking energy: -522.454 Base-Backbone interact. energy: -0.521 local terms energy: -591.226564 where: bonds (distance) C4'-P energy: -104.548 bonds (distance) P-C4' energy: -122.549 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -89.220 tors. eta vs tors. theta energy: -140.122 Dist. restrs. and SS energy: 11.261 (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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1609.101252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.101252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.543323 (E_RNA) where: Base-Base interactions energy: -1022.909 where: short stacking energy: -470.323 Base-Backbone interact. energy: -2.535 local terms energy: -589.099497 where: bonds (distance) C4'-P energy: -120.428 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -75.014 tors. eta vs tors. theta energy: -125.181 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1530.852379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.852379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.029315 (E_RNA) where: Base-Base interactions energy: -1009.022 where: short stacking energy: -424.529 Base-Backbone interact. energy: -1.647 local terms energy: -522.359586 where: bonds (distance) C4'-P energy: -100.471 bonds (distance) P-C4' energy: -121.107 flat angles C4'-P-C4' energy: -135.146 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1409.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.485923 (E_RNA) where: Base-Base interactions energy: -911.556 where: short stacking energy: -394.205 Base-Backbone interact. energy: -1.427 local terms energy: -506.503379 where: bonds (distance) C4'-P energy: -99.050 bonds (distance) P-C4' energy: -120.401 flat angles C4'-P-C4' energy: -116.801 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -104.665 Dist. restrs. and SS energy: 9.859 (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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1280.445829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.445829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.547954 (E_RNA) where: Base-Base interactions energy: -845.742 where: short stacking energy: -335.169 Base-Backbone interact. energy: 3.477 local terms energy: -454.282574 where: bonds (distance) C4'-P energy: -102.970 bonds (distance) P-C4' energy: -109.328 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -74.601 Dist. restrs. and SS energy: 16.102 (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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2431.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.986841 (E_RNA) where: Base-Base interactions energy: -1642.752 where: short stacking energy: -695.671 Base-Backbone interact. energy: -2.384 local terms energy: -787.850564 where: bonds (distance) C4'-P energy: -152.495 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -163.468 flat angles P-C4'-P energy: -113.437 tors. eta vs tors. theta energy: -228.617 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2366.461819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.679914 (E_RNA) where: Base-Base interactions energy: -1606.831 where: short stacking energy: -694.802 Base-Backbone interact. energy: -3.513 local terms energy: -766.335084 where: bonds (distance) C4'-P energy: -134.624 bonds (distance) P-C4' energy: -130.639 flat angles C4'-P-C4' energy: -157.125 flat angles P-C4'-P energy: -117.380 tors. eta vs tors. theta energy: -226.567 Dist. restrs. and SS energy: 10.218 (S_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: 397 Temperature: 1.000000 Total energy: -2277.920136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.920136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.678956 (E_RNA) where: Base-Base interactions energy: -1564.865 where: short stacking energy: -628.114 Base-Backbone interact. energy: -1.012 local terms energy: -717.801817 where: bonds (distance) C4'-P energy: -126.376 bonds (distance) P-C4' energy: -145.160 flat angles C4'-P-C4' energy: -156.430 flat angles P-C4'-P energy: -99.772 tors. eta vs tors. theta energy: -190.064 Dist. restrs. and SS energy: 5.759 (S_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: 397 Temperature: 1.050000 Total energy: -2148.775066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.775066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.214348 (E_RNA) where: Base-Base interactions energy: -1465.113 where: short stacking energy: -603.128 Base-Backbone interact. energy: -3.419 local terms energy: -684.682173 where: bonds (distance) C4'-P energy: -120.234 bonds (distance) P-C4' energy: -126.219 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -99.918 tors. eta vs tors. theta energy: -190.698 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2007.175892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.175892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.885548 (E_RNA) where: Base-Base interactions energy: -1343.632 where: short stacking energy: -569.813 Base-Backbone interact. energy: -3.766 local terms energy: -667.487492 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -109.002 flat angles C4'-P-C4' energy: -138.172 flat angles P-C4'-P energy: -88.548 tors. eta vs tors. theta energy: -191.608 Dist. restrs. and SS energy: 7.710 (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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1760.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.828758 (E_RNA) where: Base-Base interactions energy: -1186.785 where: short stacking energy: -490.904 Base-Backbone interact. energy: -2.512 local terms energy: -581.531684 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -116.444 flat angles C4'-P-C4' energy: -120.414 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -135.236 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1559.130185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.130185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.424236 (E_RNA) where: Base-Base interactions energy: -1024.810 where: short stacking energy: -453.456 Base-Backbone interact. energy: -3.969 local terms energy: -539.644987 where: bonds (distance) C4'-P energy: -114.370 bonds (distance) P-C4' energy: -110.995 flat angles C4'-P-C4' energy: -120.418 flat angles P-C4'-P energy: -85.726 tors. eta vs tors. theta energy: -108.136 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1478.674866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.674866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.404546 (E_RNA) where: Base-Base interactions energy: -967.513 where: short stacking energy: -399.917 Base-Backbone interact. energy: 0.681 local terms energy: -518.573163 where: bonds (distance) C4'-P energy: -114.757 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -129.235 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1359.711790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.711790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.443792 (E_RNA) where: Base-Base interactions energy: -924.945 where: short stacking energy: -377.281 Base-Backbone interact. energy: -1.320 local terms energy: -444.178448 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -89.910 flat angles C4'-P-C4' energy: -112.415 flat angles P-C4'-P energy: -61.973 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 10.732 (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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1269.041414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.041414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.629744 (E_RNA) where: Base-Base interactions energy: -802.958 where: short stacking energy: -352.025 Base-Backbone interact. energy: -1.368 local terms energy: -483.304219 where: bonds (distance) C4'-P energy: -112.291 bonds (distance) P-C4' energy: -125.901 flat angles C4'-P-C4' energy: -112.861 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 18.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2454.319475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.319475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.000571 (E_RNA) where: Base-Base interactions energy: -1670.839 where: short stacking energy: -742.817 Base-Backbone interact. energy: -0.645 local terms energy: -784.516356 where: bonds (distance) C4'-P energy: -132.615 bonds (distance) P-C4' energy: -137.050 flat angles C4'-P-C4' energy: -170.412 flat angles P-C4'-P energy: -108.530 tors. eta vs tors. theta energy: -235.910 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2370.457265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.457265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.128440 (E_RNA) where: Base-Base interactions energy: -1625.355 where: short stacking energy: -691.908 Base-Backbone interact. energy: -6.298 local terms energy: -747.474891 where: bonds (distance) C4'-P energy: -141.265 bonds (distance) P-C4' energy: -139.835 flat angles C4'-P-C4' energy: -141.281 flat angles P-C4'-P energy: -103.835 tors. eta vs tors. theta energy: -221.259 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2197.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.811440 (E_RNA) where: Base-Base interactions energy: -1485.029 where: short stacking energy: -618.738 Base-Backbone interact. energy: -5.159 local terms energy: -711.623256 where: bonds (distance) C4'-P energy: -133.420 bonds (distance) P-C4' energy: -131.072 flat angles C4'-P-C4' energy: -158.495 flat angles P-C4'-P energy: -94.763 tors. eta vs tors. theta energy: -193.873 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2154.044461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.044461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.018523 (E_RNA) where: Base-Base interactions energy: -1482.628 where: short stacking energy: -640.166 Base-Backbone interact. energy: -1.921 local terms energy: -674.469004 where: bonds (distance) C4'-P energy: -133.688 bonds (distance) P-C4' energy: -123.492 flat angles C4'-P-C4' energy: -143.283 flat angles P-C4'-P energy: -89.358 tors. eta vs tors. theta energy: -184.647 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1956.151002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.151002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.998840 (E_RNA) where: Base-Base interactions energy: -1318.758 where: short stacking energy: -596.172 Base-Backbone interact. energy: -0.802 local terms energy: -643.439376 where: bonds (distance) C4'-P energy: -107.555 bonds (distance) P-C4' energy: -117.000 flat angles C4'-P-C4' energy: -146.327 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -178.154 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1765.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.523075 (E_RNA) where: Base-Base interactions energy: -1179.500 where: short stacking energy: -494.166 Base-Backbone interact. energy: 3.861 local terms energy: -596.883756 where: bonds (distance) C4'-P energy: -123.889 bonds (distance) P-C4' energy: -120.678 flat angles C4'-P-C4' energy: -135.250 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -134.431 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1543.964447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.964447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.436422 (E_RNA) where: Base-Base interactions energy: -997.968 where: short stacking energy: -418.643 Base-Backbone interact. energy: -4.131 local terms energy: -545.337305 where: bonds (distance) C4'-P energy: -119.297 bonds (distance) P-C4' energy: -122.164 flat angles C4'-P-C4' energy: -121.099 flat angles P-C4'-P energy: -69.383 tors. eta vs tors. theta energy: -113.395 Dist. restrs. and SS energy: 3.472 (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: 398 Temperature: 1.250000 Total energy: -1476.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.081036 (E_RNA) where: Base-Base interactions energy: -962.456 where: short stacking energy: -414.273 Base-Backbone interact. energy: 1.164 local terms energy: -519.789532 where: bonds (distance) C4'-P energy: -85.870 bonds (distance) P-C4' energy: -137.738 flat angles C4'-P-C4' energy: -122.541 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -104.283 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1303.533352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.533352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.584801 (E_RNA) where: Base-Base interactions energy: -819.548 where: short stacking energy: -345.754 Base-Backbone interact. energy: -4.789 local terms energy: -493.247588 where: bonds (distance) C4'-P energy: -115.751 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -93.956 flat angles P-C4'-P energy: -84.965 tors. eta vs tors. theta energy: -75.266 Dist. restrs. and SS energy: 14.051 (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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1276.593832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.593832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.057016 (E_RNA) where: Base-Base interactions energy: -829.553 where: short stacking energy: -349.464 Base-Backbone interact. energy: 0.757 local terms energy: -465.261804 where: bonds (distance) C4'-P energy: -108.299 bonds (distance) P-C4' energy: -95.426 flat angles C4'-P-C4' energy: -112.227 flat angles P-C4'-P energy: -59.692 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 17.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2427.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.574824 (E_RNA) where: Base-Base interactions energy: -1650.136 where: short stacking energy: -725.273 Base-Backbone interact. energy: -0.925 local terms energy: -777.513980 where: bonds (distance) C4'-P energy: -150.176 bonds (distance) P-C4' energy: -146.305 flat angles C4'-P-C4' energy: -149.560 flat angles P-C4'-P energy: -105.006 tors. eta vs tors. theta energy: -226.467 Dist. restrs. and SS energy: 1.224 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2336.899230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.899230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.676391 (E_RNA) where: Base-Base interactions energy: -1586.339 where: short stacking energy: -675.746 Base-Backbone interact. energy: -5.679 local terms energy: -756.658020 where: bonds (distance) C4'-P energy: -136.851 bonds (distance) P-C4' energy: -132.966 flat angles C4'-P-C4' energy: -159.774 flat angles P-C4'-P energy: -106.060 tors. eta vs tors. theta energy: -221.006 Dist. restrs. and SS energy: 11.777 (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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2242.795431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.795431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.316399 (E_RNA) where: Base-Base interactions energy: -1530.758 where: short stacking energy: -646.813 Base-Backbone interact. energy: -7.084 local terms energy: -709.473776 where: bonds (distance) C4'-P energy: -102.690 bonds (distance) P-C4' energy: -136.169 flat angles C4'-P-C4' energy: -160.126 flat angles P-C4'-P energy: -113.892 tors. eta vs tors. theta energy: -196.597 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2119.032362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.032362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.993205 (E_RNA) where: Base-Base interactions energy: -1412.109 where: short stacking energy: -595.980 Base-Backbone interact. energy: -7.134 local terms energy: -702.750486 where: bonds (distance) C4'-P energy: -128.201 bonds (distance) P-C4' energy: -143.724 flat angles C4'-P-C4' energy: -153.614 flat angles P-C4'-P energy: -101.366 tors. eta vs tors. theta energy: -175.846 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1924.533865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.533865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.826626 (E_RNA) where: Base-Base interactions energy: -1274.128 where: short stacking energy: -525.225 Base-Backbone interact. energy: -4.580 local terms energy: -652.118536 where: bonds (distance) C4'-P energy: -136.028 bonds (distance) P-C4' energy: -122.253 flat angles C4'-P-C4' energy: -140.227 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -153.920 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1793.920823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.920823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.728274 (E_RNA) where: Base-Base interactions energy: -1215.169 where: short stacking energy: -521.841 Base-Backbone interact. energy: -1.266 local terms energy: -583.292591 where: bonds (distance) C4'-P energy: -112.672 bonds (distance) P-C4' energy: -124.963 flat angles C4'-P-C4' energy: -141.323 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -140.294 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1526.828805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.828805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.578731 (E_RNA) where: Base-Base interactions energy: -1004.292 where: short stacking energy: -452.895 Base-Backbone interact. energy: -3.081 local terms energy: -528.206136 where: bonds (distance) C4'-P energy: -111.970 bonds (distance) P-C4' energy: -93.405 flat angles C4'-P-C4' energy: -116.522 flat angles P-C4'-P energy: -76.247 tors. eta vs tors. theta energy: -130.062 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1574.904180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.904180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.856589 (E_RNA) where: Base-Base interactions energy: -1063.352 where: short stacking energy: -438.621 Base-Backbone interact. energy: -0.889 local terms energy: -515.615992 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -108.104 flat angles C4'-P-C4' energy: -116.188 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1380.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.732960 (E_RNA) where: Base-Base interactions energy: -899.310 where: short stacking energy: -391.665 Base-Backbone interact. energy: 2.872 local terms energy: -495.294915 where: bonds (distance) C4'-P energy: -125.295 bonds (distance) P-C4' energy: -104.917 flat angles C4'-P-C4' energy: -88.396 flat angles P-C4'-P energy: -77.434 tors. eta vs tors. theta energy: -99.254 Dist. restrs. and SS energy: 11.579 (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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1315.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.493656 (E_RNA) where: Base-Base interactions energy: -859.230 where: short stacking energy: -362.133 Base-Backbone interact. energy: -3.751 local terms energy: -459.512699 where: bonds (distance) C4'-P energy: -91.206 bonds (distance) P-C4' energy: -106.183 flat angles C4'-P-C4' energy: -115.096 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2447.102378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.102378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.472519 (E_RNA) where: Base-Base interactions energy: -1654.618 where: short stacking energy: -736.295 Base-Backbone interact. energy: -0.848 local terms energy: -794.006126 where: bonds (distance) C4'-P energy: -135.623 bonds (distance) P-C4' energy: -155.283 flat angles C4'-P-C4' energy: -163.319 flat angles P-C4'-P energy: -114.429 tors. eta vs tors. theta energy: -225.352 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2335.920748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.920748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.025368 (E_RNA) where: Base-Base interactions energy: -1592.878 where: short stacking energy: -692.692 Base-Backbone interact. energy: -5.177 local terms energy: -751.970451 where: bonds (distance) C4'-P energy: -139.872 bonds (distance) P-C4' energy: -123.161 flat angles C4'-P-C4' energy: -164.948 flat angles P-C4'-P energy: -106.989 tors. eta vs tors. theta energy: -216.999 Dist. restrs. and SS energy: 14.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2223.090368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.119038 (E_RNA) where: Base-Base interactions energy: -1531.300 where: short stacking energy: -632.945 Base-Backbone interact. energy: -3.535 local terms energy: -693.283624 where: bonds (distance) C4'-P energy: -126.988 bonds (distance) P-C4' energy: -122.111 flat angles C4'-P-C4' energy: -146.665 flat angles P-C4'-P energy: -108.797 tors. eta vs tors. theta energy: -188.723 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2137.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.778093 (E_RNA) where: Base-Base interactions energy: -1470.517 where: short stacking energy: -609.164 Base-Backbone interact. energy: -1.063 local terms energy: -670.198148 where: bonds (distance) C4'-P energy: -114.469 bonds (distance) P-C4' energy: -121.827 flat angles C4'-P-C4' energy: -145.688 flat angles P-C4'-P energy: -98.906 tors. eta vs tors. theta energy: -189.307 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1956.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.225106 (E_RNA) where: Base-Base interactions energy: -1314.605 where: short stacking energy: -556.452 Base-Backbone interact. energy: -0.517 local terms energy: -654.103055 where: bonds (distance) C4'-P energy: -122.225 bonds (distance) P-C4' energy: -122.726 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -99.722 tors. eta vs tors. theta energy: -162.593 Dist. restrs. and SS energy: 12.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1878.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.824502 (E_RNA) where: Base-Base interactions energy: -1246.924 where: short stacking energy: -530.436 Base-Backbone interact. energy: 2.761 local terms energy: -638.661602 where: bonds (distance) C4'-P energy: -132.595 bonds (distance) P-C4' energy: -122.392 flat angles C4'-P-C4' energy: -150.440 flat angles P-C4'-P energy: -76.146 tors. eta vs tors. theta energy: -157.088 Dist. restrs. and SS energy: 4.454 (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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1629.386313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.386313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.311869 (E_RNA) where: Base-Base interactions energy: -1045.574 where: short stacking energy: -466.497 Base-Backbone interact. energy: -3.138 local terms energy: -582.599119 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -124.233 flat angles C4'-P-C4' energy: -121.220 flat angles P-C4'-P energy: -76.761 tors. eta vs tors. theta energy: -134.117 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1473.489571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.489571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.390056 (E_RNA) where: Base-Base interactions energy: -960.673 where: short stacking energy: -415.798 Base-Backbone interact. energy: 3.271 local terms energy: -521.988270 where: bonds (distance) C4'-P energy: -98.493 bonds (distance) P-C4' energy: -113.725 flat angles C4'-P-C4' energy: -119.470 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -109.681 Dist. restrs. and SS energy: 5.900 (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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1325.069261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.069261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.040352 (E_RNA) where: Base-Base interactions energy: -869.459 where: short stacking energy: -365.400 Base-Backbone interact. energy: -2.778 local terms energy: -466.802425 where: bonds (distance) C4'-P energy: -101.284 bonds (distance) P-C4' energy: -106.647 flat angles C4'-P-C4' energy: -126.305 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 13.971 (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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1327.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.939103 (E_RNA) where: Base-Base interactions energy: -889.850 where: short stacking energy: -366.789 Base-Backbone interact. energy: 0.035 local terms energy: -447.124244 where: bonds (distance) C4'-P energy: -95.532 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -113.944 flat angles P-C4'-P energy: -62.526 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2416.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.437026 (E_RNA) where: Base-Base interactions energy: -1659.267 where: short stacking energy: -724.460 Base-Backbone interact. energy: -2.464 local terms energy: -755.705735 where: bonds (distance) C4'-P energy: -132.595 bonds (distance) P-C4' energy: -141.953 flat angles C4'-P-C4' energy: -156.426 flat angles P-C4'-P energy: -91.245 tors. eta vs tors. theta energy: -233.487 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2354.001028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.001028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.548366 (E_RNA) where: Base-Base interactions energy: -1612.259 where: short stacking energy: -687.419 Base-Backbone interact. energy: -8.005 local terms energy: -745.284337 where: bonds (distance) C4'-P energy: -125.134 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -151.881 flat angles P-C4'-P energy: -110.018 tors. eta vs tors. theta energy: -226.998 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2262.500270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.500270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.243890 (E_RNA) where: Base-Base interactions energy: -1559.602 where: short stacking energy: -632.458 Base-Backbone interact. energy: -3.556 local terms energy: -704.085254 where: bonds (distance) C4'-P energy: -130.257 bonds (distance) P-C4' energy: -129.088 flat angles C4'-P-C4' energy: -150.536 flat angles P-C4'-P energy: -102.576 tors. eta vs tors. theta energy: -191.627 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2158.793646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.793646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.044448 (E_RNA) where: Base-Base interactions energy: -1481.385 where: short stacking energy: -607.799 Base-Backbone interact. energy: -2.056 local terms energy: -680.603585 where: bonds (distance) C4'-P energy: -132.411 bonds (distance) P-C4' energy: -121.994 flat angles C4'-P-C4' energy: -146.717 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -192.041 Dist. restrs. and SS energy: 5.251 (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: 401 Temperature: 1.100000 Total energy: -1971.218644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.218644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.852492 (E_RNA) where: Base-Base interactions energy: -1323.763 where: short stacking energy: -564.355 Base-Backbone interact. energy: -1.178 local terms energy: -652.911519 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -141.069 flat angles C4'-P-C4' energy: -138.735 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -164.486 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1791.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.603139 (E_RNA) where: Base-Base interactions energy: -1190.405 where: short stacking energy: -503.739 Base-Backbone interact. energy: -2.680 local terms energy: -602.518791 where: bonds (distance) C4'-P energy: -117.935 bonds (distance) P-C4' energy: -136.910 flat angles C4'-P-C4' energy: -127.296 flat angles P-C4'-P energy: -82.550 tors. eta vs tors. theta energy: -137.828 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1646.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.468897 (E_RNA) where: Base-Base interactions energy: -1069.416 where: short stacking energy: -458.100 Base-Backbone interact. energy: -2.801 local terms energy: -576.252008 where: bonds (distance) C4'-P energy: -126.841 bonds (distance) P-C4' energy: -128.937 flat angles C4'-P-C4' energy: -125.386 flat angles P-C4'-P energy: -77.849 tors. eta vs tors. theta energy: -117.239 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1457.274617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.274617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.797414 (E_RNA) where: Base-Base interactions energy: -954.935 where: short stacking energy: -410.249 Base-Backbone interact. energy: -3.778 local terms energy: -503.084470 where: bonds (distance) C4'-P energy: -115.694 bonds (distance) P-C4' energy: -98.558 flat angles C4'-P-C4' energy: -128.480 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1327.407353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.407353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.091068 (E_RNA) where: Base-Base interactions energy: -899.425 where: short stacking energy: -382.558 Base-Backbone interact. energy: 4.446 local terms energy: -439.112320 where: bonds (distance) C4'-P energy: -89.950 bonds (distance) P-C4' energy: -119.976 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -77.148 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1273.796593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.796593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.718164 (E_RNA) where: Base-Base interactions energy: -820.358 where: short stacking energy: -335.593 Base-Backbone interact. energy: -2.861 local terms energy: -471.498881 where: bonds (distance) C4'-P energy: -121.789 bonds (distance) P-C4' energy: -115.234 flat angles C4'-P-C4' energy: -110.999 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 20.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2441.940007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.940007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.333055 (E_RNA) where: Base-Base interactions energy: -1651.980 where: short stacking energy: -739.762 Base-Backbone interact. energy: -0.657 local terms energy: -790.695731 where: bonds (distance) C4'-P energy: -152.843 bonds (distance) P-C4' energy: -137.306 flat angles C4'-P-C4' energy: -165.593 flat angles P-C4'-P energy: -110.664 tors. eta vs tors. theta energy: -224.290 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2355.427213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.427213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.543687 (E_RNA) where: Base-Base interactions energy: -1591.777 where: short stacking energy: -671.842 Base-Backbone interact. energy: -8.203 local terms energy: -766.563431 where: bonds (distance) C4'-P energy: -134.290 bonds (distance) P-C4' energy: -139.499 flat angles C4'-P-C4' energy: -156.669 flat angles P-C4'-P energy: -109.629 tors. eta vs tors. theta energy: -226.476 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2279.606292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.606292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.851534 (E_RNA) where: Base-Base interactions energy: -1567.001 where: short stacking energy: -641.404 Base-Backbone interact. energy: -4.083 local terms energy: -712.767515 where: bonds (distance) C4'-P energy: -125.160 bonds (distance) P-C4' energy: -136.949 flat angles C4'-P-C4' energy: -157.176 flat angles P-C4'-P energy: -100.983 tors. eta vs tors. theta energy: -192.499 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2180.552478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.552478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.980607 (E_RNA) where: Base-Base interactions energy: -1506.937 where: short stacking energy: -614.886 Base-Backbone interact. energy: -5.733 local terms energy: -674.311144 where: bonds (distance) C4'-P energy: -122.748 bonds (distance) P-C4' energy: -132.853 flat angles C4'-P-C4' energy: -150.028 flat angles P-C4'-P energy: -84.349 tors. eta vs tors. theta energy: -184.332 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1979.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.600122 (E_RNA) where: Base-Base interactions energy: -1320.905 where: short stacking energy: -565.770 Base-Backbone interact. energy: -0.865 local terms energy: -666.830049 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -128.708 flat angles C4'-P-C4' energy: -145.205 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -169.538 Dist. restrs. and SS energy: 9.595 (S_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: 402 Temperature: 1.150000 Total energy: -1808.024694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.024694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.945765 (E_RNA) where: Base-Base interactions energy: -1192.921 where: short stacking energy: -505.158 Base-Backbone interact. energy: -2.302 local terms energy: -613.722306 where: bonds (distance) C4'-P energy: -115.333 bonds (distance) P-C4' energy: -123.327 flat angles C4'-P-C4' energy: -135.831 flat angles P-C4'-P energy: -94.458 tors. eta vs tors. theta energy: -144.773 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1548.219240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.219240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.171737 (E_RNA) where: Base-Base interactions energy: -1031.911 where: short stacking energy: -459.373 Base-Backbone interact. energy: -1.238 local terms energy: -523.022956 where: bonds (distance) C4'-P energy: -95.026 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -63.734 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1470.553419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.553419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.811610 (E_RNA) where: Base-Base interactions energy: -983.254 where: short stacking energy: -398.639 Base-Backbone interact. energy: 0.538 local terms energy: -491.096401 where: bonds (distance) C4'-P energy: -110.839 bonds (distance) P-C4' energy: -102.290 flat angles C4'-P-C4' energy: -113.647 flat angles P-C4'-P energy: -75.033 tors. eta vs tors. theta energy: -89.287 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1325.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.191047 (E_RNA) where: Base-Base interactions energy: -862.572 where: short stacking energy: -381.362 Base-Backbone interact. energy: 2.743 local terms energy: -471.361270 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -102.695 flat angles C4'-P-C4' energy: -123.540 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 6.064 (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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1295.074137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.074137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.802836 (E_RNA) where: Base-Base interactions energy: -839.839 where: short stacking energy: -337.923 Base-Backbone interact. energy: 7.813 local terms energy: -472.776963 where: bonds (distance) C4'-P energy: -112.678 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -116.045 flat angles P-C4'-P energy: -65.277 tors. eta vs tors. theta energy: -75.619 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2429.039718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.039718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.130597 (E_RNA) where: Base-Base interactions energy: -1657.722 where: short stacking energy: -713.919 Base-Backbone interact. energy: -5.871 local terms energy: -766.537431 where: bonds (distance) C4'-P energy: -151.443 bonds (distance) P-C4' energy: -135.422 flat angles C4'-P-C4' energy: -152.709 flat angles P-C4'-P energy: -106.062 tors. eta vs tors. theta energy: -220.901 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2340.997622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.997622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.731619 (E_RNA) where: Base-Base interactions energy: -1606.159 where: short stacking energy: -655.978 Base-Backbone interact. energy: -2.124 local terms energy: -743.448281 where: bonds (distance) C4'-P energy: -136.401 bonds (distance) P-C4' energy: -145.252 flat angles C4'-P-C4' energy: -159.470 flat angles P-C4'-P energy: -106.952 tors. eta vs tors. theta energy: -195.372 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2242.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.627296 (E_RNA) where: Base-Base interactions energy: -1562.929 where: short stacking energy: -650.556 Base-Backbone interact. energy: 3.011 local terms energy: -686.708633 where: bonds (distance) C4'-P energy: -128.096 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -148.030 flat angles P-C4'-P energy: -85.513 tors. eta vs tors. theta energy: -196.654 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2170.044211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.044211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.883639 (E_RNA) where: Base-Base interactions energy: -1476.514 where: short stacking energy: -620.562 Base-Backbone interact. energy: -3.547 local terms energy: -694.822437 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -90.273 tors. eta vs tors. theta energy: -196.582 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1965.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.986540 (E_RNA) where: Base-Base interactions energy: -1329.197 where: short stacking energy: -583.877 Base-Backbone interact. energy: -1.998 local terms energy: -642.791739 where: bonds (distance) C4'-P energy: -114.226 bonds (distance) P-C4' energy: -119.466 flat angles C4'-P-C4' energy: -149.480 flat angles P-C4'-P energy: -83.146 tors. eta vs tors. theta energy: -176.474 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1768.584866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.920642 (E_RNA) where: Base-Base interactions energy: -1162.709 where: short stacking energy: -512.590 Base-Backbone interact. energy: -0.899 local terms energy: -608.312289 where: bonds (distance) C4'-P energy: -123.771 bonds (distance) P-C4' energy: -128.179 flat angles C4'-P-C4' energy: -144.481 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -139.849 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1533.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.672239 (E_RNA) where: Base-Base interactions energy: -992.500 where: short stacking energy: -424.987 Base-Backbone interact. energy: -1.465 local terms energy: -543.707185 where: bonds (distance) C4'-P energy: -124.470 bonds (distance) P-C4' energy: -138.334 flat angles C4'-P-C4' energy: -114.061 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1524.779870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.779870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.809303 (E_RNA) where: Base-Base interactions energy: -981.192 where: short stacking energy: -419.623 Base-Backbone interact. energy: -2.642 local terms energy: -543.975446 where: bonds (distance) C4'-P energy: -118.220 bonds (distance) P-C4' energy: -118.785 flat angles C4'-P-C4' energy: -129.026 flat angles P-C4'-P energy: -76.707 tors. eta vs tors. theta energy: -101.236 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1372.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.953438 (E_RNA) where: Base-Base interactions energy: -901.773 where: short stacking energy: -375.627 Base-Backbone interact. energy: -2.523 local terms energy: -476.657191 where: bonds (distance) C4'-P energy: -121.000 bonds (distance) P-C4' energy: -119.937 flat angles C4'-P-C4' energy: -101.783 flat angles P-C4'-P energy: -64.125 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 8.198 (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: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1331.916057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.916057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.701653 (E_RNA) where: Base-Base interactions energy: -881.321 where: short stacking energy: -358.840 Base-Backbone interact. energy: 5.127 local terms energy: -482.507514 where: bonds (distance) C4'-P energy: -113.467 bonds (distance) P-C4' energy: -113.702 flat angles C4'-P-C4' energy: -116.170 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: 26.786 (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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2448.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.060397 (E_RNA) where: Base-Base interactions energy: -1650.923 where: short stacking energy: -713.616 Base-Backbone interact. energy: -3.326 local terms energy: -796.811303 where: bonds (distance) C4'-P energy: -147.256 bonds (distance) P-C4' energy: -142.590 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -121.417 tors. eta vs tors. theta energy: -228.307 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2374.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.307805 (E_RNA) where: Base-Base interactions energy: -1621.885 where: short stacking energy: -686.738 Base-Backbone interact. energy: -2.893 local terms energy: -762.529272 where: bonds (distance) C4'-P energy: -130.795 bonds (distance) P-C4' energy: -146.668 flat angles C4'-P-C4' energy: -161.508 flat angles P-C4'-P energy: -106.179 tors. eta vs tors. theta energy: -217.380 Dist. restrs. and SS energy: 12.583 (S_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: 404 Temperature: 1.000000 Total energy: -2241.243175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.243175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.597000 (E_RNA) where: Base-Base interactions energy: -1544.846 where: short stacking energy: -630.796 Base-Backbone interact. energy: -1.978 local terms energy: -698.772927 where: bonds (distance) C4'-P energy: -128.644 bonds (distance) P-C4' energy: -133.495 flat angles C4'-P-C4' energy: -134.307 flat angles P-C4'-P energy: -106.493 tors. eta vs tors. theta energy: -195.833 Dist. restrs. and SS energy: 4.354 (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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2131.697830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.697830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.252388 (E_RNA) where: Base-Base interactions energy: -1472.633 where: short stacking energy: -623.087 Base-Backbone interact. energy: -3.271 local terms energy: -663.348492 where: bonds (distance) C4'-P energy: -110.534 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -136.879 flat angles P-C4'-P energy: -94.349 tors. eta vs tors. theta energy: -189.452 Dist. restrs. and SS energy: 7.555 (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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1982.995059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.995059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.601479 (E_RNA) where: Base-Base interactions energy: -1324.296 where: short stacking energy: -574.120 Base-Backbone interact. energy: -2.746 local terms energy: -663.559499 where: bonds (distance) C4'-P energy: -137.776 bonds (distance) P-C4' energy: -104.228 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -101.271 tors. eta vs tors. theta energy: -181.163 Dist. restrs. and SS energy: 7.606 (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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1846.888774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.966534 (E_RNA) where: Base-Base interactions energy: -1251.125 where: short stacking energy: -529.799 Base-Backbone interact. energy: -2.493 local terms energy: -598.349442 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -150.855 flat angles C4'-P-C4' energy: -126.099 flat angles P-C4'-P energy: -82.641 tors. eta vs tors. theta energy: -140.911 Dist. restrs. and SS energy: 5.078 (S_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: 404 Temperature: 1.200000 Total energy: -1521.322395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.322395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.431282 (E_RNA) where: Base-Base interactions energy: -989.748 where: short stacking energy: -408.371 Base-Backbone interact. energy: -2.286 local terms energy: -532.397561 where: bonds (distance) C4'-P energy: -96.307 bonds (distance) P-C4' energy: -130.318 flat angles C4'-P-C4' energy: -112.853 flat angles P-C4'-P energy: -92.813 tors. eta vs tors. theta energy: -100.107 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1519.075107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.075107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.243908 (E_RNA) where: Base-Base interactions energy: -978.328 where: short stacking energy: -415.768 Base-Backbone interact. energy: -3.041 local terms energy: -540.875414 where: bonds (distance) C4'-P energy: -118.814 bonds (distance) P-C4' energy: -121.156 flat angles C4'-P-C4' energy: -134.060 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -96.809 Dist. restrs. and SS energy: 3.169 (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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1429.326318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.326318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.687705 (E_RNA) where: Base-Base interactions energy: -969.958 where: short stacking energy: -396.767 Base-Backbone interact. energy: 2.363 local terms energy: -472.092941 where: bonds (distance) C4'-P energy: -100.901 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -111.091 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1313.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.793604 (E_RNA) where: Base-Base interactions energy: -862.714 where: short stacking energy: -363.082 Base-Backbone interact. energy: -2.097 local terms energy: -459.982969 where: bonds (distance) C4'-P energy: -100.865 bonds (distance) P-C4' energy: -81.028 flat angles C4'-P-C4' energy: -110.121 flat angles P-C4'-P energy: -78.871 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: 11.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2432.780280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.780280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.897045 (E_RNA) where: Base-Base interactions energy: -1642.755 where: short stacking energy: -692.691 Base-Backbone interact. energy: -5.612 local terms energy: -786.529734 where: bonds (distance) C4'-P energy: -142.503 bonds (distance) P-C4' energy: -146.552 flat angles C4'-P-C4' energy: -161.673 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -229.662 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2349.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.319191 (E_RNA) where: Base-Base interactions energy: -1621.548 where: short stacking energy: -668.401 Base-Backbone interact. energy: -5.647 local terms energy: -732.124253 where: bonds (distance) C4'-P energy: -121.321 bonds (distance) P-C4' energy: -150.324 flat angles C4'-P-C4' energy: -159.403 flat angles P-C4'-P energy: -95.231 tors. eta vs tors. theta energy: -205.846 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2224.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.798034 (E_RNA) where: Base-Base interactions energy: -1514.276 where: short stacking energy: -657.300 Base-Backbone interact. energy: 0.670 local terms energy: -716.192542 where: bonds (distance) C4'-P energy: -144.029 bonds (distance) P-C4' energy: -128.551 flat angles C4'-P-C4' energy: -150.438 flat angles P-C4'-P energy: -103.520 tors. eta vs tors. theta energy: -189.656 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2135.871567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.871567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.820050 (E_RNA) where: Base-Base interactions energy: -1480.362 where: short stacking energy: -601.691 Base-Backbone interact. energy: -3.057 local terms energy: -656.401000 where: bonds (distance) C4'-P energy: -119.944 bonds (distance) P-C4' energy: -107.170 flat angles C4'-P-C4' energy: -144.090 flat angles P-C4'-P energy: -99.219 tors. eta vs tors. theta energy: -185.978 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1955.863257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.863257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.817967 (E_RNA) where: Base-Base interactions energy: -1310.708 where: short stacking energy: -569.607 Base-Backbone interact. energy: -2.132 local terms energy: -651.977660 where: bonds (distance) C4'-P energy: -114.938 bonds (distance) P-C4' energy: -121.438 flat angles C4'-P-C4' energy: -151.147 flat angles P-C4'-P energy: -92.571 tors. eta vs tors. theta energy: -171.884 Dist. restrs. and SS energy: 8.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1920.433513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.433513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.680782 (E_RNA) where: Base-Base interactions energy: -1280.521 where: short stacking energy: -553.362 Base-Backbone interact. energy: -2.295 local terms energy: -641.865245 where: bonds (distance) C4'-P energy: -128.593 bonds (distance) P-C4' energy: -109.633 flat angles C4'-P-C4' energy: -135.734 flat angles P-C4'-P energy: -95.451 tors. eta vs tors. theta energy: -172.454 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1535.602265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.602265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.366362 (E_RNA) where: Base-Base interactions energy: -976.623 where: short stacking energy: -408.752 Base-Backbone interact. energy: 0.214 local terms energy: -561.957476 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -121.441 flat angles C4'-P-C4' energy: -139.985 flat angles P-C4'-P energy: -90.382 tors. eta vs tors. theta energy: -98.439 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1451.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.882393 (E_RNA) where: Base-Base interactions energy: -965.124 where: short stacking energy: -411.743 Base-Backbone interact. energy: -1.818 local terms energy: -491.940183 where: bonds (distance) C4'-P energy: -100.812 bonds (distance) P-C4' energy: -111.324 flat angles C4'-P-C4' energy: -116.216 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -90.477 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1439.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.978137 (E_RNA) where: Base-Base interactions energy: -958.899 where: short stacking energy: -379.080 Base-Backbone interact. energy: -4.255 local terms energy: -484.823736 where: bonds (distance) C4'-P energy: -105.774 bonds (distance) P-C4' energy: -125.455 flat angles C4'-P-C4' energy: -122.922 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: 8.967 (S_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: 405 Temperature: 1.350000 Total energy: -1309.942571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.942571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.842986 (E_RNA) where: Base-Base interactions energy: -835.297 where: short stacking energy: -344.152 Base-Backbone interact. energy: -2.448 local terms energy: -481.097347 where: bonds (distance) C4'-P energy: -120.064 bonds (distance) P-C4' energy: -109.597 flat angles C4'-P-C4' energy: -114.099 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2434.980942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.980942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.681733 (E_RNA) where: Base-Base interactions energy: -1667.626 where: short stacking energy: -687.797 Base-Backbone interact. energy: -2.612 local terms energy: -767.443227 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -132.283 flat angles C4'-P-C4' energy: -169.158 flat angles P-C4'-P energy: -111.356 tors. eta vs tors. theta energy: -219.974 Dist. restrs. and SS energy: 2.701 (S_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: 406 Temperature: 0.950000 Total energy: -2371.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.976420 (E_RNA) where: Base-Base interactions energy: -1608.550 where: short stacking energy: -691.841 Base-Backbone interact. energy: -5.262 local terms energy: -769.164213 where: bonds (distance) C4'-P energy: -127.139 bonds (distance) P-C4' energy: -147.160 flat angles C4'-P-C4' energy: -151.064 flat angles P-C4'-P energy: -116.748 tors. eta vs tors. theta energy: -227.054 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2310.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.995197 (E_RNA) where: Base-Base interactions energy: -1597.909 where: short stacking energy: -673.843 Base-Backbone interact. energy: -5.363 local terms energy: -711.723392 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -145.082 flat angles P-C4'-P energy: -107.456 tors. eta vs tors. theta energy: -201.489 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2131.820181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.320260 (E_RNA) where: Base-Base interactions energy: -1451.499 where: short stacking energy: -607.295 Base-Backbone interact. energy: -0.444 local terms energy: -686.377489 where: bonds (distance) C4'-P energy: -140.028 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -96.060 tors. eta vs tors. theta energy: -189.265 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1901.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.459607 (E_RNA) where: Base-Base interactions energy: -1268.384 where: short stacking energy: -572.182 Base-Backbone interact. energy: -2.291 local terms energy: -634.784722 where: bonds (distance) C4'-P energy: -90.403 bonds (distance) P-C4' energy: -144.726 flat angles C4'-P-C4' energy: -138.215 flat angles P-C4'-P energy: -91.234 tors. eta vs tors. theta energy: -170.207 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1829.654472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.654472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.060887 (E_RNA) where: Base-Base interactions energy: -1237.610 where: short stacking energy: -572.379 Base-Backbone interact. energy: -1.225 local terms energy: -604.225870 where: bonds (distance) C4'-P energy: -100.220 bonds (distance) P-C4' energy: -116.036 flat angles C4'-P-C4' energy: -132.547 flat angles P-C4'-P energy: -83.464 tors. eta vs tors. theta energy: -171.959 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1618.062766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.062766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.426003 (E_RNA) where: Base-Base interactions energy: -1045.097 where: short stacking energy: -441.644 Base-Backbone interact. energy: -3.166 local terms energy: -574.163212 where: bonds (distance) C4'-P energy: -125.225 bonds (distance) P-C4' energy: -120.753 flat angles C4'-P-C4' energy: -129.713 flat angles P-C4'-P energy: -86.763 tors. eta vs tors. theta energy: -111.708 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1475.190328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.663637 (E_RNA) where: Base-Base interactions energy: -961.026 where: short stacking energy: -416.308 Base-Backbone interact. energy: 0.503 local terms energy: -518.140124 where: bonds (distance) C4'-P energy: -100.694 bonds (distance) P-C4' energy: -109.573 flat angles C4'-P-C4' energy: -118.265 flat angles P-C4'-P energy: -95.457 tors. eta vs tors. theta energy: -94.151 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1466.804063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.804063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.596337 (E_RNA) where: Base-Base interactions energy: -989.229 where: short stacking energy: -417.817 Base-Backbone interact. energy: -1.774 local terms energy: -481.593508 where: bonds (distance) C4'-P energy: -101.797 bonds (distance) P-C4' energy: -116.064 flat angles C4'-P-C4' energy: -102.791 flat angles P-C4'-P energy: -66.515 tors. eta vs tors. theta energy: -94.425 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1301.676801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.676801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.193240 (E_RNA) where: Base-Base interactions energy: -876.314 where: short stacking energy: -361.777 Base-Backbone interact. energy: -1.612 local terms energy: -433.266651 where: bonds (distance) C4'-P energy: -100.586 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -112.034 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -70.923 Dist. restrs. and SS energy: 9.516 (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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2415.391097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.391097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.271735 (E_RNA) where: Base-Base interactions energy: -1638.331 where: short stacking energy: -698.674 Base-Backbone interact. energy: -4.004 local terms energy: -776.936940 where: bonds (distance) C4'-P energy: -140.044 bonds (distance) P-C4' energy: -145.400 flat angles C4'-P-C4' energy: -160.810 flat angles P-C4'-P energy: -108.343 tors. eta vs tors. theta energy: -222.340 Dist. restrs. and SS energy: 3.881 (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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2335.537627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.537627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.980364 (E_RNA) where: Base-Base interactions energy: -1615.130 where: short stacking energy: -681.037 Base-Backbone interact. energy: 0.296 local terms energy: -734.147125 where: bonds (distance) C4'-P energy: -144.805 bonds (distance) P-C4' energy: -130.318 flat angles C4'-P-C4' energy: -147.403 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -210.775 Dist. restrs. and SS energy: 13.443 (S_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: 407 Temperature: 1.000000 Total energy: -2285.358484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.358484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.424776 (E_RNA) where: Base-Base interactions energy: -1563.255 where: short stacking energy: -672.030 Base-Backbone interact. energy: -5.252 local terms energy: -721.917115 where: bonds (distance) C4'-P energy: -143.110 bonds (distance) P-C4' energy: -121.136 flat angles C4'-P-C4' energy: -151.884 flat angles P-C4'-P energy: -101.692 tors. eta vs tors. theta energy: -204.096 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2136.295799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.295799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.110998 (E_RNA) where: Base-Base interactions energy: -1478.493 where: short stacking energy: -607.133 Base-Backbone interact. energy: -0.294 local terms energy: -662.324040 where: bonds (distance) C4'-P energy: -136.025 bonds (distance) P-C4' energy: -114.604 flat angles C4'-P-C4' energy: -132.378 flat angles P-C4'-P energy: -101.843 tors. eta vs tors. theta energy: -177.474 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1921.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.846120 (E_RNA) where: Base-Base interactions energy: -1279.232 where: short stacking energy: -572.312 Base-Backbone interact. energy: -2.160 local terms energy: -644.453917 where: bonds (distance) C4'-P energy: -103.257 bonds (distance) P-C4' energy: -136.127 flat angles C4'-P-C4' energy: -139.316 flat angles P-C4'-P energy: -89.712 tors. eta vs tors. theta energy: -176.043 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1834.140670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.140670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.066937 (E_RNA) where: Base-Base interactions energy: -1213.180 where: short stacking energy: -528.745 Base-Backbone interact. energy: -2.679 local terms energy: -630.208096 where: bonds (distance) C4'-P energy: -117.476 bonds (distance) P-C4' energy: -130.896 flat angles C4'-P-C4' energy: -144.520 flat angles P-C4'-P energy: -81.066 tors. eta vs tors. theta energy: -156.250 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1627.813953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.813953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.171978 (E_RNA) where: Base-Base interactions energy: -1072.114 where: short stacking energy: -459.982 Base-Backbone interact. energy: -0.319 local terms energy: -559.739509 where: bonds (distance) C4'-P energy: -123.285 bonds (distance) P-C4' energy: -113.946 flat angles C4'-P-C4' energy: -131.832 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -113.508 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1518.137791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.137791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.078801 (E_RNA) where: Base-Base interactions energy: -975.503 where: short stacking energy: -418.168 Base-Backbone interact. energy: -3.077 local terms energy: -545.498072 where: bonds (distance) C4'-P energy: -118.851 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -134.882 flat angles P-C4'-P energy: -69.814 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 5.941 (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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1426.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.691298 (E_RNA) where: Base-Base interactions energy: -903.513 where: short stacking energy: -396.561 Base-Backbone interact. energy: -4.449 local terms energy: -524.728780 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -103.844 flat angles C4'-P-C4' energy: -132.411 flat angles P-C4'-P energy: -82.965 tors. eta vs tors. theta energy: -110.932 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1294.529379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.529379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.360948 (E_RNA) where: Base-Base interactions energy: -867.509 where: short stacking energy: -369.161 Base-Backbone interact. energy: 0.593 local terms energy: -447.444331 where: bonds (distance) C4'-P energy: -87.798 bonds (distance) P-C4' energy: -109.208 flat angles C4'-P-C4' energy: -120.044 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 19.832 (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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2435.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.379456 (E_RNA) where: Base-Base interactions energy: -1635.675 where: short stacking energy: -706.700 Base-Backbone interact. energy: -2.990 local terms energy: -801.713838 where: bonds (distance) C4'-P energy: -138.421 bonds (distance) P-C4' energy: -158.878 flat angles C4'-P-C4' energy: -159.671 flat angles P-C4'-P energy: -118.046 tors. eta vs tors. theta energy: -226.697 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2364.740075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.740075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.281161 (E_RNA) where: Base-Base interactions energy: -1610.877 where: short stacking energy: -706.477 Base-Backbone interact. energy: -8.010 local terms energy: -757.393804 where: bonds (distance) C4'-P energy: -131.600 bonds (distance) P-C4' energy: -133.450 flat angles C4'-P-C4' energy: -159.410 flat angles P-C4'-P energy: -101.190 tors. eta vs tors. theta energy: -231.744 Dist. restrs. and SS energy: 11.541 (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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2231.882560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.882560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.324926 (E_RNA) where: Base-Base interactions energy: -1513.585 where: short stacking energy: -625.663 Base-Backbone interact. energy: -3.208 local terms energy: -720.531430 where: bonds (distance) C4'-P energy: -139.841 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -154.639 flat angles P-C4'-P energy: -88.894 tors. eta vs tors. theta energy: -188.897 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2150.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.970151 (E_RNA) where: Base-Base interactions energy: -1469.521 where: short stacking energy: -619.566 Base-Backbone interact. energy: -2.971 local terms energy: -686.477798 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -121.137 flat angles C4'-P-C4' energy: -149.007 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -199.039 Dist. restrs. and SS energy: 8.740 (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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1898.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.304962 (E_RNA) where: Base-Base interactions energy: -1264.836 where: short stacking energy: -535.687 Base-Backbone interact. energy: -0.464 local terms energy: -637.005252 where: bonds (distance) C4'-P energy: -124.000 bonds (distance) P-C4' energy: -112.096 flat angles C4'-P-C4' energy: -140.682 flat angles P-C4'-P energy: -95.617 tors. eta vs tors. theta energy: -164.611 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1836.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.357727 (E_RNA) where: Base-Base interactions energy: -1229.378 where: short stacking energy: -529.510 Base-Backbone interact. energy: 7.140 local terms energy: -623.119680 where: bonds (distance) C4'-P energy: -111.056 bonds (distance) P-C4' energy: -140.639 flat angles C4'-P-C4' energy: -128.858 flat angles P-C4'-P energy: -82.868 tors. eta vs tors. theta energy: -159.699 Dist. restrs. and SS energy: 8.482 (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: 408 Temperature: 1.200000 Total energy: -1592.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.027254 (E_RNA) where: Base-Base interactions energy: -1068.868 where: short stacking energy: -467.391 Base-Backbone interact. energy: -0.568 local terms energy: -530.591230 where: bonds (distance) C4'-P energy: -113.286 bonds (distance) P-C4' energy: -115.921 flat angles C4'-P-C4' energy: -109.940 flat angles P-C4'-P energy: -80.005 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1465.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.758886 (E_RNA) where: Base-Base interactions energy: -973.439 where: short stacking energy: -414.841 Base-Backbone interact. energy: -2.181 local terms energy: -499.139507 where: bonds (distance) C4'-P energy: -122.958 bonds (distance) P-C4' energy: -103.108 flat angles C4'-P-C4' energy: -106.117 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -94.557 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1371.177913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.177913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.222422 (E_RNA) where: Base-Base interactions energy: -897.819 where: short stacking energy: -370.335 Base-Backbone interact. energy: -3.665 local terms energy: -474.738745 where: bonds (distance) C4'-P energy: -98.757 bonds (distance) P-C4' energy: -128.764 flat angles C4'-P-C4' energy: -114.241 flat angles P-C4'-P energy: -62.385 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1310.261774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.261774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.961943 (E_RNA) where: Base-Base interactions energy: -848.592 where: short stacking energy: -348.109 Base-Backbone interact. energy: -2.904 local terms energy: -471.465188 where: bonds (distance) C4'-P energy: -105.824 bonds (distance) P-C4' energy: -113.650 flat angles C4'-P-C4' energy: -117.586 flat angles P-C4'-P energy: -65.816 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2411.578571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.578571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.139958 (E_RNA) where: Base-Base interactions energy: -1646.696 where: short stacking energy: -728.163 Base-Backbone interact. energy: -4.036 local terms energy: -766.407365 where: bonds (distance) C4'-P energy: -137.736 bonds (distance) P-C4' energy: -136.528 flat angles C4'-P-C4' energy: -174.456 flat angles P-C4'-P energy: -91.382 tors. eta vs tors. theta energy: -226.305 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2349.683307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.683307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.599339 (E_RNA) where: Base-Base interactions energy: -1598.110 where: short stacking energy: -683.798 Base-Backbone interact. energy: -7.489 local terms energy: -756.000170 where: bonds (distance) C4'-P energy: -122.023 bonds (distance) P-C4' energy: -143.255 flat angles C4'-P-C4' energy: -158.177 flat angles P-C4'-P energy: -110.809 tors. eta vs tors. theta energy: -221.736 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2242.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.892545 (E_RNA) where: Base-Base interactions energy: -1540.817 where: short stacking energy: -686.334 Base-Backbone interact. energy: 0.906 local terms energy: -706.981605 where: bonds (distance) C4'-P energy: -126.479 bonds (distance) P-C4' energy: -127.135 flat angles C4'-P-C4' energy: -146.343 flat angles P-C4'-P energy: -95.231 tors. eta vs tors. theta energy: -211.793 Dist. restrs. and SS energy: 3.977 (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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2151.509608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.509608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.740930 (E_RNA) where: Base-Base interactions energy: -1450.551 where: short stacking energy: -610.585 Base-Backbone interact. energy: -3.061 local terms energy: -702.129068 where: bonds (distance) C4'-P energy: -129.136 bonds (distance) P-C4' energy: -126.385 flat angles C4'-P-C4' energy: -155.718 flat angles P-C4'-P energy: -102.205 tors. eta vs tors. theta energy: -188.685 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1870.189208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.189208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.546112 (E_RNA) where: Base-Base interactions energy: -1242.608 where: short stacking energy: -557.653 Base-Backbone interact. energy: -0.350 local terms energy: -631.588050 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -125.564 flat angles C4'-P-C4' energy: -151.666 flat angles P-C4'-P energy: -75.100 tors. eta vs tors. theta energy: -157.461 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1828.139708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.139708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.647164 (E_RNA) where: Base-Base interactions energy: -1216.198 where: short stacking energy: -511.850 Base-Backbone interact. energy: -0.867 local terms energy: -616.582116 where: bonds (distance) C4'-P energy: -97.186 bonds (distance) P-C4' energy: -140.041 flat angles C4'-P-C4' energy: -141.001 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -149.550 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1549.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.734396 (E_RNA) where: Base-Base interactions energy: -1037.536 where: short stacking energy: -448.029 Base-Backbone interact. energy: 5.655 local terms energy: -524.853650 where: bonds (distance) C4'-P energy: -118.395 bonds (distance) P-C4' energy: -108.078 flat angles C4'-P-C4' energy: -118.497 flat angles P-C4'-P energy: -84.812 tors. eta vs tors. theta energy: -95.072 Dist. restrs. and SS energy: 7.116 (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: 409 Temperature: 1.250000 Total energy: -1476.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.212010 (E_RNA) where: Base-Base interactions energy: -959.755 where: short stacking energy: -399.440 Base-Backbone interact. energy: -4.812 local terms energy: -526.645343 where: bonds (distance) C4'-P energy: -108.245 bonds (distance) P-C4' energy: -126.061 flat angles C4'-P-C4' energy: -104.044 flat angles P-C4'-P energy: -94.522 tors. eta vs tors. theta energy: -93.773 Dist. restrs. and SS energy: 14.386 (S_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: -1390.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.962931 (E_RNA) where: Base-Base interactions energy: -887.361 where: short stacking energy: -350.779 Base-Backbone interact. energy: -2.722 local terms energy: -506.879078 where: bonds (distance) C4'-P energy: -108.141 bonds (distance) P-C4' energy: -114.990 flat angles C4'-P-C4' energy: -122.407 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1174.195467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.195467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.582678 (E_RNA) where: Base-Base interactions energy: -764.359 where: short stacking energy: -324.483 Base-Backbone interact. energy: -5.118 local terms energy: -421.105641 where: bonds (distance) C4'-P energy: -101.894 bonds (distance) P-C4' energy: -95.364 flat angles C4'-P-C4' energy: -101.862 flat angles P-C4'-P energy: -62.557 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 16.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2423.812686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.812686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.705419 (E_RNA) where: Base-Base interactions energy: -1648.778 where: short stacking energy: -697.342 Base-Backbone interact. energy: -6.170 local terms energy: -772.758011 where: bonds (distance) C4'-P energy: -144.030 bonds (distance) P-C4' energy: -134.089 flat angles C4'-P-C4' energy: -169.158 flat angles P-C4'-P energy: -101.147 tors. eta vs tors. theta energy: -224.333 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2367.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.212907 (E_RNA) where: Base-Base interactions energy: -1606.960 where: short stacking energy: -709.958 Base-Backbone interact. energy: -2.385 local terms energy: -767.867041 where: bonds (distance) C4'-P energy: -149.971 bonds (distance) P-C4' energy: -132.638 flat angles C4'-P-C4' energy: -159.528 flat angles P-C4'-P energy: -109.332 tors. eta vs tors. theta energy: -216.398 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2260.337168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.337168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.582858 (E_RNA) where: Base-Base interactions energy: -1545.737 where: short stacking energy: -683.352 Base-Backbone interact. energy: -2.642 local terms energy: -716.204567 where: bonds (distance) C4'-P energy: -135.283 bonds (distance) P-C4' energy: -119.492 flat angles C4'-P-C4' energy: -150.212 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -207.810 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2165.317689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.317689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.115758 (E_RNA) where: Base-Base interactions energy: -1486.506 where: short stacking energy: -596.078 Base-Backbone interact. energy: -2.293 local terms energy: -680.316162 where: bonds (distance) C4'-P energy: -127.498 bonds (distance) P-C4' energy: -126.432 flat angles C4'-P-C4' energy: -145.863 flat angles P-C4'-P energy: -92.787 tors. eta vs tors. theta energy: -187.737 Dist. restrs. and SS energy: 3.798 (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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1931.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.596342 (E_RNA) where: Base-Base interactions energy: -1279.679 where: short stacking energy: -583.410 Base-Backbone interact. energy: -0.321 local terms energy: -658.595725 where: bonds (distance) C4'-P energy: -106.380 bonds (distance) P-C4' energy: -133.652 flat angles C4'-P-C4' energy: -149.787 flat angles P-C4'-P energy: -85.759 tors. eta vs tors. theta energy: -183.018 Dist. restrs. and SS energy: 6.772 (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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1834.456675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.456675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.128834 (E_RNA) where: Base-Base interactions energy: -1242.405 where: short stacking energy: -509.346 Base-Backbone interact. energy: -2.934 local terms energy: -595.790125 where: bonds (distance) C4'-P energy: -114.199 bonds (distance) P-C4' energy: -110.263 flat angles C4'-P-C4' energy: -128.590 flat angles P-C4'-P energy: -89.714 tors. eta vs tors. theta energy: -153.024 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1594.387882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.427428 (E_RNA) where: Base-Base interactions energy: -1039.876 where: short stacking energy: -460.782 Base-Backbone interact. energy: -2.847 local terms energy: -558.704455 where: bonds (distance) C4'-P energy: -102.500 bonds (distance) P-C4' energy: -121.529 flat angles C4'-P-C4' energy: -143.310 flat angles P-C4'-P energy: -76.930 tors. eta vs tors. theta energy: -114.435 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1499.354012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.354012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.814528 (E_RNA) where: Base-Base interactions energy: -991.778 where: short stacking energy: -418.021 Base-Backbone interact. energy: -3.858 local terms energy: -513.178703 where: bonds (distance) C4'-P energy: -108.340 bonds (distance) P-C4' energy: -116.955 flat angles C4'-P-C4' energy: -109.355 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -101.404 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1379.687405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.687405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.825027 (E_RNA) where: Base-Base interactions energy: -886.617 where: short stacking energy: -354.601 Base-Backbone interact. energy: -0.954 local terms energy: -494.254126 where: bonds (distance) C4'-P energy: -110.710 bonds (distance) P-C4' energy: -112.482 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -94.545 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1253.314443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.314443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.465360 (E_RNA) where: Base-Base interactions energy: -812.088 where: short stacking energy: -337.253 Base-Backbone interact. energy: 2.495 local terms energy: -460.872188 where: bonds (distance) C4'-P energy: -102.561 bonds (distance) P-C4' energy: -112.210 flat angles C4'-P-C4' energy: -103.730 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: 17.151 (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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2428.681878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.681878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.051103 (E_RNA) where: Base-Base interactions energy: -1662.342 where: short stacking energy: -678.383 Base-Backbone interact. energy: 2.364 local terms energy: -772.072381 where: bonds (distance) C4'-P energy: -135.329 bonds (distance) P-C4' energy: -131.873 flat angles C4'-P-C4' energy: -169.439 flat angles P-C4'-P energy: -105.597 tors. eta vs tors. theta energy: -229.834 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2335.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.299936 (E_RNA) where: Base-Base interactions energy: -1594.177 where: short stacking energy: -711.266 Base-Backbone interact. energy: -0.790 local terms energy: -749.332671 where: bonds (distance) C4'-P energy: -143.419 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -152.710 flat angles P-C4'-P energy: -109.333 tors. eta vs tors. theta energy: -214.758 Dist. restrs. and SS energy: 8.829 (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: 411 Temperature: 1.000000 Total energy: -2245.949284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.949284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.495979 (E_RNA) where: Base-Base interactions energy: -1547.178 where: short stacking energy: -658.934 Base-Backbone interact. energy: -3.825 local terms energy: -700.493288 where: bonds (distance) C4'-P energy: -120.140 bonds (distance) P-C4' energy: -131.260 flat angles C4'-P-C4' energy: -147.595 flat angles P-C4'-P energy: -95.179 tors. eta vs tors. theta energy: -206.320 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2163.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.897700 (E_RNA) where: Base-Base interactions energy: -1467.023 where: short stacking energy: -614.332 Base-Backbone interact. energy: 0.424 local terms energy: -701.299134 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -134.489 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -119.371 tors. eta vs tors. theta energy: -181.939 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1925.323920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.323920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.445745 (E_RNA) where: Base-Base interactions energy: -1295.758 where: short stacking energy: -573.716 Base-Backbone interact. energy: 2.549 local terms energy: -636.237361 where: bonds (distance) C4'-P energy: -120.005 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -128.207 flat angles P-C4'-P energy: -94.185 tors. eta vs tors. theta energy: -170.674 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1828.823024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.823024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.351402 (E_RNA) where: Base-Base interactions energy: -1255.976 where: short stacking energy: -534.260 Base-Backbone interact. energy: -0.217 local terms energy: -580.158040 where: bonds (distance) C4'-P energy: -131.792 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -123.661 flat angles P-C4'-P energy: -80.363 tors. eta vs tors. theta energy: -143.130 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1574.617527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.617527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.071392 (E_RNA) where: Base-Base interactions energy: -1037.289 where: short stacking energy: -424.198 Base-Backbone interact. energy: -0.025 local terms energy: -544.758336 where: bonds (distance) C4'-P energy: -114.306 bonds (distance) P-C4' energy: -110.073 flat angles C4'-P-C4' energy: -131.317 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -104.303 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1505.720467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.720467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.941831 (E_RNA) where: Base-Base interactions energy: -972.690 where: short stacking energy: -416.031 Base-Backbone interact. energy: -4.414 local terms energy: -533.837971 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -123.400 flat angles C4'-P-C4' energy: -120.807 flat angles P-C4'-P energy: -61.541 tors. eta vs tors. theta energy: -109.708 Dist. restrs. and SS energy: 5.221 (S_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: 411 Temperature: 1.300000 Total energy: -1361.234684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.234684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.393850 (E_RNA) where: Base-Base interactions energy: -896.403 where: short stacking energy: -394.880 Base-Backbone interact. energy: -2.207 local terms energy: -472.784126 where: bonds (distance) C4'-P energy: -70.534 bonds (distance) P-C4' energy: -98.877 flat angles C4'-P-C4' energy: -124.140 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -97.847 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1313.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.867571 (E_RNA) where: Base-Base interactions energy: -856.682 where: short stacking energy: -363.743 Base-Backbone interact. energy: 8.448 local terms energy: -478.632685 where: bonds (distance) C4'-P energy: -101.672 bonds (distance) P-C4' energy: -131.788 flat angles C4'-P-C4' energy: -104.983 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: 13.040 (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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2422.487160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.487160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.342014 (E_RNA) where: Base-Base interactions energy: -1663.654 where: short stacking energy: -732.012 Base-Backbone interact. energy: -2.389 local terms energy: -760.299066 where: bonds (distance) C4'-P energy: -142.818 bonds (distance) P-C4' energy: -137.118 flat angles C4'-P-C4' energy: -144.925 flat angles P-C4'-P energy: -110.018 tors. eta vs tors. theta energy: -225.420 Dist. restrs. and SS energy: 3.855 (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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2370.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.602260 (E_RNA) where: Base-Base interactions energy: -1615.014 where: short stacking energy: -703.598 Base-Backbone interact. energy: -4.150 local terms energy: -760.437855 where: bonds (distance) C4'-P energy: -122.272 bonds (distance) P-C4' energy: -151.367 flat angles C4'-P-C4' energy: -157.380 flat angles P-C4'-P energy: -97.911 tors. eta vs tors. theta energy: -231.509 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2246.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.715924 (E_RNA) where: Base-Base interactions energy: -1548.016 where: short stacking energy: -640.520 Base-Backbone interact. energy: -4.649 local terms energy: -698.050650 where: bonds (distance) C4'-P energy: -127.055 bonds (distance) P-C4' energy: -125.597 flat angles C4'-P-C4' energy: -143.062 flat angles P-C4'-P energy: -94.819 tors. eta vs tors. theta energy: -207.516 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2144.359456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.359456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.609406 (E_RNA) where: Base-Base interactions energy: -1478.889 where: short stacking energy: -605.672 Base-Backbone interact. energy: -0.121 local terms energy: -670.599597 where: bonds (distance) C4'-P energy: -137.112 bonds (distance) P-C4' energy: -133.804 flat angles C4'-P-C4' energy: -139.793 flat angles P-C4'-P energy: -92.816 tors. eta vs tors. theta energy: -167.074 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1925.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.329173 (E_RNA) where: Base-Base interactions energy: -1290.481 where: short stacking energy: -557.543 Base-Backbone interact. energy: 4.278 local terms energy: -645.126765 where: bonds (distance) C4'-P energy: -123.988 bonds (distance) P-C4' energy: -126.312 flat angles C4'-P-C4' energy: -138.154 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -171.068 Dist. restrs. and SS energy: 5.739 (S_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: 412 Temperature: 1.150000 Total energy: -1798.719993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.719993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.049108 (E_RNA) where: Base-Base interactions energy: -1246.773 where: short stacking energy: -517.131 Base-Backbone interact. energy: -1.722 local terms energy: -554.553878 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -110.824 flat angles P-C4'-P energy: -86.804 tors. eta vs tors. theta energy: -146.370 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1596.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.013801 (E_RNA) where: Base-Base interactions energy: -1048.365 where: short stacking energy: -454.491 Base-Backbone interact. energy: 0.194 local terms energy: -557.842749 where: bonds (distance) C4'-P energy: -121.709 bonds (distance) P-C4' energy: -127.863 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -77.103 tors. eta vs tors. theta energy: -102.725 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1517.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.222196 (E_RNA) where: Base-Base interactions energy: -988.006 where: short stacking energy: -407.674 Base-Backbone interact. energy: -0.513 local terms energy: -535.702482 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -123.240 flat angles C4'-P-C4' energy: -127.715 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -94.446 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1385.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.288211 (E_RNA) where: Base-Base interactions energy: -895.611 where: short stacking energy: -363.595 Base-Backbone interact. energy: -4.004 local terms energy: -492.673008 where: bonds (distance) C4'-P energy: -103.636 bonds (distance) P-C4' energy: -122.596 flat angles C4'-P-C4' energy: -114.827 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -85.264 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1223.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.850159 (E_RNA) where: Base-Base interactions energy: -814.283 where: short stacking energy: -325.975 Base-Backbone interact. energy: 0.443 local terms energy: -430.010972 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -110.952 flat angles C4'-P-C4' energy: -98.751 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 20.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2436.456890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.456890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.341888 (E_RNA) where: Base-Base interactions energy: -1672.329 where: short stacking energy: -737.044 Base-Backbone interact. energy: -2.809 local terms energy: -765.203956 where: bonds (distance) C4'-P energy: -129.208 bonds (distance) P-C4' energy: -129.380 flat angles C4'-P-C4' energy: -158.708 flat angles P-C4'-P energy: -111.565 tors. eta vs tors. theta energy: -236.343 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2370.392575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.392575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.374288 (E_RNA) where: Base-Base interactions energy: -1620.740 where: short stacking energy: -715.584 Base-Backbone interact. energy: -6.949 local terms energy: -754.685304 where: bonds (distance) C4'-P energy: -138.572 bonds (distance) P-C4' energy: -126.310 flat angles C4'-P-C4' energy: -151.152 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -235.269 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2225.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.513405 (E_RNA) where: Base-Base interactions energy: -1535.073 where: short stacking energy: -648.972 Base-Backbone interact. energy: -6.811 local terms energy: -686.629664 where: bonds (distance) C4'-P energy: -120.175 bonds (distance) P-C4' energy: -133.196 flat angles C4'-P-C4' energy: -138.083 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -203.738 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2164.746820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.746820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.047332 (E_RNA) where: Base-Base interactions energy: -1498.390 where: short stacking energy: -615.549 Base-Backbone interact. energy: -3.337 local terms energy: -668.320333 where: bonds (distance) C4'-P energy: -126.529 bonds (distance) P-C4' energy: -122.956 flat angles C4'-P-C4' energy: -140.723 flat angles P-C4'-P energy: -91.237 tors. eta vs tors. theta energy: -186.876 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1936.127362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.127362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.685487 (E_RNA) where: Base-Base interactions energy: -1316.055 where: short stacking energy: -572.731 Base-Backbone interact. energy: -2.389 local terms energy: -624.241861 where: bonds (distance) C4'-P energy: -126.960 bonds (distance) P-C4' energy: -115.997 flat angles C4'-P-C4' energy: -129.924 flat angles P-C4'-P energy: -88.899 tors. eta vs tors. theta energy: -162.462 Dist. restrs. and SS energy: 6.558 (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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1826.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.370826 (E_RNA) where: Base-Base interactions energy: -1243.742 where: short stacking energy: -521.420 Base-Backbone interact. energy: 0.442 local terms energy: -587.070693 where: bonds (distance) C4'-P energy: -113.124 bonds (distance) P-C4' energy: -98.792 flat angles C4'-P-C4' energy: -140.695 flat angles P-C4'-P energy: -90.199 tors. eta vs tors. theta energy: -144.260 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1631.355440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.355440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.436167 (E_RNA) where: Base-Base interactions energy: -1067.134 where: short stacking energy: -465.347 Base-Backbone interact. energy: -0.339 local terms energy: -569.963194 where: bonds (distance) C4'-P energy: -120.335 bonds (distance) P-C4' energy: -104.309 flat angles C4'-P-C4' energy: -131.391 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -137.795 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1507.178128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.178128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.972733 (E_RNA) where: Base-Base interactions energy: -975.605 where: short stacking energy: -439.609 Base-Backbone interact. energy: 1.295 local terms energy: -543.663203 where: bonds (distance) C4'-P energy: -115.606 bonds (distance) P-C4' energy: -120.965 flat angles C4'-P-C4' energy: -121.904 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -99.135 Dist. restrs. and SS energy: 10.795 (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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1397.644365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.644365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.382691 (E_RNA) where: Base-Base interactions energy: -936.643 where: short stacking energy: -383.796 Base-Backbone interact. energy: -0.779 local terms energy: -465.959773 where: bonds (distance) C4'-P energy: -99.094 bonds (distance) P-C4' energy: -119.238 flat angles C4'-P-C4' energy: -97.973 flat angles P-C4'-P energy: -71.364 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1228.400806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.400806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.979278 (E_RNA) where: Base-Base interactions energy: -830.714 where: short stacking energy: -354.371 Base-Backbone interact. energy: 2.901 local terms energy: -415.166327 where: bonds (distance) C4'-P energy: -87.839 bonds (distance) P-C4' energy: -116.646 flat angles C4'-P-C4' energy: -99.769 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: 14.578 (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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2407.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.787842 (E_RNA) where: Base-Base interactions energy: -1639.318 where: short stacking energy: -712.232 Base-Backbone interact. energy: -1.964 local terms energy: -770.506610 where: bonds (distance) C4'-P energy: -128.828 bonds (distance) P-C4' energy: -139.267 flat angles C4'-P-C4' energy: -157.752 flat angles P-C4'-P energy: -113.960 tors. eta vs tors. theta energy: -230.699 Dist. restrs. and SS energy: 4.602 (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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2362.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.848763 (E_RNA) where: Base-Base interactions energy: -1600.618 where: short stacking energy: -700.218 Base-Backbone interact. energy: -4.530 local terms energy: -767.700067 where: bonds (distance) C4'-P energy: -125.519 bonds (distance) P-C4' energy: -135.168 flat angles C4'-P-C4' energy: -169.832 flat angles P-C4'-P energy: -101.403 tors. eta vs tors. theta energy: -235.778 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2194.176620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.176620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.323238 (E_RNA) where: Base-Base interactions energy: -1506.040 where: short stacking energy: -618.682 Base-Backbone interact. energy: -2.364 local terms energy: -690.918652 where: bonds (distance) C4'-P energy: -122.300 bonds (distance) P-C4' energy: -131.755 flat angles C4'-P-C4' energy: -149.106 flat angles P-C4'-P energy: -101.180 tors. eta vs tors. theta energy: -186.578 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2181.777709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.777709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.106003 (E_RNA) where: Base-Base interactions energy: -1486.788 where: short stacking energy: -607.119 Base-Backbone interact. energy: 0.491 local terms energy: -698.809281 where: bonds (distance) C4'-P energy: -134.772 bonds (distance) P-C4' energy: -121.986 flat angles C4'-P-C4' energy: -144.382 flat angles P-C4'-P energy: -109.029 tors. eta vs tors. theta energy: -188.640 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1960.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.361683 (E_RNA) where: Base-Base interactions energy: -1362.249 where: short stacking energy: -568.762 Base-Backbone interact. energy: -0.784 local terms energy: -602.328605 where: bonds (distance) C4'-P energy: -103.136 bonds (distance) P-C4' energy: -107.184 flat angles C4'-P-C4' energy: -131.778 flat angles P-C4'-P energy: -78.220 tors. eta vs tors. theta energy: -182.012 Dist. restrs. and SS energy: 4.851 (S_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: 414 Temperature: 1.150000 Total energy: -1858.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.864106 (E_RNA) where: Base-Base interactions energy: -1257.380 where: short stacking energy: -532.225 Base-Backbone interact. energy: -3.237 local terms energy: -601.247099 where: bonds (distance) C4'-P energy: -124.285 bonds (distance) P-C4' energy: -126.286 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -84.347 tors. eta vs tors. theta energy: -140.044 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1579.746986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.746986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.929254 (E_RNA) where: Base-Base interactions energy: -1058.527 where: short stacking energy: -448.402 Base-Backbone interact. energy: 0.929 local terms energy: -528.330789 where: bonds (distance) C4'-P energy: -95.988 bonds (distance) P-C4' energy: -129.080 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -73.080 tors. eta vs tors. theta energy: -104.358 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1518.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.590459 (E_RNA) where: Base-Base interactions energy: -1003.408 where: short stacking energy: -419.922 Base-Backbone interact. energy: -1.286 local terms energy: -521.896383 where: bonds (distance) C4'-P energy: -103.815 bonds (distance) P-C4' energy: -118.151 flat angles C4'-P-C4' energy: -117.751 flat angles P-C4'-P energy: -88.465 tors. eta vs tors. theta energy: -93.714 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1426.525908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.525908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.912888 (E_RNA) where: Base-Base interactions energy: -920.000 where: short stacking energy: -415.832 Base-Backbone interact. energy: -3.839 local terms energy: -506.073303 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -116.283 flat angles C4'-P-C4' energy: -122.211 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -111.147 Dist. restrs. and SS energy: 3.387 (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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1279.511551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.511551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.710869 (E_RNA) where: Base-Base interactions energy: -858.605 where: short stacking energy: -332.618 Base-Backbone interact. energy: -0.135 local terms energy: -436.971196 where: bonds (distance) C4'-P energy: -78.050 bonds (distance) P-C4' energy: -101.417 flat angles C4'-P-C4' energy: -123.289 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 16.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2421.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.591951 (E_RNA) where: Base-Base interactions energy: -1648.234 where: short stacking energy: -729.124 Base-Backbone interact. energy: -4.054 local terms energy: -772.304452 where: bonds (distance) C4'-P energy: -136.704 bonds (distance) P-C4' energy: -137.729 flat angles C4'-P-C4' energy: -167.952 flat angles P-C4'-P energy: -101.469 tors. eta vs tors. theta energy: -228.450 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2364.297168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.297168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.360936 (E_RNA) where: Base-Base interactions energy: -1620.805 where: short stacking energy: -711.811 Base-Backbone interact. energy: -0.405 local terms energy: -752.150743 where: bonds (distance) C4'-P energy: -138.102 bonds (distance) P-C4' energy: -138.686 flat angles C4'-P-C4' energy: -154.443 flat angles P-C4'-P energy: -98.827 tors. eta vs tors. theta energy: -222.093 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2207.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.534242 (E_RNA) where: Base-Base interactions energy: -1497.944 where: short stacking energy: -630.828 Base-Backbone interact. energy: -4.178 local terms energy: -710.411999 where: bonds (distance) C4'-P energy: -123.379 bonds (distance) P-C4' energy: -140.518 flat angles C4'-P-C4' energy: -145.979 flat angles P-C4'-P energy: -100.152 tors. eta vs tors. theta energy: -200.384 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2198.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.020690 (E_RNA) where: Base-Base interactions energy: -1502.575 where: short stacking energy: -621.439 Base-Backbone interact. energy: -2.715 local terms energy: -696.731180 where: bonds (distance) C4'-P energy: -124.801 bonds (distance) P-C4' energy: -119.110 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -97.878 tors. eta vs tors. theta energy: -189.612 Dist. restrs. and SS energy: 3.838 (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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1942.822919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.822919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.114804 (E_RNA) where: Base-Base interactions energy: -1282.760 where: short stacking energy: -558.547 Base-Backbone interact. energy: 0.918 local terms energy: -666.272904 where: bonds (distance) C4'-P energy: -121.539 bonds (distance) P-C4' energy: -136.526 flat angles C4'-P-C4' energy: -133.424 flat angles P-C4'-P energy: -109.717 tors. eta vs tors. theta energy: -165.066 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1839.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.961306 (E_RNA) where: Base-Base interactions energy: -1253.153 where: short stacking energy: -549.317 Base-Backbone interact. energy: 3.176 local terms energy: -592.984792 where: bonds (distance) C4'-P energy: -96.705 bonds (distance) P-C4' energy: -114.390 flat angles C4'-P-C4' energy: -136.768 flat angles P-C4'-P energy: -85.221 tors. eta vs tors. theta energy: -159.901 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1611.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.770174 (E_RNA) where: Base-Base interactions energy: -1113.616 where: short stacking energy: -496.419 Base-Backbone interact. energy: -0.594 local terms energy: -503.559987 where: bonds (distance) C4'-P energy: -91.709 bonds (distance) P-C4' energy: -111.606 flat angles C4'-P-C4' energy: -122.166 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -113.129 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1555.267098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.267098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.393865 (E_RNA) where: Base-Base interactions energy: -996.667 where: short stacking energy: -408.956 Base-Backbone interact. energy: -0.466 local terms energy: -568.260286 where: bonds (distance) C4'-P energy: -123.893 bonds (distance) P-C4' energy: -127.304 flat angles C4'-P-C4' energy: -120.231 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -125.258 Dist. restrs. and SS energy: 10.127 (S_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: 415 Temperature: 1.300000 Total energy: -1463.010193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.010193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.924938 (E_RNA) where: Base-Base interactions energy: -956.923 where: short stacking energy: -423.056 Base-Backbone interact. energy: 0.277 local terms energy: -510.279671 where: bonds (distance) C4'-P energy: -97.018 bonds (distance) P-C4' energy: -114.251 flat angles C4'-P-C4' energy: -118.685 flat angles P-C4'-P energy: -76.741 tors. eta vs tors. theta energy: -103.585 Dist. restrs. and SS energy: 3.915 (S_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: 415 Temperature: 1.350000 Total energy: -1265.975630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.975630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.996595 (E_RNA) where: Base-Base interactions energy: -831.645 where: short stacking energy: -346.999 Base-Backbone interact. energy: -1.803 local terms energy: -447.548804 where: bonds (distance) C4'-P energy: -114.017 bonds (distance) P-C4' energy: -103.457 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -76.644 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 15.021 (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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2447.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.620126 (E_RNA) where: Base-Base interactions energy: -1687.918 where: short stacking energy: -737.467 Base-Backbone interact. energy: -1.266 local terms energy: -763.436142 where: bonds (distance) C4'-P energy: -126.386 bonds (distance) P-C4' energy: -138.850 flat angles C4'-P-C4' energy: -157.010 flat angles P-C4'-P energy: -110.569 tors. eta vs tors. theta energy: -230.620 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2357.638993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.638993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.533606 (E_RNA) where: Base-Base interactions energy: -1588.354 where: short stacking energy: -690.719 Base-Backbone interact. energy: -1.840 local terms energy: -779.339544 where: bonds (distance) C4'-P energy: -147.694 bonds (distance) P-C4' energy: -143.251 flat angles C4'-P-C4' energy: -149.978 flat angles P-C4'-P energy: -109.425 tors. eta vs tors. theta energy: -228.991 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2236.462821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.462821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.283438 (E_RNA) where: Base-Base interactions energy: -1525.929 where: short stacking energy: -619.418 Base-Backbone interact. energy: -0.465 local terms energy: -713.889963 where: bonds (distance) C4'-P energy: -135.883 bonds (distance) P-C4' energy: -138.152 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -196.581 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2202.845298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.845298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.520771 (E_RNA) where: Base-Base interactions energy: -1508.098 where: short stacking energy: -617.659 Base-Backbone interact. energy: -0.687 local terms energy: -702.736447 where: bonds (distance) C4'-P energy: -127.164 bonds (distance) P-C4' energy: -116.727 flat angles C4'-P-C4' energy: -157.763 flat angles P-C4'-P energy: -101.425 tors. eta vs tors. theta energy: -199.658 Dist. restrs. and SS energy: 8.675 (S_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: 416 Temperature: 1.100000 Total energy: -1959.810644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.810644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.622627 (E_RNA) where: Base-Base interactions energy: -1322.063 where: short stacking energy: -587.054 Base-Backbone interact. energy: -0.752 local terms energy: -641.807558 where: bonds (distance) C4'-P energy: -119.246 bonds (distance) P-C4' energy: -126.014 flat angles C4'-P-C4' energy: -130.338 flat angles P-C4'-P energy: -95.055 tors. eta vs tors. theta energy: -171.154 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1903.828664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.828664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.889213 (E_RNA) where: Base-Base interactions energy: -1276.827 where: short stacking energy: -546.085 Base-Backbone interact. energy: -2.557 local terms energy: -629.505926 where: bonds (distance) C4'-P energy: -119.482 bonds (distance) P-C4' energy: -117.947 flat angles C4'-P-C4' energy: -125.042 flat angles P-C4'-P energy: -97.267 tors. eta vs tors. theta energy: -169.768 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1625.713627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.713627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.956760 (E_RNA) where: Base-Base interactions energy: -1077.879 where: short stacking energy: -450.217 Base-Backbone interact. energy: 0.731 local terms energy: -556.808658 where: bonds (distance) C4'-P energy: -119.190 bonds (distance) P-C4' energy: -108.730 flat angles C4'-P-C4' energy: -134.907 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -128.226 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1474.916311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.916311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.346641 (E_RNA) where: Base-Base interactions energy: -956.300 where: short stacking energy: -419.776 Base-Backbone interact. energy: -0.625 local terms energy: -532.420856 where: bonds (distance) C4'-P energy: -123.755 bonds (distance) P-C4' energy: -123.973 flat angles C4'-P-C4' energy: -128.969 flat angles P-C4'-P energy: -57.341 tors. eta vs tors. theta energy: -98.384 Dist. restrs. and SS energy: 14.430 (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: 416 Temperature: 1.300000 Total energy: -1523.576733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.576733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.902179 (E_RNA) where: Base-Base interactions energy: -1026.173 where: short stacking energy: -428.981 Base-Backbone interact. energy: -3.572 local terms energy: -497.157426 where: bonds (distance) C4'-P energy: -101.388 bonds (distance) P-C4' energy: -105.498 flat angles C4'-P-C4' energy: -125.551 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -111.824 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1238.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.828343 (E_RNA) where: Base-Base interactions energy: -778.064 where: short stacking energy: -331.778 Base-Backbone interact. energy: -1.818 local terms energy: -481.946769 where: bonds (distance) C4'-P energy: -106.247 bonds (distance) P-C4' energy: -115.767 flat angles C4'-P-C4' energy: -114.037 flat angles P-C4'-P energy: -76.766 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 23.530 (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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2438.991559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.991559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.520036 (E_RNA) where: Base-Base interactions energy: -1669.866 where: short stacking energy: -723.789 Base-Backbone interact. energy: -3.825 local terms energy: -769.829092 where: bonds (distance) C4'-P energy: -133.783 bonds (distance) P-C4' energy: -133.155 flat angles C4'-P-C4' energy: -152.784 flat angles P-C4'-P energy: -116.579 tors. eta vs tors. theta energy: -233.527 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2367.959529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.959529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.252922 (E_RNA) where: Base-Base interactions energy: -1607.071 where: short stacking energy: -675.649 Base-Backbone interact. energy: -5.948 local terms energy: -764.233196 where: bonds (distance) C4'-P energy: -141.621 bonds (distance) P-C4' energy: -144.440 flat angles C4'-P-C4' energy: -161.511 flat angles P-C4'-P energy: -104.410 tors. eta vs tors. theta energy: -212.252 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2233.373392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.373392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.390820 (E_RNA) where: Base-Base interactions energy: -1503.453 where: short stacking energy: -615.949 Base-Backbone interact. energy: -4.398 local terms energy: -729.539406 where: bonds (distance) C4'-P energy: -146.049 bonds (distance) P-C4' energy: -143.042 flat angles C4'-P-C4' energy: -149.604 flat angles P-C4'-P energy: -97.373 tors. eta vs tors. theta energy: -193.471 Dist. restrs. and SS energy: 4.017 (S_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: 417 Temperature: 1.050000 Total energy: -2195.803235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.803235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.266708 (E_RNA) where: Base-Base interactions energy: -1501.888 where: short stacking energy: -639.245 Base-Backbone interact. energy: 0.889 local terms energy: -703.267647 where: bonds (distance) C4'-P energy: -127.451 bonds (distance) P-C4' energy: -133.071 flat angles C4'-P-C4' energy: -156.346 flat angles P-C4'-P energy: -89.812 tors. eta vs tors. theta energy: -196.588 Dist. restrs. and SS energy: 8.463 (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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1915.097296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.357425 (E_RNA) where: Base-Base interactions energy: -1263.249 where: short stacking energy: -550.202 Base-Backbone interact. energy: 5.302 local terms energy: -662.410241 where: bonds (distance) C4'-P energy: -119.299 bonds (distance) P-C4' energy: -142.539 flat angles C4'-P-C4' energy: -137.498 flat angles P-C4'-P energy: -95.128 tors. eta vs tors. theta energy: -167.946 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1875.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.024790 (E_RNA) where: Base-Base interactions energy: -1251.398 where: short stacking energy: -546.316 Base-Backbone interact. energy: 2.504 local terms energy: -630.130420 where: bonds (distance) C4'-P energy: -130.016 bonds (distance) P-C4' energy: -115.974 flat angles C4'-P-C4' energy: -150.447 flat angles P-C4'-P energy: -82.289 tors. eta vs tors. theta energy: -151.404 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1624.709606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.709606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.958338 (E_RNA) where: Base-Base interactions energy: -1043.435 where: short stacking energy: -464.265 Base-Backbone interact. energy: 2.054 local terms energy: -591.577422 where: bonds (distance) C4'-P energy: -122.967 bonds (distance) P-C4' energy: -123.584 flat angles C4'-P-C4' energy: -150.826 flat angles P-C4'-P energy: -79.808 tors. eta vs tors. theta energy: -114.392 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1468.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.792197 (E_RNA) where: Base-Base interactions energy: -949.853 where: short stacking energy: -410.887 Base-Backbone interact. energy: -0.686 local terms energy: -524.252623 where: bonds (distance) C4'-P energy: -117.212 bonds (distance) P-C4' energy: -122.547 flat angles C4'-P-C4' energy: -130.440 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -96.867 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1446.319510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.319510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.259455 (E_RNA) where: Base-Base interactions energy: -952.244 where: short stacking energy: -402.437 Base-Backbone interact. energy: -2.645 local terms energy: -496.371273 where: bonds (distance) C4'-P energy: -102.574 bonds (distance) P-C4' energy: -108.933 flat angles C4'-P-C4' energy: -119.384 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -103.222 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1276.191468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.191468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.303248 (E_RNA) where: Base-Base interactions energy: -841.321 where: short stacking energy: -346.269 Base-Backbone interact. energy: 1.311 local terms energy: -447.293680 where: bonds (distance) C4'-P energy: -99.215 bonds (distance) P-C4' energy: -95.520 flat angles C4'-P-C4' energy: -127.797 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 11.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2413.844713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.844713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.396981 (E_RNA) where: Base-Base interactions energy: -1620.660 where: short stacking energy: -711.637 Base-Backbone interact. energy: -3.986 local terms energy: -792.751398 where: bonds (distance) C4'-P energy: -132.895 bonds (distance) P-C4' energy: -141.361 flat angles C4'-P-C4' energy: -177.453 flat angles P-C4'-P energy: -114.979 tors. eta vs tors. theta energy: -226.063 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2366.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.135773 (E_RNA) where: Base-Base interactions energy: -1642.696 where: short stacking energy: -685.204 Base-Backbone interact. energy: -6.526 local terms energy: -726.913666 where: bonds (distance) C4'-P energy: -133.445 bonds (distance) P-C4' energy: -106.374 flat angles C4'-P-C4' energy: -153.050 flat angles P-C4'-P energy: -104.638 tors. eta vs tors. theta energy: -229.406 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2251.031253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.031253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.814541 (E_RNA) where: Base-Base interactions energy: -1537.980 where: short stacking energy: -636.805 Base-Backbone interact. energy: -1.602 local terms energy: -716.231850 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -143.739 flat angles C4'-P-C4' energy: -153.950 flat angles P-C4'-P energy: -87.913 tors. eta vs tors. theta energy: -198.316 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2201.812412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.812412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.613415 (E_RNA) where: Base-Base interactions energy: -1505.741 where: short stacking energy: -638.963 Base-Backbone interact. energy: -2.693 local terms energy: -699.179921 where: bonds (distance) C4'-P energy: -133.139 bonds (distance) P-C4' energy: -145.382 flat angles C4'-P-C4' energy: -135.836 flat angles P-C4'-P energy: -85.570 tors. eta vs tors. theta energy: -199.252 Dist. restrs. and SS energy: 5.801 (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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1906.192307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.192307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.568248 (E_RNA) where: Base-Base interactions energy: -1277.708 where: short stacking energy: -562.153 Base-Backbone interact. energy: -4.385 local terms energy: -629.475768 where: bonds (distance) C4'-P energy: -117.431 bonds (distance) P-C4' energy: -130.322 flat angles C4'-P-C4' energy: -131.979 flat angles P-C4'-P energy: -89.675 tors. eta vs tors. theta energy: -160.068 Dist. restrs. and SS energy: 5.376 (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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1873.938028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.850773 (E_RNA) where: Base-Base interactions energy: -1248.111 where: short stacking energy: -530.597 Base-Backbone interact. energy: -3.495 local terms energy: -625.244665 where: bonds (distance) C4'-P energy: -112.861 bonds (distance) P-C4' energy: -130.957 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -99.592 tors. eta vs tors. theta energy: -144.465 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1598.170899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.926122 (E_RNA) where: Base-Base interactions energy: -1051.188 where: short stacking energy: -492.036 Base-Backbone interact. energy: 3.206 local terms energy: -558.944122 where: bonds (distance) C4'-P energy: -108.568 bonds (distance) P-C4' energy: -115.186 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -128.825 Dist. restrs. and SS energy: 8.755 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1468.079012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.079012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.658602 (E_RNA) where: Base-Base interactions energy: -999.997 where: short stacking energy: -420.754 Base-Backbone interact. energy: 1.625 local terms energy: -476.287029 where: bonds (distance) C4'-P energy: -110.110 bonds (distance) P-C4' energy: -107.092 flat angles C4'-P-C4' energy: -120.648 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -92.446 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1403.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.836514 (E_RNA) where: Base-Base interactions energy: -928.975 where: short stacking energy: -375.616 Base-Backbone interact. energy: -3.649 local terms energy: -478.212119 where: bonds (distance) C4'-P energy: -95.105 bonds (distance) P-C4' energy: -120.454 flat angles C4'-P-C4' energy: -110.193 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: 7.223 (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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1214.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.651577 (E_RNA) where: Base-Base interactions energy: -785.937 where: short stacking energy: -341.527 Base-Backbone interact. energy: -0.032 local terms energy: -441.682248 where: bonds (distance) C4'-P energy: -94.122 bonds (distance) P-C4' energy: -114.286 flat angles C4'-P-C4' energy: -111.217 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 13.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2447.319300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.319300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.083527 (E_RNA) where: Base-Base interactions energy: -1673.485 where: short stacking energy: -743.939 Base-Backbone interact. energy: -4.060 local terms energy: -773.537979 where: bonds (distance) C4'-P energy: -147.882 bonds (distance) P-C4' energy: -145.418 flat angles C4'-P-C4' energy: -161.267 flat angles P-C4'-P energy: -90.454 tors. eta vs tors. theta energy: -228.517 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2292.580904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.580904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.501718 (E_RNA) where: Base-Base interactions energy: -1566.916 where: short stacking energy: -659.113 Base-Backbone interact. energy: -0.924 local terms energy: -728.662065 where: bonds (distance) C4'-P energy: -125.517 bonds (distance) P-C4' energy: -142.770 flat angles C4'-P-C4' energy: -160.779 flat angles P-C4'-P energy: -97.059 tors. eta vs tors. theta energy: -202.537 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2302.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.481260 (E_RNA) where: Base-Base interactions energy: -1589.684 where: short stacking energy: -679.128 Base-Backbone interact. energy: -4.373 local terms energy: -718.423599 where: bonds (distance) C4'-P energy: -131.901 bonds (distance) P-C4' energy: -136.064 flat angles C4'-P-C4' energy: -144.792 flat angles P-C4'-P energy: -92.106 tors. eta vs tors. theta energy: -213.561 Dist. restrs. and SS energy: 9.839 (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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2185.465230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.465230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.668795 (E_RNA) where: Base-Base interactions energy: -1524.722 where: short stacking energy: -608.592 Base-Backbone interact. energy: -1.332 local terms energy: -664.614954 where: bonds (distance) C4'-P energy: -124.543 bonds (distance) P-C4' energy: -133.243 flat angles C4'-P-C4' energy: -143.018 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -178.790 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1936.022940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.022940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.078029 (E_RNA) where: Base-Base interactions energy: -1269.855 where: short stacking energy: -547.169 Base-Backbone interact. energy: -1.011 local terms energy: -670.212169 where: bonds (distance) C4'-P energy: -111.293 bonds (distance) P-C4' energy: -134.136 flat angles C4'-P-C4' energy: -147.206 flat angles P-C4'-P energy: -94.349 tors. eta vs tors. theta energy: -183.229 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1844.136230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.136230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.357551 (E_RNA) where: Base-Base interactions energy: -1241.996 where: short stacking energy: -515.950 Base-Backbone interact. energy: -2.814 local terms energy: -602.548337 where: bonds (distance) C4'-P energy: -113.187 bonds (distance) P-C4' energy: -119.984 flat angles C4'-P-C4' energy: -140.103 flat angles P-C4'-P energy: -83.683 tors. eta vs tors. theta energy: -145.591 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1600.419558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.419558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.913700 (E_RNA) where: Base-Base interactions energy: -1022.968 where: short stacking energy: -460.170 Base-Backbone interact. energy: -0.707 local terms energy: -587.238325 where: bonds (distance) C4'-P energy: -122.743 bonds (distance) P-C4' energy: -132.298 flat angles C4'-P-C4' energy: -134.827 flat angles P-C4'-P energy: -85.736 tors. eta vs tors. theta energy: -111.635 Dist. restrs. and SS energy: 10.494 (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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1488.890196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.890196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.146234 (E_RNA) where: Base-Base interactions energy: -976.783 where: short stacking energy: -407.361 Base-Backbone interact. energy: -0.312 local terms energy: -514.051008 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -121.432 flat angles C4'-P-C4' energy: -109.281 flat angles P-C4'-P energy: -82.517 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 2.256 (S_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: 419 Temperature: 1.300000 Total energy: -1371.581775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.581775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.143612 (E_RNA) where: Base-Base interactions energy: -870.888 where: short stacking energy: -374.906 Base-Backbone interact. energy: 0.361 local terms energy: -509.616576 where: bonds (distance) C4'-P energy: -131.359 bonds (distance) P-C4' energy: -104.752 flat angles C4'-P-C4' energy: -124.048 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -83.982 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1278.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.274746 (E_RNA) where: Base-Base interactions energy: -833.478 where: short stacking energy: -338.671 Base-Backbone interact. energy: 2.989 local terms energy: -455.785439 where: bonds (distance) C4'-P energy: -116.931 bonds (distance) P-C4' energy: -111.433 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -70.267 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2451.850112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.582983 (E_RNA) where: Base-Base interactions energy: -1672.873 where: short stacking energy: -736.214 Base-Backbone interact. energy: -3.960 local terms energy: -778.749611 where: bonds (distance) C4'-P energy: -138.256 bonds (distance) P-C4' energy: -151.339 flat angles C4'-P-C4' energy: -156.841 flat angles P-C4'-P energy: -106.253 tors. eta vs tors. theta energy: -226.061 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2275.315674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.315674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.801923 (E_RNA) where: Base-Base interactions energy: -1553.552 where: short stacking energy: -647.187 Base-Backbone interact. energy: -4.219 local terms energy: -722.031205 where: bonds (distance) C4'-P energy: -129.544 bonds (distance) P-C4' energy: -145.512 flat angles C4'-P-C4' energy: -166.522 flat angles P-C4'-P energy: -98.315 tors. eta vs tors. theta energy: -182.137 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2298.266742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.266742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.141512 (E_RNA) where: Base-Base interactions energy: -1572.639 where: short stacking energy: -661.228 Base-Backbone interact. energy: -2.610 local terms energy: -733.892926 where: bonds (distance) C4'-P energy: -109.746 bonds (distance) P-C4' energy: -147.039 flat angles C4'-P-C4' energy: -155.852 flat angles P-C4'-P energy: -102.464 tors. eta vs tors. theta energy: -218.792 Dist. restrs. and SS energy: 10.875 (S_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: 420 Temperature: 1.050000 Total energy: -2189.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.381795 (E_RNA) where: Base-Base interactions energy: -1526.366 where: short stacking energy: -628.180 Base-Backbone interact. energy: -0.259 local terms energy: -670.757578 where: bonds (distance) C4'-P energy: -116.952 bonds (distance) P-C4' energy: -144.221 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -181.542 Dist. restrs. and SS energy: 7.480 (S_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: 420 Temperature: 1.100000 Total energy: -1945.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.228103 (E_RNA) where: Base-Base interactions energy: -1282.291 where: short stacking energy: -570.524 Base-Backbone interact. energy: -0.086 local terms energy: -667.851004 where: bonds (distance) C4'-P energy: -141.466 bonds (distance) P-C4' energy: -114.402 flat angles C4'-P-C4' energy: -153.728 flat angles P-C4'-P energy: -95.057 tors. eta vs tors. theta energy: -163.198 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1816.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.118599 (E_RNA) where: Base-Base interactions energy: -1221.460 where: short stacking energy: -520.851 Base-Backbone interact. energy: -2.299 local terms energy: -600.359226 where: bonds (distance) C4'-P energy: -118.684 bonds (distance) P-C4' energy: -109.968 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -77.133 tors. eta vs tors. theta energy: -156.530 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1579.630400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.630400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.287736 (E_RNA) where: Base-Base interactions energy: -1006.133 where: short stacking energy: -425.685 Base-Backbone interact. energy: -1.705 local terms energy: -580.449641 where: bonds (distance) C4'-P energy: -119.887 bonds (distance) P-C4' energy: -125.691 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -72.865 tors. eta vs tors. theta energy: -121.278 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1480.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.306402 (E_RNA) where: Base-Base interactions energy: -987.322 where: short stacking energy: -407.601 Base-Backbone interact. energy: 2.478 local terms energy: -499.462475 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -120.476 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -73.513 tors. eta vs tors. theta energy: -95.087 Dist. restrs. and SS energy: 4.108 (S_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: 420 Temperature: 1.300000 Total energy: -1437.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.245835 (E_RNA) where: Base-Base interactions energy: -937.884 where: short stacking energy: -397.488 Base-Backbone interact. energy: -3.267 local terms energy: -504.094563 where: bonds (distance) C4'-P energy: -83.900 bonds (distance) P-C4' energy: -136.907 flat angles C4'-P-C4' energy: -123.258 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -97.457 Dist. restrs. and SS energy: 8.025 (S_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: 420 Temperature: 1.350000 Total energy: -1241.653679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.653679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.980210 (E_RNA) where: Base-Base interactions energy: -802.310 where: short stacking energy: -330.536 Base-Backbone interact. energy: 0.061 local terms energy: -457.731420 where: bonds (distance) C4'-P energy: -109.926 bonds (distance) P-C4' energy: -109.965 flat angles C4'-P-C4' energy: -102.094 flat angles P-C4'-P energy: -75.879 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 18.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2446.130091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.130091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.396412 (E_RNA) where: Base-Base interactions energy: -1683.905 where: short stacking energy: -721.257 Base-Backbone interact. energy: -2.664 local terms energy: -763.826921 where: bonds (distance) C4'-P energy: -139.403 bonds (distance) P-C4' energy: -144.357 flat angles C4'-P-C4' energy: -160.701 flat angles P-C4'-P energy: -90.904 tors. eta vs tors. theta energy: -228.462 Dist. restrs. and SS energy: 4.266 (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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2349.688503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.688503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.122618 (E_RNA) where: Base-Base interactions energy: -1585.829 where: short stacking energy: -683.307 Base-Backbone interact. energy: -5.692 local terms energy: -767.601420 where: bonds (distance) C4'-P energy: -130.923 bonds (distance) P-C4' energy: -136.318 flat angles C4'-P-C4' energy: -170.795 flat angles P-C4'-P energy: -102.556 tors. eta vs tors. theta energy: -227.010 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2250.936739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.936739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.012876 (E_RNA) where: Base-Base interactions energy: -1526.349 where: short stacking energy: -627.111 Base-Backbone interact. energy: -2.442 local terms energy: -727.221946 where: bonds (distance) C4'-P energy: -137.863 bonds (distance) P-C4' energy: -146.383 flat angles C4'-P-C4' energy: -155.199 flat angles P-C4'-P energy: -103.493 tors. eta vs tors. theta energy: -184.283 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2158.656353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.656353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.669677 (E_RNA) where: Base-Base interactions energy: -1489.370 where: short stacking energy: -626.970 Base-Backbone interact. energy: -1.284 local terms energy: -674.015121 where: bonds (distance) C4'-P energy: -122.598 bonds (distance) P-C4' energy: -123.304 flat angles C4'-P-C4' energy: -143.389 flat angles P-C4'-P energy: -100.250 tors. eta vs tors. theta energy: -184.474 Dist. restrs. and SS energy: 6.013 (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: 421 Temperature: 1.100000 Total energy: -1902.569425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.569425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.465837 (E_RNA) where: Base-Base interactions energy: -1259.549 where: short stacking energy: -551.928 Base-Backbone interact. energy: -0.396 local terms energy: -647.520305 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -121.371 flat angles C4'-P-C4' energy: -140.471 flat angles P-C4'-P energy: -91.644 tors. eta vs tors. theta energy: -165.884 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1775.223066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.223066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.707090 (E_RNA) where: Base-Base interactions energy: -1206.811 where: short stacking energy: -472.359 Base-Backbone interact. energy: -3.533 local terms energy: -568.363164 where: bonds (distance) C4'-P energy: -107.311 bonds (distance) P-C4' energy: -117.621 flat angles C4'-P-C4' energy: -130.398 flat angles P-C4'-P energy: -81.548 tors. eta vs tors. theta energy: -131.485 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1545.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.160426 (E_RNA) where: Base-Base interactions energy: -983.677 where: short stacking energy: -403.049 Base-Backbone interact. energy: -0.382 local terms energy: -570.101149 where: bonds (distance) C4'-P energy: -113.446 bonds (distance) P-C4' energy: -118.006 flat angles C4'-P-C4' energy: -140.484 flat angles P-C4'-P energy: -95.050 tors. eta vs tors. theta energy: -103.116 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1411.980210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.980210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.087999 (E_RNA) where: Base-Base interactions energy: -918.361 where: short stacking energy: -379.108 Base-Backbone interact. energy: 1.731 local terms energy: -511.458582 where: bonds (distance) C4'-P energy: -100.736 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -126.309 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -100.437 Dist. restrs. and SS energy: 16.108 (S_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: 421 Temperature: 1.300000 Total energy: -1421.132863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.132863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.035569 (E_RNA) where: Base-Base interactions energy: -916.426 where: short stacking energy: -388.470 Base-Backbone interact. energy: -2.904 local terms energy: -512.705882 where: bonds (distance) C4'-P energy: -101.790 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -129.839 flat angles P-C4'-P energy: -77.489 tors. eta vs tors. theta energy: -82.210 Dist. restrs. and SS energy: 10.903 (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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1225.401907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.401907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.919742 (E_RNA) where: Base-Base interactions energy: -796.061 where: short stacking energy: -362.707 Base-Backbone interact. energy: -0.357 local terms energy: -450.501588 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -100.440 flat angles C4'-P-C4' energy: -117.080 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 21.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2440.917518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.917518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.740807 (E_RNA) where: Base-Base interactions energy: -1664.868 where: short stacking energy: -734.578 Base-Backbone interact. energy: -1.908 local terms energy: -778.965165 where: bonds (distance) C4'-P energy: -124.789 bonds (distance) P-C4' energy: -134.851 flat angles C4'-P-C4' energy: -162.280 flat angles P-C4'-P energy: -114.061 tors. eta vs tors. theta energy: -242.984 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2339.284150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.284150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.558349 (E_RNA) where: Base-Base interactions energy: -1599.981 where: short stacking energy: -676.457 Base-Backbone interact. energy: -5.583 local terms energy: -744.994369 where: bonds (distance) C4'-P energy: -137.348 bonds (distance) P-C4' energy: -148.202 flat angles C4'-P-C4' energy: -141.680 flat angles P-C4'-P energy: -103.632 tors. eta vs tors. theta energy: -214.133 Dist. restrs. and SS energy: 11.274 (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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2235.787398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.787398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.476504 (E_RNA) where: Base-Base interactions energy: -1531.919 where: short stacking energy: -647.684 Base-Backbone interact. energy: -1.038 local terms energy: -708.519493 where: bonds (distance) C4'-P energy: -124.867 bonds (distance) P-C4' energy: -135.106 flat angles C4'-P-C4' energy: -145.683 flat angles P-C4'-P energy: -101.513 tors. eta vs tors. theta energy: -201.350 Dist. restrs. and SS energy: 5.689 (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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2161.831836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.831836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.199156 (E_RNA) where: Base-Base interactions energy: -1490.203 where: short stacking energy: -618.245 Base-Backbone interact. energy: -3.634 local terms energy: -675.362310 where: bonds (distance) C4'-P energy: -124.731 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -143.877 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -194.710 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1927.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.271545 (E_RNA) where: Base-Base interactions energy: -1282.269 where: short stacking energy: -570.509 Base-Backbone interact. energy: -1.503 local terms energy: -647.499277 where: bonds (distance) C4'-P energy: -121.916 bonds (distance) P-C4' energy: -125.242 flat angles C4'-P-C4' energy: -144.170 flat angles P-C4'-P energy: -93.355 tors. eta vs tors. theta energy: -162.815 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1836.469703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.469703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.360893 (E_RNA) where: Base-Base interactions energy: -1222.908 where: short stacking energy: -514.779 Base-Backbone interact. energy: 0.203 local terms energy: -615.655610 where: bonds (distance) C4'-P energy: -117.330 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -134.437 flat angles P-C4'-P energy: -96.120 tors. eta vs tors. theta energy: -141.088 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1473.337146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.804399 (E_RNA) where: Base-Base interactions energy: -943.288 where: short stacking energy: -429.664 Base-Backbone interact. energy: -3.675 local terms energy: -545.841656 where: bonds (distance) C4'-P energy: -108.699 bonds (distance) P-C4' energy: -129.610 flat angles C4'-P-C4' energy: -116.789 flat angles P-C4'-P energy: -88.281 tors. eta vs tors. theta energy: -102.463 Dist. restrs. and SS energy: 19.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1480.141696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.141696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.048207 (E_RNA) where: Base-Base interactions energy: -975.229 where: short stacking energy: -414.462 Base-Backbone interact. energy: 1.996 local terms energy: -522.815348 where: bonds (distance) C4'-P energy: -109.046 bonds (distance) P-C4' energy: -108.743 flat angles C4'-P-C4' energy: -117.912 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -113.249 Dist. restrs. and SS energy: 15.907 (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: 422 Temperature: 1.300000 Total energy: -1441.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.823549 (E_RNA) where: Base-Base interactions energy: -989.121 where: short stacking energy: -420.775 Base-Backbone interact. energy: -3.996 local terms energy: -451.706781 where: bonds (distance) C4'-P energy: -101.795 bonds (distance) P-C4' energy: -95.015 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1223.191286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.191286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.704568 (E_RNA) where: Base-Base interactions energy: -753.334 where: short stacking energy: -321.114 Base-Backbone interact. energy: -1.535 local terms energy: -494.835369 where: bonds (distance) C4'-P energy: -116.162 bonds (distance) P-C4' energy: -102.293 flat angles C4'-P-C4' energy: -127.524 flat angles P-C4'-P energy: -73.176 tors. eta vs tors. theta energy: -75.682 Dist. restrs. and SS energy: 26.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2433.805818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.805818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.459129 (E_RNA) where: Base-Base interactions energy: -1661.366 where: short stacking energy: -733.772 Base-Backbone interact. energy: -3.235 local terms energy: -772.858082 where: bonds (distance) C4'-P energy: -139.270 bonds (distance) P-C4' energy: -131.773 flat angles C4'-P-C4' energy: -167.426 flat angles P-C4'-P energy: -98.378 tors. eta vs tors. theta energy: -236.011 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2352.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.546358 (E_RNA) where: Base-Base interactions energy: -1613.543 where: short stacking energy: -678.452 Base-Backbone interact. energy: -6.180 local terms energy: -742.823991 where: bonds (distance) C4'-P energy: -140.337 bonds (distance) P-C4' energy: -139.321 flat angles C4'-P-C4' energy: -155.691 flat angles P-C4'-P energy: -92.780 tors. eta vs tors. theta energy: -214.695 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2198.034300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.034300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.125595 (E_RNA) where: Base-Base interactions energy: -1518.694 where: short stacking energy: -638.159 Base-Backbone interact. energy: -2.801 local terms energy: -682.630633 where: bonds (distance) C4'-P energy: -125.547 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -142.757 flat angles P-C4'-P energy: -93.166 tors. eta vs tors. theta energy: -193.259 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2093.434913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.434913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.493714 (E_RNA) where: Base-Base interactions energy: -1416.866 where: short stacking energy: -608.060 Base-Backbone interact. energy: 2.325 local terms energy: -688.953042 where: bonds (distance) C4'-P energy: -120.697 bonds (distance) P-C4' energy: -136.480 flat angles C4'-P-C4' energy: -142.756 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -201.231 Dist. restrs. and SS energy: 10.059 (S_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: 423 Temperature: 1.100000 Total energy: -1904.655631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.655631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.725038 (E_RNA) where: Base-Base interactions energy: -1256.309 where: short stacking energy: -565.534 Base-Backbone interact. energy: -1.217 local terms energy: -651.199832 where: bonds (distance) C4'-P energy: -119.964 bonds (distance) P-C4' energy: -125.391 flat angles C4'-P-C4' energy: -141.876 flat angles P-C4'-P energy: -102.231 tors. eta vs tors. theta energy: -161.737 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1827.507508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.507508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.436001 (E_RNA) where: Base-Base interactions energy: -1230.894 where: short stacking energy: -512.771 Base-Backbone interact. energy: -4.190 local terms energy: -599.351174 where: bonds (distance) C4'-P energy: -118.483 bonds (distance) P-C4' energy: -136.654 flat angles C4'-P-C4' energy: -129.251 flat angles P-C4'-P energy: -69.165 tors. eta vs tors. theta energy: -145.798 Dist. restrs. and SS energy: 6.928 (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: 423 Temperature: 1.200000 Total energy: -1499.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.785961 (E_RNA) where: Base-Base interactions energy: -1017.779 where: short stacking energy: -409.072 Base-Backbone interact. energy: 1.290 local terms energy: -501.296992 where: bonds (distance) C4'-P energy: -120.643 bonds (distance) P-C4' energy: -110.270 flat angles C4'-P-C4' energy: -115.677 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -89.136 Dist. restrs. and SS energy: 18.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1541.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.891440 (E_RNA) where: Base-Base interactions energy: -1034.707 where: short stacking energy: -474.367 Base-Backbone interact. energy: -1.116 local terms energy: -516.067909 where: bonds (distance) C4'-P energy: -108.368 bonds (distance) P-C4' energy: -90.657 flat angles C4'-P-C4' energy: -123.667 flat angles P-C4'-P energy: -58.132 tors. eta vs tors. theta energy: -135.244 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1437.821507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.821507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.381250 (E_RNA) where: Base-Base interactions energy: -929.375 where: short stacking energy: -394.378 Base-Backbone interact. energy: -3.320 local terms energy: -510.686591 where: bonds (distance) C4'-P energy: -105.532 bonds (distance) P-C4' energy: -114.812 flat angles C4'-P-C4' energy: -113.388 flat angles P-C4'-P energy: -82.479 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1255.127875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.127875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.927118 (E_RNA) where: Base-Base interactions energy: -826.625 where: short stacking energy: -356.035 Base-Backbone interact. energy: -0.226 local terms energy: -436.076692 where: bonds (distance) C4'-P energy: -88.943 bonds (distance) P-C4' energy: -103.400 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 7.799 (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: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2409.315450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.315450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.295464 (E_RNA) where: Base-Base interactions energy: -1615.316 where: short stacking energy: -701.511 Base-Backbone interact. energy: -5.891 local terms energy: -793.088308 where: bonds (distance) C4'-P energy: -138.994 bonds (distance) P-C4' energy: -138.785 flat angles C4'-P-C4' energy: -165.047 flat angles P-C4'-P energy: -114.774 tors. eta vs tors. theta energy: -235.488 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2347.724423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.724423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.383708 (E_RNA) where: Base-Base interactions energy: -1624.888 where: short stacking energy: -659.111 Base-Backbone interact. energy: -2.453 local terms energy: -730.042801 where: bonds (distance) C4'-P energy: -136.058 bonds (distance) P-C4' energy: -126.676 flat angles C4'-P-C4' energy: -152.082 flat angles P-C4'-P energy: -105.643 tors. eta vs tors. theta energy: -209.583 Dist. restrs. and SS energy: 9.659 (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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2227.779356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.779356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.591973 (E_RNA) where: Base-Base interactions energy: -1543.000 where: short stacking energy: -644.342 Base-Backbone interact. energy: -2.365 local terms energy: -686.226406 where: bonds (distance) C4'-P energy: -141.836 bonds (distance) P-C4' energy: -118.303 flat angles C4'-P-C4' energy: -144.273 flat angles P-C4'-P energy: -92.184 tors. eta vs tors. theta energy: -189.630 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2120.658131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.658131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.974468 (E_RNA) where: Base-Base interactions energy: -1464.360 where: short stacking energy: -621.032 Base-Backbone interact. energy: -1.919 local terms energy: -662.694910 where: bonds (distance) C4'-P energy: -111.622 bonds (distance) P-C4' energy: -133.008 flat angles C4'-P-C4' energy: -143.613 flat angles P-C4'-P energy: -101.379 tors. eta vs tors. theta energy: -173.073 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1905.710122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.710122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.856771 (E_RNA) where: Base-Base interactions energy: -1291.435 where: short stacking energy: -538.957 Base-Backbone interact. energy: -1.801 local terms energy: -623.620591 where: bonds (distance) C4'-P energy: -107.661 bonds (distance) P-C4' energy: -126.838 flat angles C4'-P-C4' energy: -142.153 flat angles P-C4'-P energy: -93.486 tors. eta vs tors. theta energy: -153.483 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1795.569349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.569349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.330909 (E_RNA) where: Base-Base interactions energy: -1184.983 where: short stacking energy: -513.970 Base-Backbone interact. energy: -1.759 local terms energy: -612.589456 where: bonds (distance) C4'-P energy: -100.272 bonds (distance) P-C4' energy: -140.693 flat angles C4'-P-C4' energy: -140.274 flat angles P-C4'-P energy: -84.344 tors. eta vs tors. theta energy: -147.006 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1557.695805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.679703 (E_RNA) where: Base-Base interactions energy: -982.600 where: short stacking energy: -446.542 Base-Backbone interact. energy: -3.211 local terms energy: -579.868502 where: bonds (distance) C4'-P energy: -114.685 bonds (distance) P-C4' energy: -110.108 flat angles C4'-P-C4' energy: -145.057 flat angles P-C4'-P energy: -73.527 tors. eta vs tors. theta energy: -136.491 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. 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: -1463.995224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.995224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.316243 (E_RNA) where: Base-Base interactions energy: -958.013 where: short stacking energy: -391.025 Base-Backbone interact. energy: 0.510 local terms energy: -528.813162 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -108.282 flat angles C4'-P-C4' energy: -125.054 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: -107.686 Dist. restrs. and SS energy: 22.321 (S_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: -1464.147975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.147975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.256201 (E_RNA) where: Base-Base interactions energy: -936.253 where: short stacking energy: -386.413 Base-Backbone interact. energy: 0.771 local terms energy: -530.774212 where: bonds (distance) C4'-P energy: -112.254 bonds (distance) P-C4' energy: -129.607 flat angles C4'-P-C4' energy: -120.765 flat angles P-C4'-P energy: -69.397 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1213.376715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.376715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.911972 (E_RNA) where: Base-Base interactions energy: -804.199 where: short stacking energy: -305.456 Base-Backbone interact. energy: 3.494 local terms energy: -429.207294 where: bonds (distance) C4'-P energy: -110.022 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -97.254 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2377.394150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.128768 (E_RNA) where: Base-Base interactions energy: -1599.208 where: short stacking energy: -687.757 Base-Backbone interact. energy: -5.179 local terms energy: -776.741739 where: bonds (distance) C4'-P energy: -131.353 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -167.159 flat angles P-C4'-P energy: -117.244 tors. eta vs tors. theta energy: -219.137 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2347.468705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.468705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.009870 (E_RNA) where: Base-Base interactions energy: -1620.200 where: short stacking energy: -705.010 Base-Backbone interact. energy: -5.776 local terms energy: -730.033356 where: bonds (distance) C4'-P energy: -140.869 bonds (distance) P-C4' energy: -125.906 flat angles C4'-P-C4' energy: -147.789 flat angles P-C4'-P energy: -99.686 tors. eta vs tors. theta energy: -215.782 Dist. restrs. and SS energy: 8.541 (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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2232.847364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.847364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.956887 (E_RNA) where: Base-Base interactions energy: -1507.922 where: short stacking energy: -628.649 Base-Backbone interact. energy: -1.210 local terms energy: -727.824647 where: bonds (distance) C4'-P energy: -143.486 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -160.034 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -186.554 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2112.998538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.998538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.665126 (E_RNA) where: Base-Base interactions energy: -1429.929 where: short stacking energy: -609.711 Base-Backbone interact. energy: -2.872 local terms energy: -688.863686 where: bonds (distance) C4'-P energy: -131.211 bonds (distance) P-C4' energy: -123.208 flat angles C4'-P-C4' energy: -153.194 flat angles P-C4'-P energy: -89.548 tors. eta vs tors. theta energy: -191.703 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1963.467641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.467641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.402506 (E_RNA) where: Base-Base interactions energy: -1335.900 where: short stacking energy: -540.698 Base-Backbone interact. energy: -4.192 local terms energy: -625.310177 where: bonds (distance) C4'-P energy: -108.837 bonds (distance) P-C4' energy: -124.357 flat angles C4'-P-C4' energy: -147.594 flat angles P-C4'-P energy: -84.197 tors. eta vs tors. theta energy: -160.326 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1827.364033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.364033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.809843 (E_RNA) where: Base-Base interactions energy: -1202.291 where: short stacking energy: -536.626 Base-Backbone interact. energy: -3.963 local terms energy: -625.555796 where: bonds (distance) C4'-P energy: -104.935 bonds (distance) P-C4' energy: -140.049 flat angles C4'-P-C4' energy: -139.485 flat angles P-C4'-P energy: -83.726 tors. eta vs tors. theta energy: -157.361 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1609.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.761580 (E_RNA) where: Base-Base interactions energy: -1074.149 where: short stacking energy: -441.626 Base-Backbone interact. energy: -2.053 local terms energy: -539.559515 where: bonds (distance) C4'-P energy: -124.553 bonds (distance) P-C4' energy: -122.737 flat angles C4'-P-C4' energy: -109.494 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1498.486020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.667248 (E_RNA) where: Base-Base interactions energy: -996.244 where: short stacking energy: -427.070 Base-Backbone interact. energy: -2.210 local terms energy: -504.213547 where: bonds (distance) C4'-P energy: -105.130 bonds (distance) P-C4' energy: -114.320 flat angles C4'-P-C4' energy: -116.657 flat angles P-C4'-P energy: -64.896 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: 4.181 (S_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: 425 Temperature: 1.300000 Total energy: -1357.479943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.479943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.558824 (E_RNA) where: Base-Base interactions energy: -866.667 where: short stacking energy: -377.936 Base-Backbone interact. energy: -2.181 local terms energy: -497.710631 where: bonds (distance) C4'-P energy: -110.357 bonds (distance) P-C4' energy: -113.033 flat angles C4'-P-C4' energy: -114.177 flat angles P-C4'-P energy: -77.334 tors. eta vs tors. theta energy: -82.809 Dist. restrs. and SS energy: 9.079 (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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1206.960209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.960209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.628055 (E_RNA) where: Base-Base interactions energy: -782.460 where: short stacking energy: -310.615 Base-Backbone interact. energy: -0.316 local terms energy: -436.851887 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -98.015 flat angles C4'-P-C4' energy: -114.832 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 12.668 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2432.287531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.287531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.377294 (E_RNA) where: Base-Base interactions energy: -1639.237 where: short stacking energy: -710.064 Base-Backbone interact. energy: 2.944 local terms energy: -800.085058 where: bonds (distance) C4'-P energy: -144.626 bonds (distance) P-C4' energy: -151.784 flat angles C4'-P-C4' energy: -160.531 flat angles P-C4'-P energy: -110.059 tors. eta vs tors. theta energy: -233.084 Dist. restrs. and SS energy: 4.090 (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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2350.826840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.826840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.375538 (E_RNA) where: Base-Base interactions energy: -1621.880 where: short stacking energy: -690.374 Base-Backbone interact. energy: -6.429 local terms energy: -731.066600 where: bonds (distance) C4'-P energy: -137.867 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -146.725 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -212.938 Dist. restrs. and SS energy: 8.549 (S_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: 426 Temperature: 1.000000 Total energy: -2201.853877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.853877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.416209 (E_RNA) where: Base-Base interactions energy: -1542.385 where: short stacking energy: -627.414 Base-Backbone interact. energy: -2.416 local terms energy: -661.614899 where: bonds (distance) C4'-P energy: -122.034 bonds (distance) P-C4' energy: -131.711 flat angles C4'-P-C4' energy: -147.144 flat angles P-C4'-P energy: -76.248 tors. eta vs tors. theta energy: -184.477 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2163.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.773082 (E_RNA) where: Base-Base interactions energy: -1468.824 where: short stacking energy: -638.144 Base-Backbone interact. energy: -0.521 local terms energy: -707.428034 where: bonds (distance) C4'-P energy: -140.342 bonds (distance) P-C4' energy: -143.856 flat angles C4'-P-C4' energy: -142.541 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -196.893 Dist. restrs. and SS energy: 12.971 (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: 426 Temperature: 1.100000 Total energy: -1963.645268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.645268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.472298 (E_RNA) where: Base-Base interactions energy: -1343.996 where: short stacking energy: -559.750 Base-Backbone interact. energy: -3.822 local terms energy: -619.654573 where: bonds (distance) C4'-P energy: -107.672 bonds (distance) P-C4' energy: -119.261 flat angles C4'-P-C4' energy: -144.552 flat angles P-C4'-P energy: -101.015 tors. eta vs tors. theta energy: -147.155 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1787.603279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.613655 (E_RNA) where: Base-Base interactions energy: -1186.345 where: short stacking energy: -513.865 Base-Backbone interact. energy: -0.801 local terms energy: -605.467358 where: bonds (distance) C4'-P energy: -118.840 bonds (distance) P-C4' energy: -109.722 flat angles C4'-P-C4' energy: -138.050 flat angles P-C4'-P energy: -87.529 tors. eta vs tors. theta energy: -151.326 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1608.643941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.643941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.117821 (E_RNA) where: Base-Base interactions energy: -1028.305 where: short stacking energy: -455.946 Base-Backbone interact. energy: -2.485 local terms energy: -584.327072 where: bonds (distance) C4'-P energy: -128.807 bonds (distance) P-C4' energy: -141.158 flat angles C4'-P-C4' energy: -123.542 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -111.541 Dist. restrs. and SS energy: 6.474 (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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1473.536272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.536272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.208679 (E_RNA) where: Base-Base interactions energy: -959.783 where: short stacking energy: -416.733 Base-Backbone interact. energy: 0.562 local terms energy: -516.987749 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -119.736 flat angles C4'-P-C4' energy: -128.132 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -104.143 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1330.751255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.751255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.843827 (E_RNA) where: Base-Base interactions energy: -848.571 where: short stacking energy: -374.033 Base-Backbone interact. energy: -0.472 local terms energy: -489.800388 where: bonds (distance) C4'-P energy: -104.646 bonds (distance) P-C4' energy: -96.657 flat angles C4'-P-C4' energy: -135.448 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1187.223320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.223320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.593324 (E_RNA) where: Base-Base interactions energy: -745.732 where: short stacking energy: -331.380 Base-Backbone interact. energy: -2.810 local terms energy: -467.051035 where: bonds (distance) C4'-P energy: -108.125 bonds (distance) P-C4' energy: -122.254 flat angles C4'-P-C4' energy: -106.542 flat angles P-C4'-P energy: -68.701 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 28.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2431.740018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.740018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.597090 (E_RNA) where: Base-Base interactions energy: -1638.429 where: short stacking energy: -719.238 Base-Backbone interact. energy: -2.332 local terms energy: -795.835961 where: bonds (distance) C4'-P energy: -144.235 bonds (distance) P-C4' energy: -146.315 flat angles C4'-P-C4' energy: -159.293 flat angles P-C4'-P energy: -110.848 tors. eta vs tors. theta energy: -235.145 Dist. restrs. and SS energy: 4.857 (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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2342.497424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.497424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.372680 (E_RNA) where: Base-Base interactions energy: -1610.498 where: short stacking energy: -683.714 Base-Backbone interact. energy: -2.025 local terms energy: -737.849944 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -139.470 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -109.639 tors. eta vs tors. theta energy: -214.643 Dist. restrs. and SS energy: 7.875 (S_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: 427 Temperature: 1.000000 Total energy: -2226.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.220417 (E_RNA) where: Base-Base interactions energy: -1521.567 where: short stacking energy: -633.461 Base-Backbone interact. energy: -0.935 local terms energy: -709.718888 where: bonds (distance) C4'-P energy: -137.806 bonds (distance) P-C4' energy: -142.755 flat angles C4'-P-C4' energy: -157.173 flat angles P-C4'-P energy: -96.429 tors. eta vs tors. theta energy: -175.556 Dist. restrs. and SS energy: 5.306 (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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2140.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.169957 (E_RNA) where: Base-Base interactions energy: -1455.217 where: short stacking energy: -619.785 Base-Backbone interact. energy: -3.915 local terms energy: -686.037435 where: bonds (distance) C4'-P energy: -111.792 bonds (distance) P-C4' energy: -128.899 flat angles C4'-P-C4' energy: -152.318 flat angles P-C4'-P energy: -103.815 tors. eta vs tors. theta energy: -189.212 Dist. restrs. and SS energy: 5.059 (S_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: -1897.638562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.638562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.535258 (E_RNA) where: Base-Base interactions energy: -1269.691 where: short stacking energy: -544.872 Base-Backbone interact. energy: -1.352 local terms energy: -630.492283 where: bonds (distance) C4'-P energy: -129.023 bonds (distance) P-C4' energy: -136.680 flat angles C4'-P-C4' energy: -135.202 flat angles P-C4'-P energy: -82.085 tors. eta vs tors. theta energy: -147.502 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1872.638570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.638570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.059191 (E_RNA) where: Base-Base interactions energy: -1262.318 where: short stacking energy: -530.232 Base-Backbone interact. energy: 4.370 local terms energy: -620.110685 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -115.773 flat angles C4'-P-C4' energy: -141.993 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: -159.136 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1579.201606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.201606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.751910 (E_RNA) where: Base-Base interactions energy: -1053.942 where: short stacking energy: -445.459 Base-Backbone interact. energy: -3.106 local terms energy: -527.703938 where: bonds (distance) C4'-P energy: -104.405 bonds (distance) P-C4' energy: -121.610 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -78.668 tors. eta vs tors. theta energy: -103.488 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1481.826435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.982898 (E_RNA) where: Base-Base interactions energy: -966.454 where: short stacking energy: -385.395 Base-Backbone interact. energy: 0.283 local terms energy: -518.811654 where: bonds (distance) C4'-P energy: -96.681 bonds (distance) P-C4' energy: -129.789 flat angles C4'-P-C4' energy: -115.104 flat angles P-C4'-P energy: -82.831 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1379.384860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.384860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.706435 (E_RNA) where: Base-Base interactions energy: -908.954 where: short stacking energy: -367.778 Base-Backbone interact. energy: -1.088 local terms energy: -478.663853 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -110.567 flat angles C4'-P-C4' energy: -103.483 flat angles P-C4'-P energy: -87.428 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1227.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.143593 (E_RNA) where: Base-Base interactions energy: -794.975 where: short stacking energy: -324.055 Base-Backbone interact. energy: -2.096 local terms energy: -448.072860 where: bonds (distance) C4'-P energy: -117.708 bonds (distance) P-C4' energy: -109.494 flat angles C4'-P-C4' energy: -103.659 flat angles P-C4'-P energy: -64.372 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2409.195701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.195701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.464819 (E_RNA) where: Base-Base interactions energy: -1641.263 where: short stacking energy: -717.655 Base-Backbone interact. energy: -2.835 local terms energy: -768.367082 where: bonds (distance) C4'-P energy: -125.413 bonds (distance) P-C4' energy: -153.275 flat angles C4'-P-C4' energy: -154.630 flat angles P-C4'-P energy: -109.392 tors. eta vs tors. theta energy: -225.657 Dist. restrs. and SS energy: 3.269 (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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2334.848708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.848708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.265527 (E_RNA) where: Base-Base interactions energy: -1581.051 where: short stacking energy: -683.968 Base-Backbone interact. energy: -5.526 local terms energy: -755.688992 where: bonds (distance) C4'-P energy: -130.593 bonds (distance) P-C4' energy: -139.522 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -106.681 tors. eta vs tors. theta energy: -217.400 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2262.200253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.200253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.615672 (E_RNA) where: Base-Base interactions energy: -1572.174 where: short stacking energy: -646.383 Base-Backbone interact. energy: -1.801 local terms energy: -692.640881 where: bonds (distance) C4'-P energy: -130.425 bonds (distance) P-C4' energy: -131.202 flat angles C4'-P-C4' energy: -142.058 flat angles P-C4'-P energy: -102.259 tors. eta vs tors. theta energy: -186.697 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2130.462227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.462227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.622230 (E_RNA) where: Base-Base interactions energy: -1480.030 where: short stacking energy: -608.865 Base-Backbone interact. energy: 0.268 local terms energy: -659.860250 where: bonds (distance) C4'-P energy: -132.426 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -136.091 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -187.463 Dist. restrs. and SS energy: 9.160 (S_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: -1906.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.582682 (E_RNA) where: Base-Base interactions energy: -1290.930 where: short stacking energy: -557.270 Base-Backbone interact. energy: -1.573 local terms energy: -619.080122 where: bonds (distance) C4'-P energy: -115.906 bonds (distance) P-C4' energy: -115.244 flat angles C4'-P-C4' energy: -150.379 flat angles P-C4'-P energy: -72.913 tors. eta vs tors. theta energy: -164.638 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1785.231405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.231405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.769524 (E_RNA) where: Base-Base interactions energy: -1213.246 where: short stacking energy: -486.733 Base-Backbone interact. energy: -0.305 local terms energy: -578.219395 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -134.024 flat angles C4'-P-C4' energy: -131.293 flat angles P-C4'-P energy: -91.338 tors. eta vs tors. theta energy: -126.616 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1591.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.195565 (E_RNA) where: Base-Base interactions energy: -1063.833 where: short stacking energy: -459.283 Base-Backbone interact. energy: -1.460 local terms energy: -534.902159 where: bonds (distance) C4'-P energy: -100.118 bonds (distance) P-C4' energy: -116.276 flat angles C4'-P-C4' energy: -136.500 flat angles P-C4'-P energy: -78.926 tors. eta vs tors. theta energy: -103.081 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1491.110353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.110353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.189996 (E_RNA) where: Base-Base interactions energy: -953.291 where: short stacking energy: -418.590 Base-Backbone interact. energy: -0.757 local terms energy: -540.141581 where: bonds (distance) C4'-P energy: -121.315 bonds (distance) P-C4' energy: -118.497 flat angles C4'-P-C4' energy: -122.181 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -92.812 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1343.016111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.016111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.454127 (E_RNA) where: Base-Base interactions energy: -875.278 where: short stacking energy: -376.700 Base-Backbone interact. energy: -3.607 local terms energy: -475.568484 where: bonds (distance) C4'-P energy: -115.934 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -109.054 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -83.026 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1349.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.796498 (E_RNA) where: Base-Base interactions energy: -886.793 where: short stacking energy: -351.179 Base-Backbone interact. energy: 1.924 local terms energy: -468.927295 where: bonds (distance) C4'-P energy: -93.044 bonds (distance) P-C4' energy: -122.527 flat angles C4'-P-C4' energy: -106.975 flat angles P-C4'-P energy: -74.837 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2417.474725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.474725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.574378 (E_RNA) where: Base-Base interactions energy: -1663.989 where: short stacking energy: -711.285 Base-Backbone interact. energy: 5.051 local terms energy: -762.636640 where: bonds (distance) C4'-P energy: -120.064 bonds (distance) P-C4' energy: -148.347 flat angles C4'-P-C4' energy: -161.854 flat angles P-C4'-P energy: -103.821 tors. eta vs tors. theta energy: -228.551 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2273.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.920887 (E_RNA) where: Base-Base interactions energy: -1573.216 where: short stacking energy: -648.217 Base-Backbone interact. energy: -3.514 local terms energy: -702.191665 where: bonds (distance) C4'-P energy: -133.158 bonds (distance) P-C4' energy: -136.346 flat angles C4'-P-C4' energy: -160.545 flat angles P-C4'-P energy: -86.432 tors. eta vs tors. theta energy: -185.710 Dist. restrs. and SS energy: 5.157 (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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2278.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.616855 (E_RNA) where: Base-Base interactions energy: -1582.128 where: short stacking energy: -680.863 Base-Backbone interact. energy: -1.716 local terms energy: -704.772948 where: bonds (distance) C4'-P energy: -128.282 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -151.984 flat angles P-C4'-P energy: -93.591 tors. eta vs tors. theta energy: -214.436 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2160.216605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.216605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.326383 (E_RNA) where: Base-Base interactions energy: -1494.585 where: short stacking energy: -632.258 Base-Backbone interact. energy: -2.606 local terms energy: -668.135175 where: bonds (distance) C4'-P energy: -121.502 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -138.986 flat angles P-C4'-P energy: -85.521 tors. eta vs tors. theta energy: -192.731 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1933.883545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.883545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.556990 (E_RNA) where: Base-Base interactions energy: -1305.807 where: short stacking energy: -551.104 Base-Backbone interact. energy: -2.683 local terms energy: -633.066646 where: bonds (distance) C4'-P energy: -118.376 bonds (distance) P-C4' energy: -126.093 flat angles C4'-P-C4' energy: -149.547 flat angles P-C4'-P energy: -82.456 tors. eta vs tors. theta energy: -156.594 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1848.737258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.737258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.541086 (E_RNA) where: Base-Base interactions energy: -1248.691 where: short stacking energy: -553.750 Base-Backbone interact. energy: 8.548 local terms energy: -612.397796 where: bonds (distance) C4'-P energy: -104.343 bonds (distance) P-C4' energy: -116.652 flat angles C4'-P-C4' energy: -143.971 flat angles P-C4'-P energy: -79.847 tors. eta vs tors. theta energy: -167.585 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1579.939390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.939390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.100229 (E_RNA) where: Base-Base interactions energy: -1030.759 where: short stacking energy: -435.461 Base-Backbone interact. energy: -6.529 local terms energy: -552.812687 where: bonds (distance) C4'-P energy: -102.148 bonds (distance) P-C4' energy: -125.820 flat angles C4'-P-C4' energy: -132.524 flat angles P-C4'-P energy: -76.147 tors. eta vs tors. theta energy: -116.174 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1473.591588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.591588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.474252 (E_RNA) where: Base-Base interactions energy: -955.372 where: short stacking energy: -421.048 Base-Backbone interact. energy: -3.925 local terms energy: -516.177399 where: bonds (distance) C4'-P energy: -108.238 bonds (distance) P-C4' energy: -129.648 flat angles C4'-P-C4' energy: -114.087 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -95.009 Dist. restrs. and SS energy: 1.883 (S_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: 429 Temperature: 1.300000 Total energy: -1345.999260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.999260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.445478 (E_RNA) where: Base-Base interactions energy: -851.743 where: short stacking energy: -363.370 Base-Backbone interact. energy: -2.813 local terms energy: -499.889709 where: bonds (distance) C4'-P energy: -102.682 bonds (distance) P-C4' energy: -130.748 flat angles C4'-P-C4' energy: -115.643 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 8.446 (S_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: 429 Temperature: 1.350000 Total energy: -1312.028660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.028660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.975610 (E_RNA) where: Base-Base interactions energy: -841.898 where: short stacking energy: -330.164 Base-Backbone interact. energy: 1.653 local terms energy: -482.730297 where: bonds (distance) C4'-P energy: -94.634 bonds (distance) P-C4' energy: -121.601 flat angles C4'-P-C4' energy: -114.658 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -85.638 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2417.710802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.710802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.626999 (E_RNA) where: Base-Base interactions energy: -1651.732 where: short stacking energy: -715.863 Base-Backbone interact. energy: 2.010 local terms energy: -771.905404 where: bonds (distance) C4'-P energy: -144.171 bonds (distance) P-C4' energy: -132.260 flat angles C4'-P-C4' energy: -152.624 flat angles P-C4'-P energy: -113.711 tors. eta vs tors. theta energy: -229.139 Dist. restrs. and SS energy: 3.916 (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: 430 Temperature: 0.950000 Total energy: -2304.784935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.784935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.314459 (E_RNA) where: Base-Base interactions energy: -1587.785 where: short stacking energy: -660.490 Base-Backbone interact. energy: -0.897 local terms energy: -720.631932 where: bonds (distance) C4'-P energy: -134.973 bonds (distance) P-C4' energy: -137.850 flat angles C4'-P-C4' energy: -158.053 flat angles P-C4'-P energy: -99.952 tors. eta vs tors. theta energy: -189.803 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2285.227704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.227704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.641915 (E_RNA) where: Base-Base interactions energy: -1572.961 where: short stacking energy: -674.105 Base-Backbone interact. energy: -0.480 local terms energy: -722.200939 where: bonds (distance) C4'-P energy: -134.130 bonds (distance) P-C4' energy: -123.175 flat angles C4'-P-C4' energy: -158.241 flat angles P-C4'-P energy: -92.221 tors. eta vs tors. theta energy: -214.434 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2168.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.887184 (E_RNA) where: Base-Base interactions energy: -1493.052 where: short stacking energy: -625.348 Base-Backbone interact. energy: -4.081 local terms energy: -677.754794 where: bonds (distance) C4'-P energy: -124.450 bonds (distance) P-C4' energy: -111.407 flat angles C4'-P-C4' energy: -141.082 flat angles P-C4'-P energy: -108.999 tors. eta vs tors. theta energy: -191.816 Dist. restrs. and SS energy: 6.594 (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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1964.168278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.795066 (E_RNA) where: Base-Base interactions energy: -1340.111 where: short stacking energy: -557.636 Base-Backbone interact. energy: -0.714 local terms energy: -630.969683 where: bonds (distance) C4'-P energy: -132.258 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -150.325 flat angles P-C4'-P energy: -80.622 tors. eta vs tors. theta energy: -153.840 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1849.527660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.527660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.490275 (E_RNA) where: Base-Base interactions energy: -1214.623 where: short stacking energy: -518.347 Base-Backbone interact. energy: -1.173 local terms energy: -636.694725 where: bonds (distance) C4'-P energy: -125.355 bonds (distance) P-C4' energy: -128.705 flat angles C4'-P-C4' energy: -138.063 flat angles P-C4'-P energy: -98.666 tors. eta vs tors. theta energy: -145.906 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1528.717247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.717247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.686902 (E_RNA) where: Base-Base interactions energy: -976.086 where: short stacking energy: -424.148 Base-Backbone interact. energy: 0.674 local terms energy: -567.275494 where: bonds (distance) C4'-P energy: -123.173 bonds (distance) P-C4' energy: -107.825 flat angles C4'-P-C4' energy: -117.166 flat angles P-C4'-P energy: -101.283 tors. eta vs tors. theta energy: -117.829 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1454.569226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.569226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.847341 (E_RNA) where: Base-Base interactions energy: -948.692 where: short stacking energy: -417.329 Base-Backbone interact. energy: -1.816 local terms energy: -510.339321 where: bonds (distance) C4'-P energy: -116.305 bonds (distance) P-C4' energy: -113.034 flat angles C4'-P-C4' energy: -94.507 flat angles P-C4'-P energy: -69.980 tors. eta vs tors. theta energy: -116.512 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1381.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.158924 (E_RNA) where: Base-Base interactions energy: -867.142 where: short stacking energy: -369.369 Base-Backbone interact. energy: 0.268 local terms energy: -522.284549 where: bonds (distance) C4'-P energy: -125.142 bonds (distance) P-C4' energy: -119.843 flat angles C4'-P-C4' energy: -122.721 flat angles P-C4'-P energy: -62.677 tors. eta vs tors. theta energy: -91.902 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1318.601760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.601760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.316683 (E_RNA) where: Base-Base interactions energy: -851.734 where: short stacking energy: -349.122 Base-Backbone interact. energy: 2.979 local terms energy: -484.561705 where: bonds (distance) C4'-P energy: -98.592 bonds (distance) P-C4' energy: -113.059 flat angles C4'-P-C4' energy: -118.948 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -89.741 Dist. restrs. and SS energy: 14.715 (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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2418.339613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.339613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.191831 (E_RNA) where: Base-Base interactions energy: -1647.556 where: short stacking energy: -720.770 Base-Backbone interact. energy: -2.371 local terms energy: -772.264724 where: bonds (distance) C4'-P energy: -136.215 bonds (distance) P-C4' energy: -144.662 flat angles C4'-P-C4' energy: -153.115 flat angles P-C4'-P energy: -108.921 tors. eta vs tors. theta energy: -229.351 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2349.043443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.043443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.322696 (E_RNA) where: Base-Base interactions energy: -1632.046 where: short stacking energy: -711.096 Base-Backbone interact. energy: -3.150 local terms energy: -725.126364 where: bonds (distance) C4'-P energy: -130.909 bonds (distance) P-C4' energy: -145.642 flat angles C4'-P-C4' energy: -144.492 flat angles P-C4'-P energy: -86.949 tors. eta vs tors. theta energy: -217.135 Dist. restrs. and SS energy: 11.279 (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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2218.194772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.194772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.775449 (E_RNA) where: Base-Base interactions energy: -1534.634 where: short stacking energy: -605.429 Base-Backbone interact. energy: -1.990 local terms energy: -685.151617 where: bonds (distance) C4'-P energy: -126.828 bonds (distance) P-C4' energy: -143.623 flat angles C4'-P-C4' energy: -140.983 flat angles P-C4'-P energy: -88.076 tors. eta vs tors. theta energy: -185.641 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2161.020443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.020443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.944238 (E_RNA) where: Base-Base interactions energy: -1487.428 where: short stacking energy: -614.988 Base-Backbone interact. energy: 4.100 local terms energy: -683.615478 where: bonds (distance) C4'-P energy: -112.675 bonds (distance) P-C4' energy: -127.760 flat angles C4'-P-C4' energy: -148.124 flat angles P-C4'-P energy: -100.114 tors. eta vs tors. theta energy: -194.942 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1984.558088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.558088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.924923 (E_RNA) where: Base-Base interactions energy: -1346.614 where: short stacking energy: -570.361 Base-Backbone interact. energy: 0.482 local terms energy: -649.793381 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -133.851 flat angles P-C4'-P energy: -91.863 tors. eta vs tors. theta energy: -158.262 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1860.228772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.228772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.317834 (E_RNA) where: Base-Base interactions energy: -1245.953 where: short stacking energy: -543.234 Base-Backbone interact. energy: 0.514 local terms energy: -620.878211 where: bonds (distance) C4'-P energy: -131.930 bonds (distance) P-C4' energy: -114.485 flat angles C4'-P-C4' energy: -136.628 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -140.412 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1543.949726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.949726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.630643 (E_RNA) where: Base-Base interactions energy: -1006.631 where: short stacking energy: -436.905 Base-Backbone interact. energy: -0.924 local terms energy: -547.075312 where: bonds (distance) C4'-P energy: -129.426 bonds (distance) P-C4' energy: -107.811 flat angles C4'-P-C4' energy: -124.110 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -100.196 Dist. restrs. and SS energy: 10.681 (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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1510.476140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.476140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.076278 (E_RNA) where: Base-Base interactions energy: -1004.803 where: short stacking energy: -448.188 Base-Backbone interact. energy: -1.594 local terms energy: -511.679144 where: bonds (distance) C4'-P energy: -99.926 bonds (distance) P-C4' energy: -111.006 flat angles C4'-P-C4' energy: -127.328 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -108.828 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1398.336179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.336179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.086018 (E_RNA) where: Base-Base interactions energy: -892.347 where: short stacking energy: -364.531 Base-Backbone interact. energy: -2.878 local terms energy: -515.861645 where: bonds (distance) C4'-P energy: -114.372 bonds (distance) P-C4' energy: -111.245 flat angles C4'-P-C4' energy: -131.354 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -89.219 Dist. restrs. and SS energy: 12.750 (S_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: 431 Temperature: 1.350000 Total energy: -1323.000138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.000138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.241288 (E_RNA) where: Base-Base interactions energy: -841.250 where: short stacking energy: -343.354 Base-Backbone interact. energy: 8.110 local terms energy: -496.101677 where: bonds (distance) C4'-P energy: -104.091 bonds (distance) P-C4' energy: -122.456 flat angles C4'-P-C4' energy: -121.594 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: 6.241 (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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2420.650851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.650851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.353432 (E_RNA) where: Base-Base interactions energy: -1663.949 where: short stacking energy: -690.195 Base-Backbone interact. energy: -3.467 local terms energy: -756.936896 where: bonds (distance) C4'-P energy: -132.940 bonds (distance) P-C4' energy: -139.328 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -105.507 tors. eta vs tors. theta energy: -228.184 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2318.896560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.896560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.346532 (E_RNA) where: Base-Base interactions energy: -1593.876 where: short stacking energy: -671.905 Base-Backbone interact. energy: -3.986 local terms energy: -732.484629 where: bonds (distance) C4'-P energy: -133.814 bonds (distance) P-C4' energy: -130.136 flat angles C4'-P-C4' energy: -157.700 flat angles P-C4'-P energy: -97.366 tors. eta vs tors. theta energy: -213.469 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2195.310286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.890561 (E_RNA) where: Base-Base interactions energy: -1516.734 where: short stacking energy: -615.228 Base-Backbone interact. energy: 1.333 local terms energy: -685.489088 where: bonds (distance) C4'-P energy: -128.507 bonds (distance) P-C4' energy: -126.176 flat angles C4'-P-C4' energy: -147.603 flat angles P-C4'-P energy: -100.840 tors. eta vs tors. theta energy: -182.362 Dist. restrs. and SS energy: 5.580 (S_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: 432 Temperature: 1.050000 Total energy: -2177.656942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.656942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.139612 (E_RNA) where: Base-Base interactions energy: -1488.527 where: short stacking energy: -633.820 Base-Backbone interact. energy: -1.137 local terms energy: -694.475338 where: bonds (distance) C4'-P energy: -107.147 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -167.040 flat angles P-C4'-P energy: -99.482 tors. eta vs tors. theta energy: -192.012 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1945.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.129511 (E_RNA) where: Base-Base interactions energy: -1345.929 where: short stacking energy: -558.878 Base-Backbone interact. energy: -0.741 local terms energy: -605.460067 where: bonds (distance) C4'-P energy: -102.779 bonds (distance) P-C4' energy: -127.713 flat angles C4'-P-C4' energy: -134.099 flat angles P-C4'-P energy: -72.696 tors. eta vs tors. theta energy: -168.173 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1925.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.057469 (E_RNA) where: Base-Base interactions energy: -1298.988 where: short stacking energy: -547.139 Base-Backbone interact. energy: 0.816 local terms energy: -631.885367 where: bonds (distance) C4'-P energy: -95.741 bonds (distance) P-C4' energy: -138.207 flat angles C4'-P-C4' energy: -143.963 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -167.526 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1608.293373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.293373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.508605 (E_RNA) where: Base-Base interactions energy: -1032.013 where: short stacking energy: -472.851 Base-Backbone interact. energy: 0.536 local terms energy: -588.031811 where: bonds (distance) C4'-P energy: -113.457 bonds (distance) P-C4' energy: -119.349 flat angles C4'-P-C4' energy: -143.334 flat angles P-C4'-P energy: -78.945 tors. eta vs tors. theta energy: -132.947 Dist. restrs. and SS energy: 11.215 (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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1541.758197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.758197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.924691 (E_RNA) where: Base-Base interactions energy: -1016.570 where: short stacking energy: -433.350 Base-Backbone interact. energy: -2.534 local terms energy: -531.820585 where: bonds (distance) C4'-P energy: -119.125 bonds (distance) P-C4' energy: -125.267 flat angles C4'-P-C4' energy: -125.867 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -96.637 Dist. restrs. and SS energy: 9.166 (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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1412.514298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.514298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.861188 (E_RNA) where: Base-Base interactions energy: -940.228 where: short stacking energy: -392.567 Base-Backbone interact. energy: 1.836 local terms energy: -484.469743 where: bonds (distance) C4'-P energy: -110.239 bonds (distance) P-C4' energy: -86.555 flat angles C4'-P-C4' energy: -114.273 flat angles P-C4'-P energy: -78.677 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1303.754642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.754642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.126335 (E_RNA) where: Base-Base interactions energy: -869.558 where: short stacking energy: -360.011 Base-Backbone interact. energy: 5.918 local terms energy: -452.486841 where: bonds (distance) C4'-P energy: -100.422 bonds (distance) P-C4' energy: -107.041 flat angles C4'-P-C4' energy: -104.625 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 12.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2403.104521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.104521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.663807 (E_RNA) where: Base-Base interactions energy: -1651.669 where: short stacking energy: -718.021 Base-Backbone interact. energy: -2.717 local terms energy: -752.277534 where: bonds (distance) C4'-P energy: -140.854 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -154.180 flat angles P-C4'-P energy: -104.114 tors. eta vs tors. theta energy: -222.660 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2320.567605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.567605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.355539 (E_RNA) where: Base-Base interactions energy: -1586.263 where: short stacking energy: -669.474 Base-Backbone interact. energy: -3.476 local terms energy: -744.616557 where: bonds (distance) C4'-P energy: -134.887 bonds (distance) P-C4' energy: -135.172 flat angles C4'-P-C4' energy: -149.274 flat angles P-C4'-P energy: -109.688 tors. eta vs tors. theta energy: -215.595 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2218.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.999227 (E_RNA) where: Base-Base interactions energy: -1542.759 where: short stacking energy: -645.527 Base-Backbone interact. energy: -0.790 local terms energy: -679.450692 where: bonds (distance) C4'-P energy: -120.957 bonds (distance) P-C4' energy: -123.754 flat angles C4'-P-C4' energy: -147.482 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -188.750 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2130.212353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.212353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.227571 (E_RNA) where: Base-Base interactions energy: -1453.078 where: short stacking energy: -613.754 Base-Backbone interact. energy: -0.576 local terms energy: -683.573095 where: bonds (distance) C4'-P energy: -122.389 bonds (distance) P-C4' energy: -123.474 flat angles C4'-P-C4' energy: -153.437 flat angles P-C4'-P energy: -94.089 tors. eta vs tors. theta energy: -190.184 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1948.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.147691 (E_RNA) where: Base-Base interactions energy: -1307.149 where: short stacking energy: -550.526 Base-Backbone interact. energy: -2.293 local terms energy: -644.705075 where: bonds (distance) C4'-P energy: -131.783 bonds (distance) P-C4' energy: -127.218 flat angles C4'-P-C4' energy: -151.806 flat angles P-C4'-P energy: -79.091 tors. eta vs tors. theta energy: -154.806 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1839.430223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.430223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.395069 (E_RNA) where: Base-Base interactions energy: -1203.394 where: short stacking energy: -520.950 Base-Backbone interact. energy: -1.461 local terms energy: -639.540138 where: bonds (distance) C4'-P energy: -119.436 bonds (distance) P-C4' energy: -143.517 flat angles C4'-P-C4' energy: -148.343 flat angles P-C4'-P energy: -84.776 tors. eta vs tors. theta energy: -143.469 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1599.135013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.135013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.868114 (E_RNA) where: Base-Base interactions energy: -1042.753 where: short stacking energy: -464.474 Base-Backbone interact. energy: 2.610 local terms energy: -567.724763 where: bonds (distance) C4'-P energy: -129.240 bonds (distance) P-C4' energy: -106.347 flat angles C4'-P-C4' energy: -120.966 flat angles P-C4'-P energy: -87.593 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 8.733 (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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1512.263823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.263823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.672900 (E_RNA) where: Base-Base interactions energy: -1016.048 where: short stacking energy: -436.405 Base-Backbone interact. energy: 0.117 local terms energy: -507.741364 where: bonds (distance) C4'-P energy: -109.902 bonds (distance) P-C4' energy: -118.007 flat angles C4'-P-C4' energy: -114.532 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 11.409 (S_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: 433 Temperature: 1.300000 Total energy: -1446.527161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.527161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.832834 (E_RNA) where: Base-Base interactions energy: -933.244 where: short stacking energy: -398.321 Base-Backbone interact. energy: -0.227 local terms energy: -522.362636 where: bonds (distance) C4'-P energy: -127.396 bonds (distance) P-C4' energy: -114.877 flat angles C4'-P-C4' energy: -105.929 flat angles P-C4'-P energy: -82.659 tors. eta vs tors. theta energy: -91.502 Dist. restrs. and SS energy: 9.306 (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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1335.293771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.293771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.342233 (E_RNA) where: Base-Base interactions energy: -847.685 where: short stacking energy: -356.806 Base-Backbone interact. energy: 0.561 local terms energy: -495.217650 where: bonds (distance) C4'-P energy: -120.340 bonds (distance) P-C4' energy: -133.636 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -77.570 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 7.048 (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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2412.019703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.019703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.250030 (E_RNA) where: Base-Base interactions energy: -1645.252 where: short stacking energy: -694.892 Base-Backbone interact. energy: -0.648 local terms energy: -770.349237 where: bonds (distance) C4'-P energy: -143.486 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -162.569 flat angles P-C4'-P energy: -108.947 tors. eta vs tors. theta energy: -218.983 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2307.993078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.993078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.782648 (E_RNA) where: Base-Base interactions energy: -1582.089 where: short stacking energy: -657.641 Base-Backbone interact. energy: -6.547 local terms energy: -730.147140 where: bonds (distance) C4'-P energy: -139.954 bonds (distance) P-C4' energy: -131.518 flat angles C4'-P-C4' energy: -156.224 flat angles P-C4'-P energy: -105.528 tors. eta vs tors. theta energy: -196.923 Dist. restrs. and SS energy: 10.790 (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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2213.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.609161 (E_RNA) where: Base-Base interactions energy: -1532.807 where: short stacking energy: -619.279 Base-Backbone interact. energy: -6.191 local terms energy: -678.611235 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -105.893 flat angles C4'-P-C4' energy: -150.861 flat angles P-C4'-P energy: -98.045 tors. eta vs tors. theta energy: -186.926 Dist. restrs. and SS energy: 4.272 (S_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: 434 Temperature: 1.050000 Total energy: -2135.730411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.730411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.350411 (E_RNA) where: Base-Base interactions energy: -1461.326 where: short stacking energy: -608.739 Base-Backbone interact. energy: -3.474 local terms energy: -677.551163 where: bonds (distance) C4'-P energy: -127.280 bonds (distance) P-C4' energy: -122.361 flat angles C4'-P-C4' energy: -143.809 flat angles P-C4'-P energy: -99.875 tors. eta vs tors. theta energy: -184.228 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1968.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.643025 (E_RNA) where: Base-Base interactions energy: -1320.996 where: short stacking energy: -596.665 Base-Backbone interact. energy: -0.531 local terms energy: -653.116095 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -119.663 flat angles C4'-P-C4' energy: -148.485 flat angles P-C4'-P energy: -90.296 tors. eta vs tors. theta energy: -182.499 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1828.713651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.130934 (E_RNA) where: Base-Base interactions energy: -1234.520 where: short stacking energy: -531.405 Base-Backbone interact. energy: 4.851 local terms energy: -600.462648 where: bonds (distance) C4'-P energy: -107.802 bonds (distance) P-C4' energy: -132.658 flat angles C4'-P-C4' energy: -137.826 flat angles P-C4'-P energy: -76.509 tors. eta vs tors. theta energy: -145.667 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1588.035386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.035386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.376323 (E_RNA) where: Base-Base interactions energy: -1045.132 where: short stacking energy: -478.122 Base-Backbone interact. energy: 13.325 local terms energy: -561.569299 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -125.015 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -62.719 tors. eta vs tors. theta energy: -142.751 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1499.969684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.969684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.990588 (E_RNA) where: Base-Base interactions energy: -959.983 where: short stacking energy: -407.239 Base-Backbone interact. energy: -3.764 local terms energy: -546.243118 where: bonds (distance) C4'-P energy: -114.172 bonds (distance) P-C4' energy: -126.587 flat angles C4'-P-C4' energy: -117.201 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1408.512279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.512279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.405574 (E_RNA) where: Base-Base interactions energy: -894.807 where: short stacking energy: -383.485 Base-Backbone interact. energy: -2.612 local terms energy: -517.986516 where: bonds (distance) C4'-P energy: -106.255 bonds (distance) P-C4' energy: -134.559 flat angles C4'-P-C4' energy: -102.944 flat angles P-C4'-P energy: -80.951 tors. eta vs tors. theta energy: -93.278 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1243.775869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.775869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.351982 (E_RNA) where: Base-Base interactions energy: -804.178 where: short stacking energy: -322.699 Base-Backbone interact. energy: 1.040 local terms energy: -450.213300 where: bonds (distance) C4'-P energy: -102.529 bonds (distance) P-C4' energy: -95.445 flat angles C4'-P-C4' energy: -105.702 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2408.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.390682 (E_RNA) where: Base-Base interactions energy: -1642.121 where: short stacking energy: -694.339 Base-Backbone interact. energy: 2.137 local terms energy: -771.406415 where: bonds (distance) C4'-P energy: -121.088 bonds (distance) P-C4' energy: -154.688 flat angles C4'-P-C4' energy: -155.270 flat angles P-C4'-P energy: -110.011 tors. eta vs tors. theta energy: -230.349 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2289.695656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.695656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.340281 (E_RNA) where: Base-Base interactions energy: -1566.299 where: short stacking energy: -642.799 Base-Backbone interact. energy: 3.836 local terms energy: -736.877426 where: bonds (distance) C4'-P energy: -130.495 bonds (distance) P-C4' energy: -139.017 flat angles C4'-P-C4' energy: -155.304 flat angles P-C4'-P energy: -109.250 tors. eta vs tors. theta energy: -202.811 Dist. restrs. and SS energy: 9.645 (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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2218.717821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.717821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.976455 (E_RNA) where: Base-Base interactions energy: -1522.327 where: short stacking energy: -589.977 Base-Backbone interact. energy: -4.807 local terms energy: -695.843024 where: bonds (distance) C4'-P energy: -128.042 bonds (distance) P-C4' energy: -126.711 flat angles C4'-P-C4' energy: -151.130 flat angles P-C4'-P energy: -113.704 tors. eta vs tors. theta energy: -176.257 Dist. restrs. and SS energy: 4.259 (S_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: 435 Temperature: 1.050000 Total energy: -2185.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.237865 (E_RNA) where: Base-Base interactions energy: -1502.549 where: short stacking energy: -634.525 Base-Backbone interact. energy: -0.330 local terms energy: -691.358523 where: bonds (distance) C4'-P energy: -125.295 bonds (distance) P-C4' energy: -127.882 flat angles C4'-P-C4' energy: -143.641 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -194.836 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1969.352843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.352843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.715648 (E_RNA) where: Base-Base interactions energy: -1318.909 where: short stacking energy: -563.353 Base-Backbone interact. energy: 6.875 local terms energy: -664.682058 where: bonds (distance) C4'-P energy: -127.729 bonds (distance) P-C4' energy: -129.050 flat angles C4'-P-C4' energy: -143.595 flat angles P-C4'-P energy: -96.821 tors. eta vs tors. theta energy: -167.487 Dist. restrs. and SS energy: 7.363 (S_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: 435 Temperature: 1.150000 Total energy: -1836.833332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.833332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.187804 (E_RNA) where: Base-Base interactions energy: -1206.865 where: short stacking energy: -498.790 Base-Backbone interact. energy: 6.425 local terms energy: -640.747730 where: bonds (distance) C4'-P energy: -127.014 bonds (distance) P-C4' energy: -139.400 flat angles C4'-P-C4' energy: -132.622 flat angles P-C4'-P energy: -86.612 tors. eta vs tors. theta energy: -155.100 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1592.028323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.028323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.508596 (E_RNA) where: Base-Base interactions energy: -995.602 where: short stacking energy: -421.491 Base-Backbone interact. energy: -2.648 local terms energy: -599.257960 where: bonds (distance) C4'-P energy: -138.045 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -130.942 flat angles P-C4'-P energy: -85.495 tors. eta vs tors. theta energy: -124.057 Dist. restrs. and SS energy: 5.480 (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: 435 Temperature: 1.250000 Total energy: -1510.847139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.847139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.380029 (E_RNA) where: Base-Base interactions energy: -998.297 where: short stacking energy: -418.474 Base-Backbone interact. energy: -3.826 local terms energy: -517.256862 where: bonds (distance) C4'-P energy: -101.470 bonds (distance) P-C4' energy: -125.869 flat angles C4'-P-C4' energy: -121.375 flat angles P-C4'-P energy: -85.279 tors. eta vs tors. theta energy: -83.264 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1412.216958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.216958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.918743 (E_RNA) where: Base-Base interactions energy: -902.270 where: short stacking energy: -408.425 Base-Backbone interact. energy: 6.778 local terms energy: -524.426941 where: bonds (distance) C4'-P energy: -109.818 bonds (distance) P-C4' energy: -110.088 flat angles C4'-P-C4' energy: -126.433 flat angles P-C4'-P energy: -83.010 tors. eta vs tors. theta energy: -95.079 Dist. restrs. and SS energy: 7.702 (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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1265.407784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.407784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.119833 (E_RNA) where: Base-Base interactions energy: -846.971 where: short stacking energy: -354.322 Base-Backbone interact. energy: 2.471 local terms energy: -439.620013 where: bonds (distance) C4'-P energy: -82.615 bonds (distance) P-C4' energy: -117.687 flat angles C4'-P-C4' energy: -108.448 flat angles P-C4'-P energy: -55.111 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 18.712 (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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2425.192034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.192034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.020945 (E_RNA) where: Base-Base interactions energy: -1637.155 where: short stacking energy: -716.061 Base-Backbone interact. energy: 1.209 local terms energy: -794.074347 where: bonds (distance) C4'-P energy: -149.029 bonds (distance) P-C4' energy: -152.584 flat angles C4'-P-C4' energy: -158.979 flat angles P-C4'-P energy: -106.194 tors. eta vs tors. theta energy: -227.288 Dist. restrs. and SS energy: 4.829 (S_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: -2301.437853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.437853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.871437 (E_RNA) where: Base-Base interactions energy: -1591.914 where: short stacking energy: -691.710 Base-Backbone interact. energy: -1.897 local terms energy: -719.060425 where: bonds (distance) C4'-P energy: -124.167 bonds (distance) P-C4' energy: -124.185 flat angles C4'-P-C4' energy: -156.285 flat angles P-C4'-P energy: -106.994 tors. eta vs tors. theta energy: -207.429 Dist. restrs. and SS energy: 11.434 (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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2196.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.708266 (E_RNA) where: Base-Base interactions energy: -1518.876 where: short stacking energy: -635.355 Base-Backbone interact. energy: 2.278 local terms energy: -683.110124 where: bonds (distance) C4'-P energy: -111.181 bonds (distance) P-C4' energy: -131.185 flat angles C4'-P-C4' energy: -157.259 flat angles P-C4'-P energy: -99.075 tors. eta vs tors. theta energy: -184.410 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2211.921338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.921338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.896174 (E_RNA) where: Base-Base interactions energy: -1506.903 where: short stacking energy: -621.215 Base-Backbone interact. energy: -4.524 local terms energy: -706.469693 where: bonds (distance) C4'-P energy: -124.175 bonds (distance) P-C4' energy: -127.164 flat angles C4'-P-C4' energy: -148.714 flat angles P-C4'-P energy: -110.709 tors. eta vs tors. theta energy: -195.708 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1957.823082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.823082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.363211 (E_RNA) where: Base-Base interactions energy: -1352.285 where: short stacking energy: -551.858 Base-Backbone interact. energy: -1.645 local terms energy: -610.433957 where: bonds (distance) C4'-P energy: -114.935 bonds (distance) P-C4' energy: -138.218 flat angles C4'-P-C4' energy: -132.954 flat angles P-C4'-P energy: -72.641 tors. eta vs tors. theta energy: -151.685 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1833.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.833668 (E_RNA) where: Base-Base interactions energy: -1215.652 where: short stacking energy: -539.641 Base-Backbone interact. energy: 1.605 local terms energy: -624.786090 where: bonds (distance) C4'-P energy: -124.866 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -132.340 flat angles P-C4'-P energy: -95.500 tors. eta vs tors. theta energy: -155.875 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1621.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.265657 (E_RNA) where: Base-Base interactions energy: -1044.653 where: short stacking energy: -485.334 Base-Backbone interact. energy: 1.285 local terms energy: -582.896877 where: bonds (distance) C4'-P energy: -103.786 bonds (distance) P-C4' energy: -128.755 flat angles C4'-P-C4' energy: -136.297 flat angles P-C4'-P energy: -84.356 tors. eta vs tors. theta energy: -129.702 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1540.890642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.890642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.811093 (E_RNA) where: Base-Base interactions energy: -1009.134 where: short stacking energy: -433.315 Base-Backbone interact. energy: -6.571 local terms energy: -532.106566 where: bonds (distance) C4'-P energy: -107.264 bonds (distance) P-C4' energy: -116.785 flat angles C4'-P-C4' energy: -122.284 flat angles P-C4'-P energy: -76.810 tors. eta vs tors. theta energy: -108.964 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1407.368835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.368835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.911610 (E_RNA) where: Base-Base interactions energy: -914.357 where: short stacking energy: -413.265 Base-Backbone interact. energy: 2.172 local terms energy: -506.726596 where: bonds (distance) C4'-P energy: -106.571 bonds (distance) P-C4' energy: -117.761 flat angles C4'-P-C4' energy: -124.402 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -90.970 Dist. restrs. and SS energy: 11.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1303.020202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.020202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.109327 (E_RNA) where: Base-Base interactions energy: -858.646 where: short stacking energy: -359.000 Base-Backbone interact. energy: -2.312 local terms energy: -455.151951 where: bonds (distance) C4'-P energy: -98.042 bonds (distance) P-C4' energy: -115.177 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -63.410 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 13.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2403.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.171957 (E_RNA) where: Base-Base interactions energy: -1638.847 where: short stacking energy: -719.113 Base-Backbone interact. energy: -5.756 local terms energy: -762.568550 where: bonds (distance) C4'-P energy: -134.361 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -151.452 flat angles P-C4'-P energy: -105.656 tors. eta vs tors. theta energy: -238.462 Dist. restrs. and SS energy: 4.133 (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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2311.517704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.517704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.570330 (E_RNA) where: Base-Base interactions energy: -1607.018 where: short stacking energy: -673.515 Base-Backbone interact. energy: -0.038 local terms energy: -715.514320 where: bonds (distance) C4'-P energy: -124.852 bonds (distance) P-C4' energy: -122.172 flat angles C4'-P-C4' energy: -157.193 flat angles P-C4'-P energy: -105.129 tors. eta vs tors. theta energy: -206.169 Dist. restrs. and SS energy: 11.053 (S_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: 437 Temperature: 1.000000 Total energy: -2222.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.422512 (E_RNA) where: Base-Base interactions energy: -1519.377 where: short stacking energy: -593.543 Base-Backbone interact. energy: -5.799 local terms energy: -702.246094 where: bonds (distance) C4'-P energy: -127.903 bonds (distance) P-C4' energy: -134.029 flat angles C4'-P-C4' energy: -143.652 flat angles P-C4'-P energy: -100.263 tors. eta vs tors. theta energy: -196.399 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2144.795793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.795793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.285547 (E_RNA) where: Base-Base interactions energy: -1448.787 where: short stacking energy: -589.624 Base-Backbone interact. energy: -4.152 local terms energy: -693.346609 where: bonds (distance) C4'-P energy: -137.162 bonds (distance) P-C4' energy: -134.342 flat angles C4'-P-C4' energy: -154.279 flat angles P-C4'-P energy: -91.565 tors. eta vs tors. theta energy: -176.000 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1889.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.520637 (E_RNA) where: Base-Base interactions energy: -1255.091 where: short stacking energy: -540.526 Base-Backbone interact. energy: -2.197 local terms energy: -640.232241 where: bonds (distance) C4'-P energy: -120.006 bonds (distance) P-C4' energy: -125.041 flat angles C4'-P-C4' energy: -142.057 flat angles P-C4'-P energy: -99.215 tors. eta vs tors. theta energy: -153.913 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1824.894092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.894092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.922875 (E_RNA) where: Base-Base interactions energy: -1231.360 where: short stacking energy: -506.722 Base-Backbone interact. energy: -5.190 local terms energy: -591.372820 where: bonds (distance) C4'-P energy: -122.118 bonds (distance) P-C4' energy: -114.881 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -90.049 tors. eta vs tors. theta energy: -136.451 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1604.520646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.520646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.400356 (E_RNA) where: Base-Base interactions energy: -1022.284 where: short stacking energy: -463.031 Base-Backbone interact. energy: -5.024 local terms energy: -579.092244 where: bonds (distance) C4'-P energy: -120.043 bonds (distance) P-C4' energy: -114.837 flat angles C4'-P-C4' energy: -136.861 flat angles P-C4'-P energy: -90.047 tors. eta vs tors. theta energy: -117.305 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1503.878860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.878860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.170719 (E_RNA) where: Base-Base interactions energy: -986.658 where: short stacking energy: -396.679 Base-Backbone interact. energy: -5.765 local terms energy: -519.748410 where: bonds (distance) C4'-P energy: -109.811 bonds (distance) P-C4' energy: -118.580 flat angles C4'-P-C4' energy: -121.665 flat angles P-C4'-P energy: -80.986 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 8.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1388.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.679334 (E_RNA) where: Base-Base interactions energy: -893.127 where: short stacking energy: -379.048 Base-Backbone interact. energy: -1.125 local terms energy: -500.427226 where: bonds (distance) C4'-P energy: -121.045 bonds (distance) P-C4' energy: -120.772 flat angles C4'-P-C4' energy: -103.641 flat angles P-C4'-P energy: -62.684 tors. eta vs tors. theta energy: -92.286 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1297.073045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.073045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.411235 (E_RNA) where: Base-Base interactions energy: -878.296 where: short stacking energy: -336.547 Base-Backbone interact. energy: 10.126 local terms energy: -439.241961 where: bonds (distance) C4'-P energy: -95.742 bonds (distance) P-C4' energy: -129.427 flat angles C4'-P-C4' energy: -95.669 flat angles P-C4'-P energy: -68.812 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2379.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.384093 (E_RNA) where: Base-Base interactions energy: -1602.590 where: short stacking energy: -663.702 Base-Backbone interact. energy: -3.681 local terms energy: -786.113221 where: bonds (distance) C4'-P energy: -149.130 bonds (distance) P-C4' energy: -149.836 flat angles C4'-P-C4' energy: -159.709 flat angles P-C4'-P energy: -109.053 tors. eta vs tors. theta energy: -218.385 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2360.490710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.490710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.425464 (E_RNA) where: Base-Base interactions energy: -1621.774 where: short stacking energy: -683.147 Base-Backbone interact. energy: -0.064 local terms energy: -742.587202 where: bonds (distance) C4'-P energy: -139.615 bonds (distance) P-C4' energy: -134.449 flat angles C4'-P-C4' energy: -149.563 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -226.981 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2263.335417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.885026 (E_RNA) where: Base-Base interactions energy: -1570.874 where: short stacking energy: -672.781 Base-Backbone interact. energy: -3.292 local terms energy: -693.718478 where: bonds (distance) C4'-P energy: -134.579 bonds (distance) P-C4' energy: -129.856 flat angles C4'-P-C4' energy: -140.735 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -199.404 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2131.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.161230 (E_RNA) where: Base-Base interactions energy: -1471.472 where: short stacking energy: -629.539 Base-Backbone interact. energy: -2.699 local terms energy: -658.990147 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -116.546 flat angles C4'-P-C4' energy: -142.823 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -188.938 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1962.993687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.993687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.145623 (E_RNA) where: Base-Base interactions energy: -1324.692 where: short stacking energy: -563.790 Base-Backbone interact. energy: -1.102 local terms energy: -643.351499 where: bonds (distance) C4'-P energy: -123.485 bonds (distance) P-C4' energy: -132.215 flat angles C4'-P-C4' energy: -149.068 flat angles P-C4'-P energy: -90.070 tors. eta vs tors. theta energy: -148.514 Dist. restrs. and SS energy: 6.152 (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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1772.895321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.895321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.122103 (E_RNA) where: Base-Base interactions energy: -1184.794 where: short stacking energy: -505.331 Base-Backbone interact. energy: -1.192 local terms energy: -589.135590 where: bonds (distance) C4'-P energy: -125.314 bonds (distance) P-C4' energy: -119.340 flat angles C4'-P-C4' energy: -128.586 flat angles P-C4'-P energy: -70.977 tors. eta vs tors. theta energy: -144.919 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1556.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.914292 (E_RNA) where: Base-Base interactions energy: -1015.803 where: short stacking energy: -410.119 Base-Backbone interact. energy: -3.249 local terms energy: -545.862183 where: bonds (distance) C4'-P energy: -120.576 bonds (distance) P-C4' energy: -115.021 flat angles C4'-P-C4' energy: -115.884 flat angles P-C4'-P energy: -75.501 tors. eta vs tors. theta energy: -118.879 Dist. restrs. and SS energy: 8.487 (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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1523.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.683581 (E_RNA) where: Base-Base interactions energy: -988.580 where: short stacking energy: -422.254 Base-Backbone interact. energy: 6.676 local terms energy: -542.779664 where: bonds (distance) C4'-P energy: -95.288 bonds (distance) P-C4' energy: -115.122 flat angles C4'-P-C4' energy: -124.699 flat angles P-C4'-P energy: -86.994 tors. eta vs tors. theta energy: -120.676 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1327.732405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.732405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.731660 (E_RNA) where: Base-Base interactions energy: -878.415 where: short stacking energy: -389.850 Base-Backbone interact. energy: 0.384 local terms energy: -459.700664 where: bonds (distance) C4'-P energy: -105.423 bonds (distance) P-C4' energy: -115.482 flat angles C4'-P-C4' energy: -104.825 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -77.006 Dist. restrs. and SS energy: 9.999 (S_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: 438 Temperature: 1.350000 Total energy: -1332.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.428730 (E_RNA) where: Base-Base interactions energy: -859.380 where: short stacking energy: -373.755 Base-Backbone interact. energy: -2.583 local terms energy: -482.465248 where: bonds (distance) C4'-P energy: -108.957 bonds (distance) P-C4' energy: -107.381 flat angles C4'-P-C4' energy: -127.648 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -77.626 Dist. restrs. and SS energy: 11.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2364.674773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.674773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.571223 (E_RNA) where: Base-Base interactions energy: -1594.559 where: short stacking energy: -678.114 Base-Backbone interact. energy: -4.131 local terms energy: -777.881468 where: bonds (distance) C4'-P energy: -142.283 bonds (distance) P-C4' energy: -144.307 flat angles C4'-P-C4' energy: -157.740 flat angles P-C4'-P energy: -118.920 tors. eta vs tors. theta energy: -214.632 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2335.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.788769 (E_RNA) where: Base-Base interactions energy: -1592.321 where: short stacking energy: -706.206 Base-Backbone interact. energy: -0.759 local terms energy: -746.708948 where: bonds (distance) C4'-P energy: -137.184 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -153.256 flat angles P-C4'-P energy: -104.901 tors. eta vs tors. theta energy: -219.439 Dist. restrs. and SS energy: 4.700 (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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2242.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.371150 (E_RNA) where: Base-Base interactions energy: -1566.296 where: short stacking energy: -651.526 Base-Backbone interact. energy: -1.051 local terms energy: -680.023921 where: bonds (distance) C4'-P energy: -119.704 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -147.346 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -196.314 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2180.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.489459 (E_RNA) where: Base-Base interactions energy: -1474.609 where: short stacking energy: -614.848 Base-Backbone interact. energy: -2.631 local terms energy: -705.249038 where: bonds (distance) C4'-P energy: -134.830 bonds (distance) P-C4' energy: -121.489 flat angles C4'-P-C4' energy: -147.302 flat angles P-C4'-P energy: -103.308 tors. eta vs tors. theta energy: -198.320 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2007.420991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.420991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.203194 (E_RNA) where: Base-Base interactions energy: -1352.815 where: short stacking energy: -567.672 Base-Backbone interact. energy: -0.066 local terms energy: -659.322395 where: bonds (distance) C4'-P energy: -134.972 bonds (distance) P-C4' energy: -115.585 flat angles C4'-P-C4' energy: -151.066 flat angles P-C4'-P energy: -99.159 tors. eta vs tors. theta energy: -158.541 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1780.210020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.206967 (E_RNA) where: Base-Base interactions energy: -1166.047 where: short stacking energy: -494.649 Base-Backbone interact. energy: -2.873 local terms energy: -616.286561 where: bonds (distance) C4'-P energy: -120.498 bonds (distance) P-C4' energy: -119.581 flat angles C4'-P-C4' energy: -143.705 flat angles P-C4'-P energy: -93.723 tors. eta vs tors. theta energy: -138.780 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1565.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.396271 (E_RNA) where: Base-Base interactions energy: -1033.321 where: short stacking energy: -446.800 Base-Backbone interact. energy: -2.426 local terms energy: -536.649609 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -113.832 flat angles C4'-P-C4' energy: -122.324 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1493.013438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.162672 (E_RNA) where: Base-Base interactions energy: -973.027 where: short stacking energy: -421.712 Base-Backbone interact. energy: -1.682 local terms energy: -519.453462 where: bonds (distance) C4'-P energy: -104.099 bonds (distance) P-C4' energy: -114.268 flat angles C4'-P-C4' energy: -123.622 flat angles P-C4'-P energy: -76.043 tors. eta vs tors. theta energy: -101.421 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1345.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.525974 (E_RNA) where: Base-Base interactions energy: -845.587 where: short stacking energy: -383.155 Base-Backbone interact. energy: -2.504 local terms energy: -508.434948 where: bonds (distance) C4'-P energy: -122.015 bonds (distance) P-C4' energy: -122.730 flat angles C4'-P-C4' energy: -104.881 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1318.018803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.018803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.780462 (E_RNA) where: Base-Base interactions energy: -893.770 where: short stacking energy: -377.303 Base-Backbone interact. energy: -0.717 local terms energy: -433.293460 where: bonds (distance) C4'-P energy: -98.458 bonds (distance) P-C4' energy: -102.524 flat angles C4'-P-C4' energy: -100.462 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -82.759 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2410.345423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.345423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.810387 (E_RNA) where: Base-Base interactions energy: -1639.844 where: short stacking energy: -706.961 Base-Backbone interact. energy: 0.742 local terms energy: -774.708643 where: bonds (distance) C4'-P energy: -145.019 bonds (distance) P-C4' energy: -128.865 flat angles C4'-P-C4' energy: -160.332 flat angles P-C4'-P energy: -111.177 tors. eta vs tors. theta energy: -229.316 Dist. restrs. and SS energy: 3.465 (S_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: 440 Temperature: 0.950000 Total energy: -2317.156506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.156506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.633703 (E_RNA) where: Base-Base interactions energy: -1589.205 where: short stacking energy: -676.587 Base-Backbone interact. energy: -1.892 local terms energy: -739.536136 where: bonds (distance) C4'-P energy: -139.903 bonds (distance) P-C4' energy: -137.934 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -100.875 tors. eta vs tors. theta energy: -204.447 Dist. restrs. and SS energy: 13.477 (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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2260.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.128832 (E_RNA) where: Base-Base interactions energy: -1562.720 where: short stacking energy: -607.205 Base-Backbone interact. energy: -2.509 local terms energy: -703.899834 where: bonds (distance) C4'-P energy: -141.684 bonds (distance) P-C4' energy: -125.265 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -193.103 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2202.761448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.761448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.706313 (E_RNA) where: Base-Base interactions energy: -1498.915 where: short stacking energy: -646.422 Base-Backbone interact. energy: 1.165 local terms energy: -706.956592 where: bonds (distance) C4'-P energy: -128.238 bonds (distance) P-C4' energy: -132.102 flat angles C4'-P-C4' energy: -144.588 flat angles P-C4'-P energy: -101.937 tors. eta vs tors. theta energy: -200.092 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1953.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.540303 (E_RNA) where: Base-Base interactions energy: -1321.680 where: short stacking energy: -549.521 Base-Backbone interact. energy: -4.363 local terms energy: -631.497138 where: bonds (distance) C4'-P energy: -115.759 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -151.811 flat angles P-C4'-P energy: -84.783 tors. eta vs tors. theta energy: -153.516 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1776.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.186681 (E_RNA) where: Base-Base interactions energy: -1155.749 where: short stacking energy: -528.756 Base-Backbone interact. energy: -1.703 local terms energy: -625.734525 where: bonds (distance) C4'-P energy: -125.113 bonds (distance) P-C4' energy: -130.557 flat angles C4'-P-C4' energy: -136.918 flat angles P-C4'-P energy: -82.446 tors. eta vs tors. theta energy: -150.701 Dist. restrs. and SS energy: 6.676 (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: 440 Temperature: 1.200000 Total energy: -1550.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.390982 (E_RNA) where: Base-Base interactions energy: -1017.583 where: short stacking energy: -442.485 Base-Backbone interact. energy: -2.401 local terms energy: -539.406486 where: bonds (distance) C4'-P energy: -128.450 bonds (distance) P-C4' energy: -123.123 flat angles C4'-P-C4' energy: -112.202 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -103.031 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1497.867680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.867680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.035662 (E_RNA) where: Base-Base interactions energy: -1004.641 where: short stacking energy: -433.402 Base-Backbone interact. energy: 1.258 local terms energy: -497.652639 where: bonds (distance) C4'-P energy: -95.888 bonds (distance) P-C4' energy: -118.934 flat angles C4'-P-C4' energy: -116.503 flat angles P-C4'-P energy: -69.888 tors. eta vs tors. theta energy: -96.439 Dist. restrs. and SS energy: 3.168 (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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1361.146225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.146225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.636302 (E_RNA) where: Base-Base interactions energy: -912.191 where: short stacking energy: -368.911 Base-Backbone interact. energy: 1.861 local terms energy: -457.306397 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -99.581 flat angles C4'-P-C4' energy: -117.418 flat angles P-C4'-P energy: -75.198 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1341.912617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.912617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.859453 (E_RNA) where: Base-Base interactions energy: -907.958 where: short stacking energy: -371.708 Base-Backbone interact. energy: -1.605 local terms energy: -440.296098 where: bonds (distance) C4'-P energy: -90.176 bonds (distance) P-C4' energy: -105.228 flat angles C4'-P-C4' energy: -96.908 flat angles P-C4'-P energy: -71.631 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2408.920988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.920988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.864607 (E_RNA) where: Base-Base interactions energy: -1648.935 where: short stacking energy: -718.500 Base-Backbone interact. energy: -3.282 local terms energy: -760.647775 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -146.254 flat angles C4'-P-C4' energy: -149.598 flat angles P-C4'-P energy: -110.320 tors. eta vs tors. theta energy: -223.443 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2352.896424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.896424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.476923 (E_RNA) where: Base-Base interactions energy: -1613.808 where: short stacking energy: -685.574 Base-Backbone interact. energy: -3.205 local terms energy: -747.464435 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -149.972 flat angles C4'-P-C4' energy: -146.992 flat angles P-C4'-P energy: -115.447 tors. eta vs tors. theta energy: -217.137 Dist. restrs. and SS energy: 11.580 (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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2276.305456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.305456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.923880 (E_RNA) where: Base-Base interactions energy: -1577.111 where: short stacking energy: -646.898 Base-Backbone interact. energy: -0.240 local terms energy: -705.573735 where: bonds (distance) C4'-P energy: -129.407 bonds (distance) P-C4' energy: -138.721 flat angles C4'-P-C4' energy: -155.100 flat angles P-C4'-P energy: -77.799 tors. eta vs tors. theta energy: -204.547 Dist. restrs. and SS energy: 6.618 (S_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: 441 Temperature: 1.050000 Total energy: -2161.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.528329 (E_RNA) where: Base-Base interactions energy: -1464.713 where: short stacking energy: -601.135 Base-Backbone interact. energy: -6.362 local terms energy: -692.453699 where: bonds (distance) C4'-P energy: -127.744 bonds (distance) P-C4' energy: -127.974 flat angles C4'-P-C4' energy: -152.814 flat angles P-C4'-P energy: -96.267 tors. eta vs tors. theta energy: -187.655 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1988.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.873250 (E_RNA) where: Base-Base interactions energy: -1376.110 where: short stacking energy: -568.504 Base-Backbone interact. energy: 0.041 local terms energy: -613.803306 where: bonds (distance) C4'-P energy: -141.024 bonds (distance) P-C4' energy: -99.909 flat angles C4'-P-C4' energy: -121.192 flat angles P-C4'-P energy: -89.247 tors. eta vs tors. theta energy: -162.432 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1805.168495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.168495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.595569 (E_RNA) where: Base-Base interactions energy: -1196.173 where: short stacking energy: -496.695 Base-Backbone interact. energy: -1.103 local terms energy: -610.319388 where: bonds (distance) C4'-P energy: -133.660 bonds (distance) P-C4' energy: -129.659 flat angles C4'-P-C4' energy: -133.508 flat angles P-C4'-P energy: -83.410 tors. eta vs tors. theta energy: -130.083 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1576.768276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.768276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.957550 (E_RNA) where: Base-Base interactions energy: -999.457 where: short stacking energy: -442.490 Base-Backbone interact. energy: -0.808 local terms energy: -581.692462 where: bonds (distance) C4'-P energy: -124.615 bonds (distance) P-C4' energy: -130.265 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -125.443 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1521.357858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.357858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.383677 (E_RNA) where: Base-Base interactions energy: -979.818 where: short stacking energy: -425.463 Base-Backbone interact. energy: -0.350 local terms energy: -543.215415 where: bonds (distance) C4'-P energy: -114.343 bonds (distance) P-C4' energy: -121.455 flat angles C4'-P-C4' energy: -124.051 flat angles P-C4'-P energy: -81.834 tors. eta vs tors. theta energy: -101.533 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1328.767867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.767867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.423355 (E_RNA) where: Base-Base interactions energy: -873.689 where: short stacking energy: -377.714 Base-Backbone interact. energy: 3.684 local terms energy: -470.418582 where: bonds (distance) C4'-P energy: -117.616 bonds (distance) P-C4' energy: -122.431 flat angles C4'-P-C4' energy: -94.896 flat angles P-C4'-P energy: -63.680 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1300.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.861786 (E_RNA) where: Base-Base interactions energy: -869.601 where: short stacking energy: -377.113 Base-Backbone interact. energy: 0.915 local terms energy: -445.175535 where: bonds (distance) C4'-P energy: -122.386 bonds (distance) P-C4' energy: -114.757 flat angles C4'-P-C4' energy: -94.399 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2417.780767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.780767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.806725 (E_RNA) where: Base-Base interactions energy: -1674.609 where: short stacking energy: -729.151 Base-Backbone interact. energy: 1.294 local terms energy: -748.492127 where: bonds (distance) C4'-P energy: -113.000 bonds (distance) P-C4' energy: -128.220 flat angles C4'-P-C4' energy: -170.062 flat angles P-C4'-P energy: -108.439 tors. eta vs tors. theta energy: -228.771 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2319.039648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.039648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.478793 (E_RNA) where: Base-Base interactions energy: -1589.084 where: short stacking energy: -680.750 Base-Backbone interact. energy: -4.345 local terms energy: -738.050065 where: bonds (distance) C4'-P energy: -128.184 bonds (distance) P-C4' energy: -137.645 flat angles C4'-P-C4' energy: -149.551 flat angles P-C4'-P energy: -108.868 tors. eta vs tors. theta energy: -213.802 Dist. restrs. and SS energy: 12.439 (S_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: 442 Temperature: 1.000000 Total energy: -2270.341539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.341539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.622503 (E_RNA) where: Base-Base interactions energy: -1563.719 where: short stacking energy: -633.050 Base-Backbone interact. energy: -1.564 local terms energy: -711.339965 where: bonds (distance) C4'-P energy: -127.000 bonds (distance) P-C4' energy: -123.092 flat angles C4'-P-C4' energy: -160.330 flat angles P-C4'-P energy: -103.874 tors. eta vs tors. theta energy: -197.044 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2178.937969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.937969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.953941 (E_RNA) where: Base-Base interactions energy: -1497.053 where: short stacking energy: -618.201 Base-Backbone interact. energy: -0.394 local terms energy: -683.507289 where: bonds (distance) C4'-P energy: -132.682 bonds (distance) P-C4' energy: -122.593 flat angles C4'-P-C4' energy: -138.663 flat angles P-C4'-P energy: -102.357 tors. eta vs tors. theta energy: -187.212 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2012.758573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.758573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.350003 (E_RNA) where: Base-Base interactions energy: -1400.021 where: short stacking energy: -577.485 Base-Backbone interact. energy: -1.622 local terms energy: -614.707308 where: bonds (distance) C4'-P energy: -116.331 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -126.657 flat angles P-C4'-P energy: -85.094 tors. eta vs tors. theta energy: -164.387 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1845.936123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.936123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.965047 (E_RNA) where: Base-Base interactions energy: -1254.844 where: short stacking energy: -533.361 Base-Backbone interact. energy: -4.166 local terms energy: -588.954112 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -119.530 flat angles P-C4'-P energy: -77.513 tors. eta vs tors. theta energy: -152.574 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1554.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.801075 (E_RNA) where: Base-Base interactions energy: -999.352 where: short stacking energy: -423.361 Base-Backbone interact. energy: -4.179 local terms energy: -557.270352 where: bonds (distance) C4'-P energy: -113.127 bonds (distance) P-C4' energy: -126.169 flat angles C4'-P-C4' energy: -127.074 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -116.601 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1513.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.066166 (E_RNA) where: Base-Base interactions energy: -971.731 where: short stacking energy: -424.705 Base-Backbone interact. energy: 0.185 local terms energy: -543.520888 where: bonds (distance) C4'-P energy: -118.712 bonds (distance) P-C4' energy: -110.358 flat angles C4'-P-C4' energy: -123.690 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -107.439 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1318.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.831464 (E_RNA) where: Base-Base interactions energy: -864.876 where: short stacking energy: -377.219 Base-Backbone interact. energy: 1.928 local terms energy: -461.883648 where: bonds (distance) C4'-P energy: -97.495 bonds (distance) P-C4' energy: -100.176 flat angles C4'-P-C4' energy: -107.157 flat angles P-C4'-P energy: -84.001 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 6.539 (S_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: 442 Temperature: 1.350000 Total energy: -1323.531429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.531429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.466828 (E_RNA) where: Base-Base interactions energy: -879.643 where: short stacking energy: -384.707 Base-Backbone interact. energy: -5.895 local terms energy: -451.929270 where: bonds (distance) C4'-P energy: -102.268 bonds (distance) P-C4' energy: -102.988 flat angles C4'-P-C4' energy: -109.351 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -76.012 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2397.469672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.469672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.812119 (E_RNA) where: Base-Base interactions energy: -1642.110 where: short stacking energy: -721.179 Base-Backbone interact. energy: -4.125 local terms energy: -755.577348 where: bonds (distance) C4'-P energy: -136.004 bonds (distance) P-C4' energy: -129.586 flat angles C4'-P-C4' energy: -153.713 flat angles P-C4'-P energy: -107.663 tors. eta vs tors. theta energy: -228.611 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2336.292842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.292842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.596465 (E_RNA) where: Base-Base interactions energy: -1595.683 where: short stacking energy: -657.962 Base-Backbone interact. energy: -5.123 local terms energy: -740.790707 where: bonds (distance) C4'-P energy: -138.691 bonds (distance) P-C4' energy: -149.214 flat angles C4'-P-C4' energy: -150.280 flat angles P-C4'-P energy: -92.991 tors. eta vs tors. theta energy: -209.615 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2246.691812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.691812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.961965 (E_RNA) where: Base-Base interactions energy: -1556.158 where: short stacking energy: -630.985 Base-Backbone interact. energy: -2.505 local terms energy: -695.298602 where: bonds (distance) C4'-P energy: -131.686 bonds (distance) P-C4' energy: -123.345 flat angles C4'-P-C4' energy: -148.196 flat angles P-C4'-P energy: -102.099 tors. eta vs tors. theta energy: -189.972 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2162.558958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.558958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.540588 (E_RNA) where: Base-Base interactions energy: -1491.537 where: short stacking energy: -627.911 Base-Backbone interact. energy: -3.256 local terms energy: -669.747482 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -125.912 flat angles C4'-P-C4' energy: -145.542 flat angles P-C4'-P energy: -107.224 tors. eta vs tors. theta energy: -183.369 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2058.112833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.112833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.959859 (E_RNA) where: Base-Base interactions energy: -1406.676 where: short stacking energy: -583.070 Base-Backbone interact. energy: -3.504 local terms energy: -650.779400 where: bonds (distance) C4'-P energy: -121.716 bonds (distance) P-C4' energy: -124.200 flat angles C4'-P-C4' energy: -155.878 flat angles P-C4'-P energy: -83.802 tors. eta vs tors. theta energy: -165.184 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1838.721005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.721005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.282948 (E_RNA) where: Base-Base interactions energy: -1256.934 where: short stacking energy: -528.873 Base-Backbone interact. energy: -5.706 local terms energy: -579.643441 where: bonds (distance) C4'-P energy: -110.119 bonds (distance) P-C4' energy: -113.075 flat angles C4'-P-C4' energy: -126.945 flat angles P-C4'-P energy: -90.905 tors. eta vs tors. theta energy: -138.600 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1580.665918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.665918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.177122 (E_RNA) where: Base-Base interactions energy: -1013.332 where: short stacking energy: -444.105 Base-Backbone interact. energy: -2.067 local terms energy: -570.777471 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -113.855 flat angles C4'-P-C4' energy: -125.034 flat angles P-C4'-P energy: -93.593 tors. eta vs tors. theta energy: -119.330 Dist. restrs. and SS energy: 5.511 (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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1471.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.081948 (E_RNA) where: Base-Base interactions energy: -949.670 where: short stacking energy: -413.728 Base-Backbone interact. energy: -1.335 local terms energy: -525.076434 where: bonds (distance) C4'-P energy: -93.797 bonds (distance) P-C4' energy: -121.735 flat angles C4'-P-C4' energy: -110.419 flat angles P-C4'-P energy: -89.635 tors. eta vs tors. theta energy: -109.491 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1281.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.413741 (E_RNA) where: Base-Base interactions energy: -823.840 where: short stacking energy: -378.617 Base-Backbone interact. energy: -0.494 local terms energy: -470.079489 where: bonds (distance) C4'-P energy: -103.440 bonds (distance) P-C4' energy: -113.130 flat angles C4'-P-C4' energy: -121.255 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1337.243931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.243931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.159846 (E_RNA) where: Base-Base interactions energy: -907.223 where: short stacking energy: -364.424 Base-Backbone interact. energy: -0.036 local terms energy: -437.901414 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -104.217 flat angles C4'-P-C4' energy: -104.328 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2400.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.422557 (E_RNA) where: Base-Base interactions energy: -1628.841 where: short stacking energy: -700.739 Base-Backbone interact. energy: 2.604 local terms energy: -779.185618 where: bonds (distance) C4'-P energy: -145.524 bonds (distance) P-C4' energy: -145.491 flat angles C4'-P-C4' energy: -155.003 flat angles P-C4'-P energy: -112.826 tors. eta vs tors. theta energy: -220.342 Dist. restrs. and SS energy: 5.332 (S_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: 444 Temperature: 0.950000 Total energy: -2327.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.189741 (E_RNA) where: Base-Base interactions energy: -1602.488 where: short stacking energy: -667.264 Base-Backbone interact. energy: -7.994 local terms energy: -722.707686 where: bonds (distance) C4'-P energy: -134.886 bonds (distance) P-C4' energy: -121.004 flat angles C4'-P-C4' energy: -150.707 flat angles P-C4'-P energy: -107.925 tors. eta vs tors. theta energy: -208.185 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2219.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.865384 (E_RNA) where: Base-Base interactions energy: -1554.822 where: short stacking energy: -653.132 Base-Backbone interact. energy: -0.893 local terms energy: -672.149853 where: bonds (distance) C4'-P energy: -124.663 bonds (distance) P-C4' energy: -118.082 flat angles C4'-P-C4' energy: -141.497 flat angles P-C4'-P energy: -95.879 tors. eta vs tors. theta energy: -192.028 Dist. restrs. and SS energy: 8.693 (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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2201.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.501568 (E_RNA) where: Base-Base interactions energy: -1483.882 where: short stacking energy: -642.716 Base-Backbone interact. energy: -2.477 local terms energy: -717.142418 where: bonds (distance) C4'-P energy: -127.244 bonds (distance) P-C4' energy: -139.452 flat angles C4'-P-C4' energy: -157.424 flat angles P-C4'-P energy: -95.822 tors. eta vs tors. theta energy: -197.200 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1982.930290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.930290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.662054 (E_RNA) where: Base-Base interactions energy: -1359.200 where: short stacking energy: -555.368 Base-Backbone interact. energy: -2.280 local terms energy: -623.182749 where: bonds (distance) C4'-P energy: -107.220 bonds (distance) P-C4' energy: -131.442 flat angles C4'-P-C4' energy: -133.711 flat angles P-C4'-P energy: -88.679 tors. eta vs tors. theta energy: -162.131 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1760.139944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.969810 (E_RNA) where: Base-Base interactions energy: -1161.781 where: short stacking energy: -516.127 Base-Backbone interact. energy: 1.860 local terms energy: -606.048352 where: bonds (distance) C4'-P energy: -124.714 bonds (distance) P-C4' energy: -119.555 flat angles C4'-P-C4' energy: -135.489 flat angles P-C4'-P energy: -84.482 tors. eta vs tors. theta energy: -141.808 Dist. restrs. and SS energy: 5.830 (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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1625.684437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.684437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.783873 (E_RNA) where: Base-Base interactions energy: -1075.436 where: short stacking energy: -481.607 Base-Backbone interact. energy: -0.200 local terms energy: -556.147821 where: bonds (distance) C4'-P energy: -121.512 bonds (distance) P-C4' energy: -117.066 flat angles C4'-P-C4' energy: -132.074 flat angles P-C4'-P energy: -77.615 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 6.099 (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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1540.059185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.059185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.946209 (E_RNA) where: Base-Base interactions energy: -1010.580 where: short stacking energy: -425.903 Base-Backbone interact. energy: -2.664 local terms energy: -528.702464 where: bonds (distance) C4'-P energy: -97.257 bonds (distance) P-C4' energy: -114.791 flat angles C4'-P-C4' energy: -131.165 flat angles P-C4'-P energy: -70.948 tors. eta vs tors. theta energy: -114.541 Dist. restrs. and SS energy: 1.887 (S_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: 444 Temperature: 1.300000 Total energy: -1318.751820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.751820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.668350 (E_RNA) where: Base-Base interactions energy: -873.545 where: short stacking energy: -359.823 Base-Backbone interact. energy: -3.209 local terms energy: -454.913460 where: bonds (distance) C4'-P energy: -109.248 bonds (distance) P-C4' energy: -111.894 flat angles C4'-P-C4' energy: -104.494 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -72.152 Dist. restrs. and SS energy: 12.917 (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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1272.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.277270 (E_RNA) where: Base-Base interactions energy: -839.741 where: short stacking energy: -321.115 Base-Backbone interact. energy: 14.788 local terms energy: -457.324238 where: bonds (distance) C4'-P energy: -116.166 bonds (distance) P-C4' energy: -107.561 flat angles C4'-P-C4' energy: -102.189 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2395.758187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.758187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.069102 (E_RNA) where: Base-Base interactions energy: -1637.323 where: short stacking energy: -697.179 Base-Backbone interact. energy: -4.470 local terms energy: -757.276437 where: bonds (distance) C4'-P energy: -138.541 bonds (distance) P-C4' energy: -142.453 flat angles C4'-P-C4' energy: -154.307 flat angles P-C4'-P energy: -100.249 tors. eta vs tors. theta energy: -221.726 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2347.034314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.034314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.809429 (E_RNA) where: Base-Base interactions energy: -1615.880 where: short stacking energy: -654.533 Base-Backbone interact. energy: -2.498 local terms energy: -735.431572 where: bonds (distance) C4'-P energy: -139.155 bonds (distance) P-C4' energy: -123.901 flat angles C4'-P-C4' energy: -159.056 flat angles P-C4'-P energy: -109.412 tors. eta vs tors. theta energy: -203.908 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2219.082665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.082665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.029177 (E_RNA) where: Base-Base interactions energy: -1529.208 where: short stacking energy: -626.495 Base-Backbone interact. energy: -5.257 local terms energy: -695.564221 where: bonds (distance) C4'-P energy: -139.599 bonds (distance) P-C4' energy: -135.868 flat angles C4'-P-C4' energy: -146.250 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -189.439 Dist. restrs. and SS energy: 10.947 (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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2154.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.679817 (E_RNA) where: Base-Base interactions energy: -1495.061 where: short stacking energy: -631.679 Base-Backbone interact. energy: -3.077 local terms energy: -659.542563 where: bonds (distance) C4'-P energy: -122.241 bonds (distance) P-C4' energy: -124.041 flat angles C4'-P-C4' energy: -144.302 flat angles P-C4'-P energy: -101.133 tors. eta vs tors. theta energy: -167.825 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2019.635521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.635521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.232240 (E_RNA) where: Base-Base interactions energy: -1374.369 where: short stacking energy: -582.700 Base-Backbone interact. energy: -2.524 local terms energy: -646.339064 where: bonds (distance) C4'-P energy: -121.194 bonds (distance) P-C4' energy: -124.070 flat angles C4'-P-C4' energy: -141.309 flat angles P-C4'-P energy: -89.459 tors. eta vs tors. theta energy: -170.307 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1757.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.849995 (E_RNA) where: Base-Base interactions energy: -1159.989 where: short stacking energy: -517.738 Base-Backbone interact. energy: -2.121 local terms energy: -598.739656 where: bonds (distance) C4'-P energy: -108.985 bonds (distance) P-C4' energy: -123.522 flat angles C4'-P-C4' energy: -130.249 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -145.156 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1542.423606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.423606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.008412 (E_RNA) where: Base-Base interactions energy: -975.976 where: short stacking energy: -412.567 Base-Backbone interact. energy: -1.726 local terms energy: -571.306527 where: bonds (distance) C4'-P energy: -123.018 bonds (distance) P-C4' energy: -112.906 flat angles C4'-P-C4' energy: -135.925 flat angles P-C4'-P energy: -76.846 tors. eta vs tors. theta energy: -122.610 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1494.750047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.750047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.731993 (E_RNA) where: Base-Base interactions energy: -963.643 where: short stacking energy: -400.878 Base-Backbone interact. energy: -2.253 local terms energy: -531.836888 where: bonds (distance) C4'-P energy: -119.646 bonds (distance) P-C4' energy: -93.607 flat angles C4'-P-C4' energy: -125.605 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1302.108499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.108499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.660825 (E_RNA) where: Base-Base interactions energy: -851.373 where: short stacking energy: -354.421 Base-Backbone interact. energy: 4.125 local terms energy: -466.412875 where: bonds (distance) C4'-P energy: -108.185 bonds (distance) P-C4' energy: -121.323 flat angles C4'-P-C4' energy: -99.453 flat angles P-C4'-P energy: -67.399 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1271.237508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.237508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.139243 (E_RNA) where: Base-Base interactions energy: -834.770 where: short stacking energy: -342.670 Base-Backbone interact. energy: -2.427 local terms energy: -447.942072 where: bonds (distance) C4'-P energy: -115.036 bonds (distance) P-C4' energy: -108.881 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -66.400 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 13.902 (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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2425.551766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.551766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.415340 (E_RNA) where: Base-Base interactions energy: -1662.392 where: short stacking energy: -692.869 Base-Backbone interact. energy: -3.039 local terms energy: -763.984018 where: bonds (distance) C4'-P energy: -157.336 bonds (distance) P-C4' energy: -135.508 flat angles C4'-P-C4' energy: -152.076 flat angles P-C4'-P energy: -96.975 tors. eta vs tors. theta energy: -222.089 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2395.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.950011 (E_RNA) where: Base-Base interactions energy: -1673.803 where: short stacking energy: -688.123 Base-Backbone interact. energy: -3.781 local terms energy: -725.366248 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -156.057 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -202.006 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2223.034126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.034126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.457938 (E_RNA) where: Base-Base interactions energy: -1546.839 where: short stacking energy: -606.626 Base-Backbone interact. energy: -1.939 local terms energy: -683.679924 where: bonds (distance) C4'-P energy: -125.452 bonds (distance) P-C4' energy: -132.772 flat angles C4'-P-C4' energy: -149.529 flat angles P-C4'-P energy: -91.785 tors. eta vs tors. theta energy: -184.142 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2123.235607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.235607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.300103 (E_RNA) where: Base-Base interactions energy: -1449.099 where: short stacking energy: -603.400 Base-Backbone interact. energy: 5.172 local terms energy: -686.373345 where: bonds (distance) C4'-P energy: -129.505 bonds (distance) P-C4' energy: -133.449 flat angles C4'-P-C4' energy: -138.639 flat angles P-C4'-P energy: -97.008 tors. eta vs tors. theta energy: -187.773 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1992.268157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.268157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.820880 (E_RNA) where: Base-Base interactions energy: -1312.587 where: short stacking energy: -546.272 Base-Backbone interact. energy: -2.176 local terms energy: -679.057356 where: bonds (distance) C4'-P energy: -124.090 bonds (distance) P-C4' energy: -123.319 flat angles C4'-P-C4' energy: -141.386 flat angles P-C4'-P energy: -116.721 tors. eta vs tors. theta energy: -173.541 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1808.366861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.366861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.921466 (E_RNA) where: Base-Base interactions energy: -1210.736 where: short stacking energy: -523.081 Base-Backbone interact. energy: 0.431 local terms energy: -600.616568 where: bonds (distance) C4'-P energy: -107.406 bonds (distance) P-C4' energy: -119.464 flat angles C4'-P-C4' energy: -144.312 flat angles P-C4'-P energy: -79.247 tors. eta vs tors. theta energy: -150.188 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1578.725905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.725905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.571340 (E_RNA) where: Base-Base interactions energy: -1019.644 where: short stacking energy: -467.827 Base-Backbone interact. energy: 0.961 local terms energy: -563.888946 where: bonds (distance) C4'-P energy: -124.534 bonds (distance) P-C4' energy: -110.633 flat angles C4'-P-C4' energy: -128.331 flat angles P-C4'-P energy: -78.400 tors. eta vs tors. theta energy: -121.990 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1471.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.682620 (E_RNA) where: Base-Base interactions energy: -965.542 where: short stacking energy: -415.506 Base-Backbone interact. energy: -1.412 local terms energy: -512.729275 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -120.691 flat angles C4'-P-C4' energy: -120.381 flat angles P-C4'-P energy: -68.561 tors. eta vs tors. theta energy: -102.171 Dist. restrs. and SS energy: 7.761 (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: 446 Temperature: 1.300000 Total energy: -1373.282709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.348252 (E_RNA) where: Base-Base interactions energy: -908.719 where: short stacking energy: -379.202 Base-Backbone interact. energy: 8.952 local terms energy: -478.580779 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -121.464 flat angles C4'-P-C4' energy: -119.330 flat angles P-C4'-P energy: -69.164 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1249.896133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.896133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.292491 (E_RNA) where: Base-Base interactions energy: -820.202 where: short stacking energy: -352.707 Base-Backbone interact. energy: 3.796 local terms energy: -450.886617 where: bonds (distance) C4'-P energy: -109.034 bonds (distance) P-C4' energy: -98.772 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -71.074 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 17.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2421.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.594336 (E_RNA) where: Base-Base interactions energy: -1647.684 where: short stacking energy: -704.488 Base-Backbone interact. energy: 0.049 local terms energy: -776.958777 where: bonds (distance) C4'-P energy: -144.253 bonds (distance) P-C4' energy: -130.395 flat angles C4'-P-C4' energy: -168.457 flat angles P-C4'-P energy: -104.688 tors. eta vs tors. theta energy: -229.167 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2345.551103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.551103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.636538 (E_RNA) where: Base-Base interactions energy: -1628.912 where: short stacking energy: -673.521 Base-Backbone interact. energy: -7.678 local terms energy: -717.046919 where: bonds (distance) C4'-P energy: -120.165 bonds (distance) P-C4' energy: -130.677 flat angles C4'-P-C4' energy: -155.233 flat angles P-C4'-P energy: -89.119 tors. eta vs tors. theta energy: -221.854 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2209.326875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.326875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.449719 (E_RNA) where: Base-Base interactions energy: -1517.057 where: short stacking energy: -605.611 Base-Backbone interact. energy: -3.871 local terms energy: -700.522108 where: bonds (distance) C4'-P energy: -127.426 bonds (distance) P-C4' energy: -142.314 flat angles C4'-P-C4' energy: -151.353 flat angles P-C4'-P energy: -95.015 tors. eta vs tors. theta energy: -184.414 Dist. restrs. and SS energy: 12.123 (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: 447 Temperature: 1.050000 Total energy: -2137.641097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.641097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.528139 (E_RNA) where: Base-Base interactions energy: -1466.852 where: short stacking energy: -602.757 Base-Backbone interact. energy: -1.642 local terms energy: -672.033362 where: bonds (distance) C4'-P energy: -128.091 bonds (distance) P-C4' energy: -119.138 flat angles C4'-P-C4' energy: -143.087 flat angles P-C4'-P energy: -99.196 tors. eta vs tors. theta energy: -182.521 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1929.543064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.533381 (E_RNA) where: Base-Base interactions energy: -1318.649 where: short stacking energy: -524.228 Base-Backbone interact. energy: -4.087 local terms energy: -609.797249 where: bonds (distance) C4'-P energy: -129.841 bonds (distance) P-C4' energy: -122.328 flat angles C4'-P-C4' energy: -134.126 flat angles P-C4'-P energy: -82.919 tors. eta vs tors. theta energy: -140.582 Dist. restrs. and SS energy: 2.990 (S_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: 447 Temperature: 1.150000 Total energy: -1819.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.296420 (E_RNA) where: Base-Base interactions energy: -1198.031 where: short stacking energy: -510.769 Base-Backbone interact. energy: -3.130 local terms energy: -620.135689 where: bonds (distance) C4'-P energy: -127.968 bonds (distance) P-C4' energy: -125.328 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -88.482 tors. eta vs tors. theta energy: -135.191 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1588.631167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.631167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.411296 (E_RNA) where: Base-Base interactions energy: -1023.322 where: short stacking energy: -414.211 Base-Backbone interact. energy: -3.740 local terms energy: -564.348899 where: bonds (distance) C4'-P energy: -118.703 bonds (distance) P-C4' energy: -123.026 flat angles C4'-P-C4' energy: -121.528 flat angles P-C4'-P energy: -97.301 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1467.188986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.188986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.421621 (E_RNA) where: Base-Base interactions energy: -953.269 where: short stacking energy: -406.180 Base-Backbone interact. energy: 5.443 local terms energy: -521.596026 where: bonds (distance) C4'-P energy: -100.629 bonds (distance) P-C4' energy: -128.111 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -99.570 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1390.250858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.250858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.423641 (E_RNA) where: Base-Base interactions energy: -899.460 where: short stacking energy: -386.174 Base-Backbone interact. energy: -3.096 local terms energy: -501.867686 where: bonds (distance) C4'-P energy: -122.491 bonds (distance) P-C4' energy: -106.217 flat angles C4'-P-C4' energy: -110.313 flat angles P-C4'-P energy: -66.732 tors. eta vs tors. theta energy: -96.116 Dist. restrs. and SS energy: 14.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1256.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.721114 (E_RNA) where: Base-Base interactions energy: -811.209 where: short stacking energy: -332.998 Base-Backbone interact. energy: -0.661 local terms energy: -468.851493 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -116.866 flat angles C4'-P-C4' energy: -109.885 flat angles P-C4'-P energy: -79.721 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 24.051 (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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2418.567929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.567929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.450980 (E_RNA) where: Base-Base interactions energy: -1642.545 where: short stacking energy: -703.895 Base-Backbone interact. energy: -2.538 local terms energy: -777.368749 where: bonds (distance) C4'-P energy: -132.932 bonds (distance) P-C4' energy: -149.361 flat angles C4'-P-C4' energy: -167.560 flat angles P-C4'-P energy: -107.062 tors. eta vs tors. theta energy: -220.454 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2332.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.133111 (E_RNA) where: Base-Base interactions energy: -1608.728 where: short stacking energy: -684.923 Base-Backbone interact. energy: 1.837 local terms energy: -734.241205 where: bonds (distance) C4'-P energy: -129.983 bonds (distance) P-C4' energy: -119.938 flat angles C4'-P-C4' energy: -151.147 flat angles P-C4'-P energy: -113.495 tors. eta vs tors. theta energy: -219.679 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2193.641278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.641278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.359325 (E_RNA) where: Base-Base interactions energy: -1521.852 where: short stacking energy: -616.883 Base-Backbone interact. energy: -4.021 local terms energy: -680.486881 where: bonds (distance) C4'-P energy: -123.151 bonds (distance) P-C4' energy: -137.388 flat angles C4'-P-C4' energy: -150.787 flat angles P-C4'-P energy: -90.718 tors. eta vs tors. theta energy: -178.443 Dist. restrs. and SS energy: 12.718 (S_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: 448 Temperature: 1.050000 Total energy: -2112.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.064232 (E_RNA) where: Base-Base interactions energy: -1412.689 where: short stacking energy: -640.344 Base-Backbone interact. energy: 2.351 local terms energy: -705.726343 where: bonds (distance) C4'-P energy: -132.274 bonds (distance) P-C4' energy: -134.143 flat angles C4'-P-C4' energy: -138.918 flat angles P-C4'-P energy: -100.932 tors. eta vs tors. theta energy: -199.459 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2015.420050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.420050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.976492 (E_RNA) where: Base-Base interactions energy: -1394.521 where: short stacking energy: -577.823 Base-Backbone interact. energy: -2.324 local terms energy: -620.132153 where: bonds (distance) C4'-P energy: -103.783 bonds (distance) P-C4' energy: -110.840 flat angles C4'-P-C4' energy: -142.921 flat angles P-C4'-P energy: -108.844 tors. eta vs tors. theta energy: -153.744 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1861.553376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.553376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.854392 (E_RNA) where: Base-Base interactions energy: -1269.712 where: short stacking energy: -522.650 Base-Backbone interact. energy: -2.149 local terms energy: -591.993167 where: bonds (distance) C4'-P energy: -114.299 bonds (distance) P-C4' energy: -112.339 flat angles C4'-P-C4' energy: -133.598 flat angles P-C4'-P energy: -75.631 tors. eta vs tors. theta energy: -156.126 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1597.888564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.888564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.903769 (E_RNA) where: Base-Base interactions energy: -1064.150 where: short stacking energy: -459.313 Base-Backbone interact. energy: -4.895 local terms energy: -530.859330 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -118.644 flat angles C4'-P-C4' energy: -134.140 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -109.247 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1468.804108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.804108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.184231 (E_RNA) where: Base-Base interactions energy: -948.132 where: short stacking energy: -426.647 Base-Backbone interact. energy: 0.997 local terms energy: -528.049373 where: bonds (distance) C4'-P energy: -119.200 bonds (distance) P-C4' energy: -130.582 flat angles C4'-P-C4' energy: -113.650 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 6.380 (S_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: 448 Temperature: 1.300000 Total energy: -1387.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.430455 (E_RNA) where: Base-Base interactions energy: -910.864 where: short stacking energy: -363.813 Base-Backbone interact. energy: 0.237 local terms energy: -489.803888 where: bonds (distance) C4'-P energy: -86.400 bonds (distance) P-C4' energy: -121.427 flat angles C4'-P-C4' energy: -116.333 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -89.702 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1265.206969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.206969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.294583 (E_RNA) where: Base-Base interactions energy: -832.226 where: short stacking energy: -356.346 Base-Backbone interact. energy: -3.005 local terms energy: -446.063518 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -115.337 flat angles C4'-P-C4' energy: -107.907 flat angles P-C4'-P energy: -58.790 tors. eta vs tors. theta energy: -75.850 Dist. restrs. and SS energy: 16.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2436.442648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.442648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.921605 (E_RNA) where: Base-Base interactions energy: -1679.913 where: short stacking energy: -706.817 Base-Backbone interact. energy: -2.368 local terms energy: -759.640963 where: bonds (distance) C4'-P energy: -145.097 bonds (distance) P-C4' energy: -138.015 flat angles C4'-P-C4' energy: -155.445 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -226.595 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2369.441173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.441173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.851971 (E_RNA) where: Base-Base interactions energy: -1645.660 where: short stacking energy: -680.613 Base-Backbone interact. energy: -2.934 local terms energy: -726.257690 where: bonds (distance) C4'-P energy: -117.570 bonds (distance) P-C4' energy: -132.931 flat angles C4'-P-C4' energy: -156.559 flat angles P-C4'-P energy: -101.482 tors. eta vs tors. theta energy: -217.715 Dist. restrs. and SS energy: 5.411 (S_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: 449 Temperature: 1.000000 Total energy: -2191.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.870389 (E_RNA) where: Base-Base interactions energy: -1477.587 where: short stacking energy: -602.145 Base-Backbone interact. energy: -4.179 local terms energy: -715.104511 where: bonds (distance) C4'-P energy: -137.384 bonds (distance) P-C4' energy: -116.629 flat angles C4'-P-C4' energy: -140.175 flat angles P-C4'-P energy: -118.277 tors. eta vs tors. theta energy: -202.639 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2138.958219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.958219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.673179 (E_RNA) where: Base-Base interactions energy: -1442.010 where: short stacking energy: -643.074 Base-Backbone interact. energy: -3.067 local terms energy: -695.596937 where: bonds (distance) C4'-P energy: -110.105 bonds (distance) P-C4' energy: -135.961 flat angles C4'-P-C4' energy: -152.454 flat angles P-C4'-P energy: -98.688 tors. eta vs tors. theta energy: -198.388 Dist. restrs. and SS energy: 1.715 (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: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1963.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.039595 (E_RNA) where: Base-Base interactions energy: -1342.641 where: short stacking energy: -537.938 Base-Backbone interact. energy: -1.563 local terms energy: -621.835139 where: bonds (distance) C4'-P energy: -123.759 bonds (distance) P-C4' energy: -136.847 flat angles C4'-P-C4' energy: -131.378 flat angles P-C4'-P energy: -76.997 tors. eta vs tors. theta energy: -152.854 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1842.876567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.876567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.429195 (E_RNA) where: Base-Base interactions energy: -1248.777 where: short stacking energy: -531.564 Base-Backbone interact. energy: 5.727 local terms energy: -601.379224 where: bonds (distance) C4'-P energy: -115.495 bonds (distance) P-C4' energy: -127.543 flat angles C4'-P-C4' energy: -137.812 flat angles P-C4'-P energy: -74.555 tors. eta vs tors. theta energy: -145.974 Dist. restrs. and SS energy: 1.553 (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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1658.204590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.204590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.828832 (E_RNA) where: Base-Base interactions energy: -1103.812 where: short stacking energy: -450.719 Base-Backbone interact. energy: -2.166 local terms energy: -553.850877 where: bonds (distance) C4'-P energy: -122.162 bonds (distance) P-C4' energy: -111.354 flat angles C4'-P-C4' energy: -130.815 flat angles P-C4'-P energy: -72.015 tors. eta vs tors. theta energy: -117.505 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1496.807440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.807440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.059603 (E_RNA) where: Base-Base interactions energy: -965.313 where: short stacking energy: -410.383 Base-Backbone interact. energy: -1.061 local terms energy: -538.686302 where: bonds (distance) C4'-P energy: -124.349 bonds (distance) P-C4' energy: -120.141 flat angles C4'-P-C4' energy: -108.853 flat angles P-C4'-P energy: -70.026 tors. eta vs tors. theta energy: -115.317 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1428.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.479627 (E_RNA) where: Base-Base interactions energy: -921.050 where: short stacking energy: -397.597 Base-Backbone interact. energy: -3.916 local terms energy: -510.514044 where: bonds (distance) C4'-P energy: -110.291 bonds (distance) P-C4' energy: -133.175 flat angles C4'-P-C4' energy: -109.210 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1226.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.920331 (E_RNA) where: Base-Base interactions energy: -802.689 where: short stacking energy: -332.977 Base-Backbone interact. energy: -4.232 local terms energy: -440.999135 where: bonds (distance) C4'-P energy: -91.857 bonds (distance) P-C4' energy: -117.604 flat angles C4'-P-C4' energy: -109.409 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 21.263 (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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2440.178284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.178284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.850359 (E_RNA) where: Base-Base interactions energy: -1687.089 where: short stacking energy: -699.628 Base-Backbone interact. energy: -3.526 local terms energy: -753.235128 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -133.462 flat angles C4'-P-C4' energy: -154.390 flat angles P-C4'-P energy: -111.676 tors. eta vs tors. theta energy: -225.919 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2359.073321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.073321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.189648 (E_RNA) where: Base-Base interactions energy: -1639.676 where: short stacking energy: -699.233 Base-Backbone interact. energy: 0.772 local terms energy: -728.285404 where: bonds (distance) C4'-P energy: -124.681 bonds (distance) P-C4' energy: -135.404 flat angles C4'-P-C4' energy: -146.573 flat angles P-C4'-P energy: -106.386 tors. eta vs tors. theta energy: -215.241 Dist. restrs. and SS energy: 8.116 (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: 450 Temperature: 1.000000 Total energy: -2234.778216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.778216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.660627 (E_RNA) where: Base-Base interactions energy: -1521.031 where: short stacking energy: -644.995 Base-Backbone interact. energy: 0.265 local terms energy: -718.894041 where: bonds (distance) C4'-P energy: -136.281 bonds (distance) P-C4' energy: -134.091 flat angles C4'-P-C4' energy: -152.986 flat angles P-C4'-P energy: -96.460 tors. eta vs tors. theta energy: -199.077 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2134.735077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.735077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.328127 (E_RNA) where: Base-Base interactions energy: -1435.610 where: short stacking energy: -622.514 Base-Backbone interact. energy: -1.212 local terms energy: -700.505871 where: bonds (distance) C4'-P energy: -128.392 bonds (distance) P-C4' energy: -141.413 flat angles C4'-P-C4' energy: -137.233 flat angles P-C4'-P energy: -92.135 tors. eta vs tors. theta energy: -201.332 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2007.255115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.255115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.943827 (E_RNA) where: Base-Base interactions energy: -1375.987 where: short stacking energy: -562.699 Base-Backbone interact. energy: -4.784 local terms energy: -630.172973 where: bonds (distance) C4'-P energy: -134.000 bonds (distance) P-C4' energy: -112.014 flat angles C4'-P-C4' energy: -148.457 flat angles P-C4'-P energy: -79.295 tors. eta vs tors. theta energy: -156.408 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1846.592518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.592518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.541182 (E_RNA) where: Base-Base interactions energy: -1216.789 where: short stacking energy: -499.243 Base-Backbone interact. energy: -1.454 local terms energy: -630.298575 where: bonds (distance) C4'-P energy: -107.740 bonds (distance) P-C4' energy: -136.604 flat angles C4'-P-C4' energy: -132.500 flat angles P-C4'-P energy: -99.869 tors. eta vs tors. theta energy: -153.585 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1666.077905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.077905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.673189 (E_RNA) where: Base-Base interactions energy: -1124.735 where: short stacking energy: -481.515 Base-Backbone interact. energy: -3.393 local terms energy: -541.545276 where: bonds (distance) C4'-P energy: -117.114 bonds (distance) P-C4' energy: -103.408 flat angles C4'-P-C4' energy: -129.978 flat angles P-C4'-P energy: -65.463 tors. eta vs tors. theta energy: -125.583 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1489.198503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.198503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.748606 (E_RNA) where: Base-Base interactions energy: -948.771 where: short stacking energy: -398.278 Base-Backbone interact. energy: -1.989 local terms energy: -550.987927 where: bonds (distance) C4'-P energy: -114.939 bonds (distance) P-C4' energy: -124.616 flat angles C4'-P-C4' energy: -124.439 flat angles P-C4'-P energy: -74.313 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: 12.550 (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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1431.652605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.652605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.540333 (E_RNA) where: Base-Base interactions energy: -919.292 where: short stacking energy: -377.998 Base-Backbone interact. energy: -1.189 local terms energy: -516.059274 where: bonds (distance) C4'-P energy: -99.994 bonds (distance) P-C4' energy: -124.286 flat angles C4'-P-C4' energy: -119.349 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1252.601474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.601474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.045682 (E_RNA) where: Base-Base interactions energy: -772.390 where: short stacking energy: -313.656 Base-Backbone interact. energy: -0.299 local terms energy: -500.356939 where: bonds (distance) C4'-P energy: -126.473 bonds (distance) P-C4' energy: -113.726 flat angles C4'-P-C4' energy: -127.775 flat angles P-C4'-P energy: -73.336 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 20.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2421.570980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.570980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.582890 (E_RNA) where: Base-Base interactions energy: -1669.590 where: short stacking energy: -724.132 Base-Backbone interact. energy: -3.371 local terms energy: -753.622390 where: bonds (distance) C4'-P energy: -130.129 bonds (distance) P-C4' energy: -127.879 flat angles C4'-P-C4' energy: -151.377 flat angles P-C4'-P energy: -111.170 tors. eta vs tors. theta energy: -233.066 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2328.490153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.490153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.505466 (E_RNA) where: Base-Base interactions energy: -1591.810 where: short stacking energy: -666.287 Base-Backbone interact. energy: -5.236 local terms energy: -741.459435 where: bonds (distance) C4'-P energy: -136.126 bonds (distance) P-C4' energy: -135.081 flat angles C4'-P-C4' energy: -149.809 flat angles P-C4'-P energy: -102.968 tors. eta vs tors. theta energy: -217.475 Dist. restrs. and SS energy: 10.015 (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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2235.852459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.852459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.347304 (E_RNA) where: Base-Base interactions energy: -1542.800 where: short stacking energy: -651.826 Base-Backbone interact. energy: -2.305 local terms energy: -695.242913 where: bonds (distance) C4'-P energy: -129.681 bonds (distance) P-C4' energy: -132.614 flat angles C4'-P-C4' energy: -154.533 flat angles P-C4'-P energy: -83.202 tors. eta vs tors. theta energy: -195.212 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2091.156338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.156338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.174365 (E_RNA) where: Base-Base interactions energy: -1409.091 where: short stacking energy: -614.615 Base-Backbone interact. energy: 1.526 local terms energy: -685.609298 where: bonds (distance) C4'-P energy: -136.124 bonds (distance) P-C4' energy: -119.138 flat angles C4'-P-C4' energy: -152.776 flat angles P-C4'-P energy: -84.074 tors. eta vs tors. theta energy: -193.498 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1927.182559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.182559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.267546 (E_RNA) where: Base-Base interactions energy: -1301.474 where: short stacking energy: -529.338 Base-Backbone interact. energy: -3.051 local terms energy: -627.742934 where: bonds (distance) C4'-P energy: -121.524 bonds (distance) P-C4' energy: -106.664 flat angles C4'-P-C4' energy: -147.474 flat angles P-C4'-P energy: -93.923 tors. eta vs tors. theta energy: -158.158 Dist. restrs. and SS energy: 5.085 (S_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: 451 Temperature: 1.150000 Total energy: -1854.317435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.317435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.955898 (E_RNA) where: Base-Base interactions energy: -1232.080 where: short stacking energy: -520.222 Base-Backbone interact. energy: 0.524 local terms energy: -626.399667 where: bonds (distance) C4'-P energy: -111.796 bonds (distance) P-C4' energy: -144.512 flat angles C4'-P-C4' energy: -125.996 flat angles P-C4'-P energy: -86.335 tors. eta vs tors. theta energy: -157.761 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1649.943155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.375472 (E_RNA) where: Base-Base interactions energy: -1083.966 where: short stacking energy: -464.158 Base-Backbone interact. energy: -3.879 local terms energy: -566.530565 where: bonds (distance) C4'-P energy: -98.286 bonds (distance) P-C4' energy: -130.822 flat angles C4'-P-C4' energy: -127.231 flat angles P-C4'-P energy: -81.084 tors. eta vs tors. theta energy: -129.107 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1481.654545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.654545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.090380 (E_RNA) where: Base-Base interactions energy: -957.338 where: short stacking energy: -373.834 Base-Backbone interact. energy: -5.271 local terms energy: -525.481499 where: bonds (distance) C4'-P energy: -113.945 bonds (distance) P-C4' energy: -122.185 flat angles C4'-P-C4' energy: -113.737 flat angles P-C4'-P energy: -83.303 tors. eta vs tors. theta energy: -92.312 Dist. restrs. and SS energy: 6.436 (S_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: 451 Temperature: 1.300000 Total energy: -1440.823249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.823249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.309654 (E_RNA) where: Base-Base interactions energy: -947.645 where: short stacking energy: -380.920 Base-Backbone interact. energy: 0.237 local terms energy: -494.901007 where: bonds (distance) C4'-P energy: -97.437 bonds (distance) P-C4' energy: -126.493 flat angles C4'-P-C4' energy: -115.666 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1218.263167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.263167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.487233 (E_RNA) where: Base-Base interactions energy: -800.246 where: short stacking energy: -318.558 Base-Backbone interact. energy: 5.866 local terms energy: -432.106896 where: bonds (distance) C4'-P energy: -103.050 bonds (distance) P-C4' energy: -117.699 flat angles C4'-P-C4' energy: -102.512 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2451.017537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.017537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.662437 (E_RNA) where: Base-Base interactions energy: -1675.654 where: short stacking energy: -744.278 Base-Backbone interact. energy: -3.993 local terms energy: -775.015414 where: bonds (distance) C4'-P energy: -134.998 bonds (distance) P-C4' energy: -146.367 flat angles C4'-P-C4' energy: -154.215 flat angles P-C4'-P energy: -106.804 tors. eta vs tors. theta energy: -232.631 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2337.771230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.771230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.048221 (E_RNA) where: Base-Base interactions energy: -1609.932 where: short stacking energy: -657.078 Base-Backbone interact. energy: 0.489 local terms energy: -740.604937 where: bonds (distance) C4'-P energy: -136.528 bonds (distance) P-C4' energy: -138.652 flat angles C4'-P-C4' energy: -149.625 flat angles P-C4'-P energy: -104.579 tors. eta vs tors. theta energy: -211.220 Dist. restrs. and SS energy: 12.277 (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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2239.211546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.211546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.937324 (E_RNA) where: Base-Base interactions energy: -1526.031 where: short stacking energy: -605.609 Base-Backbone interact. energy: 1.689 local terms energy: -718.595741 where: bonds (distance) C4'-P energy: -125.795 bonds (distance) P-C4' energy: -130.086 flat angles C4'-P-C4' energy: -156.670 flat angles P-C4'-P energy: -109.033 tors. eta vs tors. theta energy: -197.012 Dist. restrs. and SS energy: 3.726 (S_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: 452 Temperature: 1.050000 Total energy: -2129.983715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.983715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.147081 (E_RNA) where: Base-Base interactions energy: -1418.326 where: short stacking energy: -605.062 Base-Backbone interact. energy: -4.617 local terms energy: -708.204435 where: bonds (distance) C4'-P energy: -117.434 bonds (distance) P-C4' energy: -141.601 flat angles C4'-P-C4' energy: -152.030 flat angles P-C4'-P energy: -106.681 tors. eta vs tors. theta energy: -190.459 Dist. restrs. and SS energy: 1.163 (S_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: 452 Temperature: 1.100000 Total energy: -2015.119777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.119777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.235738 (E_RNA) where: Base-Base interactions energy: -1350.677 where: short stacking energy: -566.917 Base-Backbone interact. energy: 0.358 local terms energy: -666.916570 where: bonds (distance) C4'-P energy: -121.763 bonds (distance) P-C4' energy: -129.999 flat angles C4'-P-C4' energy: -150.114 flat angles P-C4'-P energy: -90.726 tors. eta vs tors. theta energy: -174.314 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1805.100858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.100858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.844861 (E_RNA) where: Base-Base interactions energy: -1177.978 where: short stacking energy: -521.911 Base-Backbone interact. energy: -2.046 local terms energy: -629.821189 where: bonds (distance) C4'-P energy: -115.401 bonds (distance) P-C4' energy: -131.190 flat angles C4'-P-C4' energy: -148.775 flat angles P-C4'-P energy: -79.776 tors. eta vs tors. theta energy: -154.679 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1670.979360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.979360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.953843 (E_RNA) where: Base-Base interactions energy: -1134.055 where: short stacking energy: -486.200 Base-Backbone interact. energy: -0.505 local terms energy: -539.393935 where: bonds (distance) C4'-P energy: -96.604 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -132.288 flat angles P-C4'-P energy: -80.747 tors. eta vs tors. theta energy: -125.408 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1490.650808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.650808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.858149 (E_RNA) where: Base-Base interactions energy: -982.567 where: short stacking energy: -413.925 Base-Backbone interact. energy: -1.267 local terms energy: -516.024970 where: bonds (distance) C4'-P energy: -103.215 bonds (distance) P-C4' energy: -119.272 flat angles C4'-P-C4' energy: -114.760 flat angles P-C4'-P energy: -72.677 tors. eta vs tors. theta energy: -106.100 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1418.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.944466 (E_RNA) where: Base-Base interactions energy: -946.399 where: short stacking energy: -401.667 Base-Backbone interact. energy: -3.484 local terms energy: -471.060993 where: bonds (distance) C4'-P energy: -109.009 bonds (distance) P-C4' energy: -98.182 flat angles C4'-P-C4' energy: -91.458 flat angles P-C4'-P energy: -78.945 tors. eta vs tors. theta energy: -93.467 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1252.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.879606 (E_RNA) where: Base-Base interactions energy: -785.645 where: short stacking energy: -320.806 Base-Backbone interact. energy: -3.668 local terms energy: -476.566513 where: bonds (distance) C4'-P energy: -103.600 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -98.894 flat angles P-C4'-P energy: -73.595 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2436.394153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.394153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.937088 (E_RNA) where: Base-Base interactions energy: -1652.062 where: short stacking energy: -731.783 Base-Backbone interact. energy: -2.527 local terms energy: -786.347610 where: bonds (distance) C4'-P energy: -127.560 bonds (distance) P-C4' energy: -144.581 flat angles C4'-P-C4' energy: -164.272 flat angles P-C4'-P energy: -116.237 tors. eta vs tors. theta energy: -233.699 Dist. restrs. and SS energy: 4.543 (S_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: 453 Temperature: 0.950000 Total energy: -2352.504797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.504797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.290109 (E_RNA) where: Base-Base interactions energy: -1635.941 where: short stacking energy: -707.479 Base-Backbone interact. energy: -4.969 local terms energy: -724.380390 where: bonds (distance) C4'-P energy: -128.129 bonds (distance) P-C4' energy: -116.723 flat angles C4'-P-C4' energy: -153.201 flat angles P-C4'-P energy: -106.054 tors. eta vs tors. theta energy: -220.273 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2249.336371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.336371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.704506 (E_RNA) where: Base-Base interactions energy: -1539.495 where: short stacking energy: -638.653 Base-Backbone interact. energy: -1.189 local terms energy: -713.020300 where: bonds (distance) C4'-P energy: -140.935 bonds (distance) P-C4' energy: -135.065 flat angles C4'-P-C4' energy: -151.718 flat angles P-C4'-P energy: -89.475 tors. eta vs tors. theta energy: -195.828 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2143.478042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.478042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.723118 (E_RNA) where: Base-Base interactions energy: -1441.016 where: short stacking energy: -601.481 Base-Backbone interact. energy: -4.340 local terms energy: -701.366338 where: bonds (distance) C4'-P energy: -128.068 bonds (distance) P-C4' energy: -138.355 flat angles C4'-P-C4' energy: -149.929 flat angles P-C4'-P energy: -98.627 tors. eta vs tors. theta energy: -186.387 Dist. restrs. and SS energy: 3.245 (S_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: 453 Temperature: 1.100000 Total energy: -2011.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.593278 (E_RNA) where: Base-Base interactions energy: -1362.246 where: short stacking energy: -566.972 Base-Backbone interact. energy: 3.021 local terms energy: -658.367737 where: bonds (distance) C4'-P energy: -130.649 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -141.520 flat angles P-C4'-P energy: -92.710 tors. eta vs tors. theta energy: -170.885 Dist. restrs. and SS energy: 6.558 (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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1824.259743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.259743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.152564 (E_RNA) where: Base-Base interactions energy: -1240.839 where: short stacking energy: -536.534 Base-Backbone interact. energy: -1.930 local terms energy: -584.383184 where: bonds (distance) C4'-P energy: -109.328 bonds (distance) P-C4' energy: -120.443 flat angles C4'-P-C4' energy: -125.582 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -152.245 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1661.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.750355 (E_RNA) where: Base-Base interactions energy: -1116.827 where: short stacking energy: -472.554 Base-Backbone interact. energy: 2.008 local terms energy: -548.931108 where: bonds (distance) C4'-P energy: -126.968 bonds (distance) P-C4' energy: -100.399 flat angles C4'-P-C4' energy: -125.352 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -118.478 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1482.003977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.003977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.773269 (E_RNA) where: Base-Base interactions energy: -929.947 where: short stacking energy: -366.314 Base-Backbone interact. energy: 0.060 local terms energy: -554.886467 where: bonds (distance) C4'-P energy: -118.279 bonds (distance) P-C4' energy: -121.334 flat angles C4'-P-C4' energy: -124.972 flat angles P-C4'-P energy: -103.988 tors. eta vs tors. theta energy: -86.314 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1433.940481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.940481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.022264 (E_RNA) where: Base-Base interactions energy: -952.248 where: short stacking energy: -394.331 Base-Backbone interact. energy: -0.681 local terms energy: -488.092867 where: bonds (distance) C4'-P energy: -111.574 bonds (distance) P-C4' energy: -97.348 flat angles C4'-P-C4' energy: -119.875 flat angles P-C4'-P energy: -69.618 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1244.755744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.755744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.880364 (E_RNA) where: Base-Base interactions energy: -818.969 where: short stacking energy: -360.598 Base-Backbone interact. energy: 1.160 local terms energy: -446.071436 where: bonds (distance) C4'-P energy: -107.183 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -109.006 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -85.867 Dist. restrs. and SS energy: 19.125 (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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2427.628187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.628187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.934006 (E_RNA) where: Base-Base interactions energy: -1629.605 where: short stacking energy: -710.438 Base-Backbone interact. energy: -6.245 local terms energy: -796.083176 where: bonds (distance) C4'-P energy: -130.712 bonds (distance) P-C4' energy: -156.841 flat angles C4'-P-C4' energy: -162.963 flat angles P-C4'-P energy: -123.654 tors. eta vs tors. theta energy: -221.913 Dist. restrs. and SS energy: 4.306 (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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2353.744580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.744580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.882449 (E_RNA) where: Base-Base interactions energy: -1621.983 where: short stacking energy: -692.911 Base-Backbone interact. energy: -5.565 local terms energy: -733.334807 where: bonds (distance) C4'-P energy: -134.665 bonds (distance) P-C4' energy: -131.969 flat angles C4'-P-C4' energy: -153.668 flat angles P-C4'-P energy: -98.373 tors. eta vs tors. theta energy: -214.661 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2234.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.137770 (E_RNA) where: Base-Base interactions energy: -1529.030 where: short stacking energy: -654.392 Base-Backbone interact. energy: 3.765 local terms energy: -711.872117 where: bonds (distance) C4'-P energy: -145.543 bonds (distance) P-C4' energy: -123.999 flat angles C4'-P-C4' energy: -151.950 flat angles P-C4'-P energy: -99.311 tors. eta vs tors. theta energy: -191.069 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2221.465999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.465999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.127201 (E_RNA) where: Base-Base interactions energy: -1539.537 where: short stacking energy: -641.670 Base-Backbone interact. energy: -4.380 local terms energy: -681.210417 where: bonds (distance) C4'-P energy: -122.422 bonds (distance) P-C4' energy: -137.112 flat angles C4'-P-C4' energy: -142.713 flat angles P-C4'-P energy: -85.627 tors. eta vs tors. theta energy: -193.335 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2030.069611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.069611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.876527 (E_RNA) where: Base-Base interactions energy: -1361.160 where: short stacking energy: -562.578 Base-Backbone interact. energy: -6.741 local terms energy: -664.976023 where: bonds (distance) C4'-P energy: -124.628 bonds (distance) P-C4' energy: -132.693 flat angles C4'-P-C4' energy: -151.791 flat angles P-C4'-P energy: -92.357 tors. eta vs tors. theta energy: -163.507 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1813.632812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.044975 (E_RNA) where: Base-Base interactions energy: -1221.953 where: short stacking energy: -528.774 Base-Backbone interact. energy: -4.125 local terms energy: -589.967528 where: bonds (distance) C4'-P energy: -109.191 bonds (distance) P-C4' energy: -137.568 flat angles C4'-P-C4' energy: -117.722 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -146.477 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1569.634735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.634735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.619577 (E_RNA) where: Base-Base interactions energy: -995.950 where: short stacking energy: -437.788 Base-Backbone interact. energy: -1.598 local terms energy: -574.072330 where: bonds (distance) C4'-P energy: -119.540 bonds (distance) P-C4' energy: -141.924 flat angles C4'-P-C4' energy: -110.632 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -113.244 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1464.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.815664 (E_RNA) where: Base-Base interactions energy: -938.089 where: short stacking energy: -420.370 Base-Backbone interact. energy: -2.593 local terms energy: -527.133855 where: bonds (distance) C4'-P energy: -125.760 bonds (distance) P-C4' energy: -118.161 flat angles C4'-P-C4' energy: -112.076 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1426.177968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.177968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.084181 (E_RNA) where: Base-Base interactions energy: -921.307 where: short stacking energy: -400.148 Base-Backbone interact. energy: 3.660 local terms energy: -518.437379 where: bonds (distance) C4'-P energy: -103.997 bonds (distance) P-C4' energy: -114.836 flat angles C4'-P-C4' energy: -126.747 flat angles P-C4'-P energy: -80.763 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: 9.906 (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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1217.047131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.047131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.629460 (E_RNA) where: Base-Base interactions energy: -795.500 where: short stacking energy: -312.208 Base-Backbone interact. energy: 4.976 local terms energy: -437.105561 where: bonds (distance) C4'-P energy: -115.719 bonds (distance) P-C4' energy: -101.424 flat angles C4'-P-C4' energy: -102.891 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2447.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.011625 (E_RNA) where: Base-Base interactions energy: -1660.500 where: short stacking energy: -729.141 Base-Backbone interact. energy: -4.037 local terms energy: -786.474689 where: bonds (distance) C4'-P energy: -147.679 bonds (distance) P-C4' energy: -140.045 flat angles C4'-P-C4' energy: -163.383 flat angles P-C4'-P energy: -100.739 tors. eta vs tors. theta energy: -234.629 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2342.909569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.909569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.362015 (E_RNA) where: Base-Base interactions energy: -1607.671 where: short stacking energy: -694.111 Base-Backbone interact. energy: -1.687 local terms energy: -745.004528 where: bonds (distance) C4'-P energy: -117.727 bonds (distance) P-C4' energy: -140.915 flat angles C4'-P-C4' energy: -169.405 flat angles P-C4'-P energy: -104.558 tors. eta vs tors. theta energy: -212.399 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2215.857310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.857310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.058031 (E_RNA) where: Base-Base interactions energy: -1506.662 where: short stacking energy: -634.184 Base-Backbone interact. energy: 3.376 local terms energy: -715.771445 where: bonds (distance) C4'-P energy: -134.031 bonds (distance) P-C4' energy: -142.075 flat angles C4'-P-C4' energy: -157.996 flat angles P-C4'-P energy: -93.157 tors. eta vs tors. theta energy: -188.513 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2186.782470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.782470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.983091 (E_RNA) where: Base-Base interactions energy: -1498.583 where: short stacking energy: -623.053 Base-Backbone interact. energy: -1.366 local terms energy: -691.034423 where: bonds (distance) C4'-P energy: -131.483 bonds (distance) P-C4' energy: -120.249 flat angles C4'-P-C4' energy: -142.914 flat angles P-C4'-P energy: -104.227 tors. eta vs tors. theta energy: -192.162 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2075.101624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.101624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.630277 (E_RNA) where: Base-Base interactions energy: -1414.001 where: short stacking energy: -601.474 Base-Backbone interact. energy: -3.950 local terms energy: -658.678944 where: bonds (distance) C4'-P energy: -113.241 bonds (distance) P-C4' energy: -127.106 flat angles C4'-P-C4' energy: -144.511 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -185.160 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1837.858995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.858995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.735818 (E_RNA) where: Base-Base interactions energy: -1235.623 where: short stacking energy: -527.565 Base-Backbone interact. energy: -2.802 local terms energy: -602.310601 where: bonds (distance) C4'-P energy: -126.381 bonds (distance) P-C4' energy: -129.067 flat angles C4'-P-C4' energy: -118.041 flat angles P-C4'-P energy: -72.619 tors. eta vs tors. theta energy: -156.203 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1611.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.012677 (E_RNA) where: Base-Base interactions energy: -1053.311 where: short stacking energy: -436.296 Base-Backbone interact. energy: -0.484 local terms energy: -560.217424 where: bonds (distance) C4'-P energy: -126.428 bonds (distance) P-C4' energy: -115.628 flat angles C4'-P-C4' energy: -121.092 flat angles P-C4'-P energy: -80.037 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1491.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.896773 (E_RNA) where: Base-Base interactions energy: -987.077 where: short stacking energy: -415.581 Base-Backbone interact. energy: 4.157 local terms energy: -510.976938 where: bonds (distance) C4'-P energy: -103.251 bonds (distance) P-C4' energy: -108.161 flat angles C4'-P-C4' energy: -124.875 flat angles P-C4'-P energy: -89.139 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: 2.396 (S_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: 455 Temperature: 1.300000 Total energy: -1397.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.568422 (E_RNA) where: Base-Base interactions energy: -930.732 where: short stacking energy: -381.157 Base-Backbone interact. energy: 2.878 local terms energy: -477.713647 where: bonds (distance) C4'-P energy: -111.187 bonds (distance) P-C4' energy: -104.597 flat angles C4'-P-C4' energy: -115.572 flat angles P-C4'-P energy: -72.969 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1158.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.149483 (E_RNA) where: Base-Base interactions energy: -750.401 where: short stacking energy: -303.602 Base-Backbone interact. energy: 1.644 local terms energy: -427.391812 where: bonds (distance) C4'-P energy: -90.744 bonds (distance) P-C4' energy: -129.335 flat angles C4'-P-C4' energy: -110.324 flat angles P-C4'-P energy: -54.898 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 17.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2435.055023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.055023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.909665 (E_RNA) where: Base-Base interactions energy: -1658.325 where: short stacking energy: -736.569 Base-Backbone interact. energy: -4.380 local terms energy: -776.204059 where: bonds (distance) C4'-P energy: -137.605 bonds (distance) P-C4' energy: -145.393 flat angles C4'-P-C4' energy: -156.379 flat angles P-C4'-P energy: -105.394 tors. eta vs tors. theta energy: -231.433 Dist. restrs. and SS energy: 3.855 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2323.759886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.759886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.498959 (E_RNA) where: Base-Base interactions energy: -1582.458 where: short stacking energy: -681.890 Base-Backbone interact. energy: -3.806 local terms energy: -744.235464 where: bonds (distance) C4'-P energy: -159.451 bonds (distance) P-C4' energy: -122.788 flat angles C4'-P-C4' energy: -145.060 flat angles P-C4'-P energy: -105.507 tors. eta vs tors. theta energy: -211.429 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2207.516272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.516272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.585943 (E_RNA) where: Base-Base interactions energy: -1502.365 where: short stacking energy: -636.827 Base-Backbone interact. energy: 0.500 local terms energy: -707.721398 where: bonds (distance) C4'-P energy: -126.661 bonds (distance) P-C4' energy: -144.287 flat angles C4'-P-C4' energy: -150.696 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -198.050 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2216.512229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.512229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.160999 (E_RNA) where: Base-Base interactions energy: -1533.307 where: short stacking energy: -618.516 Base-Backbone interact. energy: -2.489 local terms energy: -685.364502 where: bonds (distance) C4'-P energy: -120.711 bonds (distance) P-C4' energy: -135.068 flat angles C4'-P-C4' energy: -149.883 flat angles P-C4'-P energy: -83.632 tors. eta vs tors. theta energy: -196.071 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2035.986740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.986740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.588348 (E_RNA) where: Base-Base interactions energy: -1388.593 where: short stacking energy: -575.703 Base-Backbone interact. energy: -0.242 local terms energy: -648.753341 where: bonds (distance) C4'-P energy: -120.859 bonds (distance) P-C4' energy: -132.652 flat angles C4'-P-C4' energy: -131.492 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -170.633 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1796.942137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.942137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.866834 (E_RNA) where: Base-Base interactions energy: -1172.745 where: short stacking energy: -519.396 Base-Backbone interact. energy: -1.047 local terms energy: -627.074324 where: bonds (distance) C4'-P energy: -110.615 bonds (distance) P-C4' energy: -133.462 flat angles C4'-P-C4' energy: -145.022 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -150.277 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1593.445537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.445537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.136207 (E_RNA) where: Base-Base interactions energy: -1032.064 where: short stacking energy: -463.479 Base-Backbone interact. energy: -2.062 local terms energy: -564.009879 where: bonds (distance) C4'-P energy: -118.912 bonds (distance) P-C4' energy: -118.038 flat angles C4'-P-C4' energy: -124.428 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -116.658 Dist. restrs. and SS energy: 4.691 (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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1429.097164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.097164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.651138 (E_RNA) where: Base-Base interactions energy: -942.345 where: short stacking energy: -408.607 Base-Backbone interact. energy: -2.525 local terms energy: -496.780921 where: bonds (distance) C4'-P energy: -111.926 bonds (distance) P-C4' energy: -114.486 flat angles C4'-P-C4' energy: -111.354 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: 12.554 (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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1401.394644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.394644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.012683 (E_RNA) where: Base-Base interactions energy: -917.723 where: short stacking energy: -361.274 Base-Backbone interact. energy: -3.285 local terms energy: -489.004934 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -114.159 flat angles C4'-P-C4' energy: -111.777 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1194.844352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.763172 (E_RNA) where: Base-Base interactions energy: -766.648 where: short stacking energy: -310.954 Base-Backbone interact. energy: 2.940 local terms energy: -451.055332 where: bonds (distance) C4'-P energy: -90.724 bonds (distance) P-C4' energy: -119.986 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 19.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2405.517666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.650604 (E_RNA) where: Base-Base interactions energy: -1636.667 where: short stacking energy: -705.350 Base-Backbone interact. energy: -1.504 local terms energy: -771.479034 where: bonds (distance) C4'-P energy: -140.130 bonds (distance) P-C4' energy: -136.454 flat angles C4'-P-C4' energy: -167.746 flat angles P-C4'-P energy: -100.224 tors. eta vs tors. theta energy: -226.926 Dist. restrs. and SS energy: 4.133 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2345.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.819766 (E_RNA) where: Base-Base interactions energy: -1608.710 where: short stacking energy: -680.073 Base-Backbone interact. energy: -3.417 local terms energy: -742.692709 where: bonds (distance) C4'-P energy: -138.934 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -157.197 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -212.605 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2198.503155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.503155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.634353 (E_RNA) where: Base-Base interactions energy: -1475.552 where: short stacking energy: -637.421 Base-Backbone interact. energy: 1.076 local terms energy: -727.159067 where: bonds (distance) C4'-P energy: -125.733 bonds (distance) P-C4' energy: -135.975 flat angles C4'-P-C4' energy: -156.473 flat angles P-C4'-P energy: -111.339 tors. eta vs tors. theta energy: -197.640 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2214.532948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.532948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.257480 (E_RNA) where: Base-Base interactions energy: -1543.808 where: short stacking energy: -637.134 Base-Backbone interact. energy: -2.870 local terms energy: -672.578988 where: bonds (distance) C4'-P energy: -107.036 bonds (distance) P-C4' energy: -125.032 flat angles C4'-P-C4' energy: -144.974 flat angles P-C4'-P energy: -95.655 tors. eta vs tors. theta energy: -199.882 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2071.064770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.064770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.898001 (E_RNA) where: Base-Base interactions energy: -1433.182 where: short stacking energy: -586.444 Base-Backbone interact. energy: -5.909 local terms energy: -632.807793 where: bonds (distance) C4'-P energy: -114.878 bonds (distance) P-C4' energy: -113.617 flat angles C4'-P-C4' energy: -137.333 flat angles P-C4'-P energy: -92.601 tors. eta vs tors. theta energy: -174.378 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1812.274152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.274152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.805126 (E_RNA) where: Base-Base interactions energy: -1190.726 where: short stacking energy: -548.096 Base-Backbone interact. energy: -0.295 local terms energy: -624.784208 where: bonds (distance) C4'-P energy: -130.313 bonds (distance) P-C4' energy: -131.078 flat angles C4'-P-C4' energy: -136.060 flat angles P-C4'-P energy: -79.148 tors. eta vs tors. theta energy: -148.186 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1694.332677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.332677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.436420 (E_RNA) where: Base-Base interactions energy: -1159.499 where: short stacking energy: -467.831 Base-Backbone interact. energy: 1.797 local terms energy: -538.734394 where: bonds (distance) C4'-P energy: -115.070 bonds (distance) P-C4' energy: -127.248 flat angles C4'-P-C4' energy: -114.433 flat angles P-C4'-P energy: -71.416 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1437.945403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.945403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.521237 (E_RNA) where: Base-Base interactions energy: -953.725 where: short stacking energy: -407.783 Base-Backbone interact. energy: -1.109 local terms energy: -487.686339 where: bonds (distance) C4'-P energy: -90.623 bonds (distance) P-C4' energy: -123.845 flat angles C4'-P-C4' energy: -108.497 flat angles P-C4'-P energy: -78.885 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1434.504625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.504625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.008439 (E_RNA) where: Base-Base interactions energy: -931.737 where: short stacking energy: -385.544 Base-Backbone interact. energy: -1.448 local terms energy: -516.824085 where: bonds (distance) C4'-P energy: -122.513 bonds (distance) P-C4' energy: -117.687 flat angles C4'-P-C4' energy: -112.201 flat angles P-C4'-P energy: -72.221 tors. eta vs tors. theta energy: -92.203 Dist. restrs. and SS energy: 15.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1220.485784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.485784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.378617 (E_RNA) where: Base-Base interactions energy: -778.103 where: short stacking energy: -335.682 Base-Backbone interact. energy: -3.406 local terms energy: -451.869650 where: bonds (distance) C4'-P energy: -109.565 bonds (distance) P-C4' energy: -120.898 flat angles C4'-P-C4' energy: -100.179 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 12.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2430.885392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.885392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.821659 (E_RNA) where: Base-Base interactions energy: -1647.199 where: short stacking energy: -722.120 Base-Backbone interact. energy: 1.654 local terms energy: -788.276332 where: bonds (distance) C4'-P energy: -162.694 bonds (distance) P-C4' energy: -150.190 flat angles C4'-P-C4' energy: -141.318 flat angles P-C4'-P energy: -104.265 tors. eta vs tors. theta energy: -229.809 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2314.133716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.133716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.914114 (E_RNA) where: Base-Base interactions energy: -1578.386 where: short stacking energy: -668.964 Base-Backbone interact. energy: -2.382 local terms energy: -742.146170 where: bonds (distance) C4'-P energy: -136.995 bonds (distance) P-C4' energy: -142.441 flat angles C4'-P-C4' energy: -152.448 flat angles P-C4'-P energy: -97.129 tors. eta vs tors. theta energy: -213.134 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2268.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.945972 (E_RNA) where: Base-Base interactions energy: -1567.066 where: short stacking energy: -633.773 Base-Backbone interact. energy: -0.319 local terms energy: -705.560738 where: bonds (distance) C4'-P energy: -133.403 bonds (distance) P-C4' energy: -120.177 flat angles C4'-P-C4' energy: -162.139 flat angles P-C4'-P energy: -94.295 tors. eta vs tors. theta energy: -195.546 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2123.533659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.533659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.981578 (E_RNA) where: Base-Base interactions energy: -1485.492 where: short stacking energy: -629.910 Base-Backbone interact. energy: -1.211 local terms energy: -640.278365 where: bonds (distance) C4'-P energy: -114.022 bonds (distance) P-C4' energy: -124.056 flat angles C4'-P-C4' energy: -138.460 flat angles P-C4'-P energy: -79.874 tors. eta vs tors. theta energy: -183.866 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2091.651648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.651648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.168111 (E_RNA) where: Base-Base interactions energy: -1422.296 where: short stacking energy: -595.580 Base-Backbone interact. energy: 1.389 local terms energy: -674.260663 where: bonds (distance) C4'-P energy: -132.972 bonds (distance) P-C4' energy: -125.084 flat angles C4'-P-C4' energy: -140.337 flat angles P-C4'-P energy: -96.608 tors. eta vs tors. theta energy: -179.260 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1830.574493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.574493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.955307 (E_RNA) where: Base-Base interactions energy: -1241.081 where: short stacking energy: -555.905 Base-Backbone interact. energy: 0.500 local terms energy: -592.374563 where: bonds (distance) C4'-P energy: -94.636 bonds (distance) P-C4' energy: -129.739 flat angles C4'-P-C4' energy: -139.839 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -154.724 Dist. restrs. and SS energy: 2.381 (S_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: 458 Temperature: 1.200000 Total energy: -1665.927101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.869689 (E_RNA) where: Base-Base interactions energy: -1091.928 where: short stacking energy: -485.914 Base-Backbone interact. energy: -2.245 local terms energy: -574.697356 where: bonds (distance) C4'-P energy: -124.504 bonds (distance) P-C4' energy: -119.228 flat angles C4'-P-C4' energy: -121.021 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -135.455 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1525.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.751104 (E_RNA) where: Base-Base interactions energy: -992.234 where: short stacking energy: -413.964 Base-Backbone interact. energy: 2.583 local terms energy: -539.100172 where: bonds (distance) C4'-P energy: -113.063 bonds (distance) P-C4' energy: -122.504 flat angles C4'-P-C4' energy: -116.985 flat angles P-C4'-P energy: -73.217 tors. eta vs tors. theta energy: -113.331 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1393.303309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.303309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.051319 (E_RNA) where: Base-Base interactions energy: -915.944 where: short stacking energy: -357.167 Base-Backbone interact. energy: -1.255 local terms energy: -485.852256 where: bonds (distance) C4'-P energy: -130.482 bonds (distance) P-C4' energy: -99.163 flat angles C4'-P-C4' energy: -116.256 flat angles P-C4'-P energy: -73.925 tors. eta vs tors. theta energy: -66.025 Dist. restrs. and SS energy: 9.748 (S_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: 458 Temperature: 1.350000 Total energy: -1278.791748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.791748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.471262 (E_RNA) where: Base-Base interactions energy: -809.209 where: short stacking energy: -331.895 Base-Backbone interact. energy: -1.093 local terms energy: -488.168888 where: bonds (distance) C4'-P energy: -113.445 bonds (distance) P-C4' energy: -113.817 flat angles C4'-P-C4' energy: -115.685 flat angles P-C4'-P energy: -76.255 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 19.680 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2415.556000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.556000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.607200 (E_RNA) where: Base-Base interactions energy: -1644.344 where: short stacking energy: -704.760 Base-Backbone interact. energy: -4.510 local terms energy: -767.753029 where: bonds (distance) C4'-P energy: -127.247 bonds (distance) P-C4' energy: -149.508 flat angles C4'-P-C4' energy: -155.430 flat angles P-C4'-P energy: -114.373 tors. eta vs tors. theta energy: -221.196 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2338.722520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.722520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.477295 (E_RNA) where: Base-Base interactions energy: -1616.567 where: short stacking energy: -663.052 Base-Backbone interact. energy: -7.275 local terms energy: -721.635122 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -124.644 flat angles C4'-P-C4' energy: -153.709 flat angles P-C4'-P energy: -100.956 tors. eta vs tors. theta energy: -219.899 Dist. restrs. and SS energy: 6.755 (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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2272.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.725285 (E_RNA) where: Base-Base interactions energy: -1578.476 where: short stacking energy: -654.378 Base-Backbone interact. energy: 2.548 local terms energy: -700.797280 where: bonds (distance) C4'-P energy: -125.453 bonds (distance) P-C4' energy: -130.891 flat angles C4'-P-C4' energy: -165.277 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -203.276 Dist. restrs. and SS energy: 3.774 (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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2118.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.657954 (E_RNA) where: Base-Base interactions energy: -1447.749 where: short stacking energy: -617.406 Base-Backbone interact. energy: -1.355 local terms energy: -676.553767 where: bonds (distance) C4'-P energy: -123.143 bonds (distance) P-C4' energy: -136.622 flat angles C4'-P-C4' energy: -152.216 flat angles P-C4'-P energy: -85.236 tors. eta vs tors. theta energy: -179.337 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2088.880426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.880426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.265945 (E_RNA) where: Base-Base interactions energy: -1426.444 where: short stacking energy: -591.566 Base-Backbone interact. energy: -2.610 local terms energy: -662.212738 where: bonds (distance) C4'-P energy: -133.465 bonds (distance) P-C4' energy: -110.046 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -192.699 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1799.240091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.240091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.874023 (E_RNA) where: Base-Base interactions energy: -1199.513 where: short stacking energy: -508.840 Base-Backbone interact. energy: -1.939 local terms energy: -599.422130 where: bonds (distance) C4'-P energy: -108.473 bonds (distance) P-C4' energy: -119.808 flat angles C4'-P-C4' energy: -147.659 flat angles P-C4'-P energy: -87.582 tors. eta vs tors. theta energy: -135.900 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1640.384327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.384327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.373079 (E_RNA) where: Base-Base interactions energy: -1077.530 where: short stacking energy: -449.749 Base-Backbone interact. energy: -4.988 local terms energy: -560.854613 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -124.450 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1457.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.581575 (E_RNA) where: Base-Base interactions energy: -951.276 where: short stacking energy: -417.905 Base-Backbone interact. energy: 0.312 local terms energy: -519.617549 where: bonds (distance) C4'-P energy: -117.286 bonds (distance) P-C4' energy: -110.764 flat angles C4'-P-C4' energy: -128.875 flat angles P-C4'-P energy: -65.127 tors. eta vs tors. theta energy: -97.565 Dist. restrs. and SS energy: 13.005 (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: 459 Temperature: 1.300000 Total energy: -1452.386505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.207525 (E_RNA) where: Base-Base interactions energy: -964.791 where: short stacking energy: -410.855 Base-Backbone interact. energy: 7.533 local terms energy: -499.949499 where: bonds (distance) C4'-P energy: -105.703 bonds (distance) P-C4' energy: -108.528 flat angles C4'-P-C4' energy: -101.656 flat angles P-C4'-P energy: -80.993 tors. eta vs tors. theta energy: -103.070 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1230.070767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.070767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.245715 (E_RNA) where: Base-Base interactions energy: -806.924 where: short stacking energy: -331.285 Base-Backbone interact. energy: -2.945 local terms energy: -426.377543 where: bonds (distance) C4'-P energy: -96.377 bonds (distance) P-C4' energy: -105.406 flat angles C4'-P-C4' energy: -104.390 flat angles P-C4'-P energy: -65.889 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 6.175 (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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2432.162101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.162101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.691137 (E_RNA) where: Base-Base interactions energy: -1669.247 where: short stacking energy: -701.414 Base-Backbone interact. energy: -1.813 local terms energy: -762.631400 where: bonds (distance) C4'-P energy: -143.774 bonds (distance) P-C4' energy: -139.460 flat angles C4'-P-C4' energy: -165.412 flat angles P-C4'-P energy: -100.812 tors. eta vs tors. theta energy: -213.173 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2330.600292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.600292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.737553 (E_RNA) where: Base-Base interactions energy: -1587.259 where: short stacking energy: -665.287 Base-Backbone interact. energy: -2.896 local terms energy: -747.582683 where: bonds (distance) C4'-P energy: -132.041 bonds (distance) P-C4' energy: -148.810 flat angles C4'-P-C4' energy: -148.462 flat angles P-C4'-P energy: -101.928 tors. eta vs tors. theta energy: -216.341 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2298.589901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.589901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.353216 (E_RNA) where: Base-Base interactions energy: -1571.383 where: short stacking energy: -648.220 Base-Backbone interact. energy: -5.520 local terms energy: -725.450297 where: bonds (distance) C4'-P energy: -143.146 bonds (distance) P-C4' energy: -125.985 flat angles C4'-P-C4' energy: -152.687 flat angles P-C4'-P energy: -100.922 tors. eta vs tors. theta energy: -202.711 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2134.510294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.510294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.090945 (E_RNA) where: Base-Base interactions energy: -1456.516 where: short stacking energy: -590.545 Base-Backbone interact. energy: -4.897 local terms energy: -678.677585 where: bonds (distance) C4'-P energy: -131.593 bonds (distance) P-C4' energy: -130.135 flat angles C4'-P-C4' energy: -137.087 flat angles P-C4'-P energy: -101.873 tors. eta vs tors. theta energy: -177.989 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2085.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.588220 (E_RNA) where: Base-Base interactions energy: -1446.877 where: short stacking energy: -598.365 Base-Backbone interact. energy: -4.708 local terms energy: -635.002948 where: bonds (distance) C4'-P energy: -94.100 bonds (distance) P-C4' energy: -129.312 flat angles C4'-P-C4' energy: -142.167 flat angles P-C4'-P energy: -88.429 tors. eta vs tors. theta energy: -180.994 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1793.422230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.422230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.388008 (E_RNA) where: Base-Base interactions energy: -1178.132 where: short stacking energy: -516.307 Base-Backbone interact. energy: -3.278 local terms energy: -614.978555 where: bonds (distance) C4'-P energy: -123.623 bonds (distance) P-C4' energy: -125.652 flat angles C4'-P-C4' energy: -133.318 flat angles P-C4'-P energy: -85.464 tors. eta vs tors. theta energy: -146.922 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1602.146156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.884370 (E_RNA) where: Base-Base interactions energy: -1042.728 where: short stacking energy: -439.963 Base-Backbone interact. energy: 3.586 local terms energy: -565.742597 where: bonds (distance) C4'-P energy: -125.891 bonds (distance) P-C4' energy: -130.666 flat angles C4'-P-C4' energy: -129.277 flat angles P-C4'-P energy: -80.710 tors. eta vs tors. theta energy: -99.198 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1490.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.282475 (E_RNA) where: Base-Base interactions energy: -947.759 where: short stacking energy: -410.752 Base-Backbone interact. energy: -4.380 local terms energy: -549.143718 where: bonds (distance) C4'-P energy: -111.204 bonds (distance) P-C4' energy: -134.919 flat angles C4'-P-C4' energy: -123.063 flat angles P-C4'-P energy: -81.660 tors. eta vs tors. theta energy: -98.298 Dist. restrs. and SS energy: 10.909 (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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1439.807523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.807523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.242840 (E_RNA) where: Base-Base interactions energy: -948.070 where: short stacking energy: -401.209 Base-Backbone interact. energy: -0.047 local terms energy: -496.125893 where: bonds (distance) C4'-P energy: -105.775 bonds (distance) P-C4' energy: -111.565 flat angles C4'-P-C4' energy: -125.576 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -93.899 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1321.185177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.185177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.074473 (E_RNA) where: Base-Base interactions energy: -869.109 where: short stacking energy: -335.920 Base-Backbone interact. energy: -4.003 local terms energy: -453.962494 where: bonds (distance) C4'-P energy: -118.547 bonds (distance) P-C4' energy: -104.772 flat angles C4'-P-C4' energy: -103.344 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: 5.889 (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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2397.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.318093 (E_RNA) where: Base-Base interactions energy: -1626.303 where: short stacking energy: -685.647 Base-Backbone interact. energy: -3.116 local terms energy: -769.898996 where: bonds (distance) C4'-P energy: -137.781 bonds (distance) P-C4' energy: -148.198 flat angles C4'-P-C4' energy: -155.777 flat angles P-C4'-P energy: -111.773 tors. eta vs tors. theta energy: -216.369 Dist. restrs. and SS energy: 1.843 (S_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: 461 Temperature: 0.950000 Total energy: -2369.308834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.308834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.459056 (E_RNA) where: Base-Base interactions energy: -1641.244 where: short stacking energy: -702.883 Base-Backbone interact. energy: 0.123 local terms energy: -736.338064 where: bonds (distance) C4'-P energy: -141.945 bonds (distance) P-C4' energy: -117.489 flat angles C4'-P-C4' energy: -168.620 flat angles P-C4'-P energy: -88.146 tors. eta vs tors. theta energy: -220.138 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2305.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.903632 (E_RNA) where: Base-Base interactions energy: -1619.749 where: short stacking energy: -662.828 Base-Backbone interact. energy: -3.820 local terms energy: -686.334194 where: bonds (distance) C4'-P energy: -126.709 bonds (distance) P-C4' energy: -113.081 flat angles C4'-P-C4' energy: -146.829 flat angles P-C4'-P energy: -94.822 tors. eta vs tors. theta energy: -204.894 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2136.501982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.501982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.343137 (E_RNA) where: Base-Base interactions energy: -1461.308 where: short stacking energy: -620.668 Base-Backbone interact. energy: -1.670 local terms energy: -679.365321 where: bonds (distance) C4'-P energy: -124.682 bonds (distance) P-C4' energy: -126.692 flat angles C4'-P-C4' energy: -148.148 flat angles P-C4'-P energy: -97.142 tors. eta vs tors. theta energy: -182.701 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2071.108381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.108381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.076403 (E_RNA) where: Base-Base interactions energy: -1375.820 where: short stacking energy: -571.403 Base-Backbone interact. energy: -1.613 local terms energy: -697.643698 where: bonds (distance) C4'-P energy: -131.603 bonds (distance) P-C4' energy: -134.982 flat angles C4'-P-C4' energy: -148.061 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -182.536 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1780.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.384804 (E_RNA) where: Base-Base interactions energy: -1159.560 where: short stacking energy: -502.839 Base-Backbone interact. energy: 2.322 local terms energy: -625.146610 where: bonds (distance) C4'-P energy: -128.002 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -137.870 flat angles P-C4'-P energy: -90.276 tors. eta vs tors. theta energy: -151.793 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1651.097507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.097507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.731655 (E_RNA) where: Base-Base interactions energy: -1099.079 where: short stacking energy: -468.705 Base-Backbone interact. energy: 0.172 local terms energy: -553.824635 where: bonds (distance) C4'-P energy: -128.327 bonds (distance) P-C4' energy: -111.441 flat angles C4'-P-C4' energy: -109.333 flat angles P-C4'-P energy: -70.915 tors. eta vs tors. theta energy: -133.808 Dist. restrs. and SS energy: 1.634 (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: 461 Temperature: 1.250000 Total energy: -1471.988501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.988501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.687198 (E_RNA) where: Base-Base interactions energy: -951.574 where: short stacking energy: -383.263 Base-Backbone interact. energy: 3.631 local terms energy: -531.744345 where: bonds (distance) C4'-P energy: -105.430 bonds (distance) P-C4' energy: -122.912 flat angles C4'-P-C4' energy: -135.696 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1441.685440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.685440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.837106 (E_RNA) where: Base-Base interactions energy: -978.602 where: short stacking energy: -415.010 Base-Backbone interact. energy: 2.684 local terms energy: -468.919054 where: bonds (distance) C4'-P energy: -87.172 bonds (distance) P-C4' energy: -108.495 flat angles C4'-P-C4' energy: -101.910 flat angles P-C4'-P energy: -66.084 tors. eta vs tors. theta energy: -105.258 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1371.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.465915 (E_RNA) where: Base-Base interactions energy: -892.567 where: short stacking energy: -389.908 Base-Backbone interact. energy: -1.391 local terms energy: -485.508325 where: bonds (distance) C4'-P energy: -105.973 bonds (distance) P-C4' energy: -105.654 flat angles C4'-P-C4' energy: -124.530 flat angles P-C4'-P energy: -64.975 tors. eta vs tors. theta energy: -84.377 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2427.007959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.007959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.498185 (E_RNA) where: Base-Base interactions energy: -1646.456 where: short stacking energy: -702.050 Base-Backbone interact. energy: -2.817 local terms energy: -779.225433 where: bonds (distance) C4'-P energy: -128.599 bonds (distance) P-C4' energy: -141.540 flat angles C4'-P-C4' energy: -164.092 flat angles P-C4'-P energy: -111.326 tors. eta vs tors. theta energy: -233.668 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2341.122278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.122278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.688859 (E_RNA) where: Base-Base interactions energy: -1605.798 where: short stacking energy: -688.247 Base-Backbone interact. energy: -6.812 local terms energy: -737.078537 where: bonds (distance) C4'-P energy: -127.459 bonds (distance) P-C4' energy: -125.017 flat angles C4'-P-C4' energy: -155.054 flat angles P-C4'-P energy: -107.249 tors. eta vs tors. theta energy: -222.299 Dist. restrs. and SS energy: 8.567 (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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2313.743440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.743440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.763396 (E_RNA) where: Base-Base interactions energy: -1600.229 where: short stacking energy: -638.227 Base-Backbone interact. energy: -4.280 local terms energy: -713.254155 where: bonds (distance) C4'-P energy: -137.618 bonds (distance) P-C4' energy: -131.857 flat angles C4'-P-C4' energy: -147.324 flat angles P-C4'-P energy: -89.699 tors. eta vs tors. theta energy: -206.757 Dist. restrs. and SS energy: 4.020 (S_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: 462 Temperature: 1.050000 Total energy: -2134.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.239932 (E_RNA) where: Base-Base interactions energy: -1457.941 where: short stacking energy: -629.288 Base-Backbone interact. energy: -5.787 local terms energy: -677.511819 where: bonds (distance) C4'-P energy: -127.465 bonds (distance) P-C4' energy: -119.862 flat angles C4'-P-C4' energy: -146.603 flat angles P-C4'-P energy: -102.396 tors. eta vs tors. theta energy: -181.185 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2065.168608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.168608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.901103 (E_RNA) where: Base-Base interactions energy: -1378.294 where: short stacking energy: -568.720 Base-Backbone interact. energy: -2.778 local terms energy: -685.828839 where: bonds (distance) C4'-P energy: -113.477 bonds (distance) P-C4' energy: -140.343 flat angles C4'-P-C4' energy: -154.933 flat angles P-C4'-P energy: -101.558 tors. eta vs tors. theta energy: -175.519 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1752.992235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.992235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.516587 (E_RNA) where: Base-Base interactions energy: -1144.987 where: short stacking energy: -515.628 Base-Backbone interact. energy: -2.232 local terms energy: -607.297189 where: bonds (distance) C4'-P energy: -128.764 bonds (distance) P-C4' energy: -113.427 flat angles C4'-P-C4' energy: -129.178 flat angles P-C4'-P energy: -97.355 tors. eta vs tors. theta energy: -138.573 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1721.577047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.577047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.997078 (E_RNA) where: Base-Base interactions energy: -1139.829 where: short stacking energy: -488.034 Base-Backbone interact. energy: -0.326 local terms energy: -582.842332 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -128.178 flat angles C4'-P-C4' energy: -118.972 flat angles P-C4'-P energy: -83.097 tors. eta vs tors. theta energy: -136.673 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1513.847296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.847296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.848718 (E_RNA) where: Base-Base interactions energy: -982.541 where: short stacking energy: -425.007 Base-Backbone interact. energy: -1.655 local terms energy: -537.652943 where: bonds (distance) C4'-P energy: -106.239 bonds (distance) P-C4' energy: -100.886 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -104.363 Dist. restrs. and SS energy: 8.001 (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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1377.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.791332 (E_RNA) where: Base-Base interactions energy: -883.341 where: short stacking energy: -376.189 Base-Backbone interact. energy: 1.335 local terms energy: -502.785918 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -116.476 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -104.935 Dist. restrs. and SS energy: 7.258 (S_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: 462 Temperature: 1.350000 Total energy: -1345.725704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.725704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.286970 (E_RNA) where: Base-Base interactions energy: -898.597 where: short stacking energy: -355.787 Base-Backbone interact. energy: -0.568 local terms energy: -451.121347 where: bonds (distance) C4'-P energy: -107.072 bonds (distance) P-C4' energy: -108.709 flat angles C4'-P-C4' energy: -109.526 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -70.627 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2372.453805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.453805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.145630 (E_RNA) where: Base-Base interactions energy: -1609.766 where: short stacking energy: -714.133 Base-Backbone interact. energy: -5.540 local terms energy: -759.839316 where: bonds (distance) C4'-P energy: -134.077 bonds (distance) P-C4' energy: -140.786 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -113.502 tors. eta vs tors. theta energy: -225.285 Dist. restrs. and SS energy: 2.692 (S_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: 463 Temperature: 0.950000 Total energy: -2359.216875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.216875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.875056 (E_RNA) where: Base-Base interactions energy: -1603.831 where: short stacking energy: -682.091 Base-Backbone interact. energy: -3.003 local terms energy: -763.041086 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -132.714 flat angles C4'-P-C4' energy: -150.200 flat angles P-C4'-P energy: -114.901 tors. eta vs tors. theta energy: -220.621 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2256.083506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.083506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.240035 (E_RNA) where: Base-Base interactions energy: -1545.888 where: short stacking energy: -636.343 Base-Backbone interact. energy: -1.212 local terms energy: -716.140218 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -135.414 flat angles C4'-P-C4' energy: -161.398 flat angles P-C4'-P energy: -104.534 tors. eta vs tors. theta energy: -197.404 Dist. restrs. and SS energy: 7.157 (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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2118.343600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.343600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.721511 (E_RNA) where: Base-Base interactions energy: -1449.064 where: short stacking energy: -605.452 Base-Backbone interact. energy: 4.080 local terms energy: -679.737897 where: bonds (distance) C4'-P energy: -130.801 bonds (distance) P-C4' energy: -115.163 flat angles C4'-P-C4' energy: -139.522 flat angles P-C4'-P energy: -100.752 tors. eta vs tors. theta energy: -193.500 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2102.320997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.320997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.139170 (E_RNA) where: Base-Base interactions energy: -1406.865 where: short stacking energy: -612.703 Base-Backbone interact. energy: -2.823 local terms energy: -694.450876 where: bonds (distance) C4'-P energy: -127.679 bonds (distance) P-C4' energy: -132.664 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -96.171 tors. eta vs tors. theta energy: -190.167 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1740.390354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.390354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.358075 (E_RNA) where: Base-Base interactions energy: -1161.874 where: short stacking energy: -511.837 Base-Backbone interact. energy: -2.259 local terms energy: -578.225262 where: bonds (distance) C4'-P energy: -107.789 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -128.701 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -138.020 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1666.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.937891 (E_RNA) where: Base-Base interactions energy: -1113.688 where: short stacking energy: -481.781 Base-Backbone interact. energy: 0.305 local terms energy: -555.554392 where: bonds (distance) C4'-P energy: -105.011 bonds (distance) P-C4' energy: -112.598 flat angles C4'-P-C4' energy: -129.159 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -132.810 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1503.065969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.065969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.953081 (E_RNA) where: Base-Base interactions energy: -1002.127 where: short stacking energy: -393.937 Base-Backbone interact. energy: -0.233 local terms energy: -506.593749 where: bonds (distance) C4'-P energy: -112.694 bonds (distance) P-C4' energy: -105.503 flat angles C4'-P-C4' energy: -114.215 flat angles P-C4'-P energy: -78.097 tors. eta vs tors. theta energy: -96.085 Dist. restrs. and SS energy: 5.887 (S_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: 463 Temperature: 1.300000 Total energy: -1347.326928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.326928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.246689 (E_RNA) where: Base-Base interactions energy: -890.917 where: short stacking energy: -419.680 Base-Backbone interact. energy: 9.990 local terms energy: -471.319360 where: bonds (distance) C4'-P energy: -105.920 bonds (distance) P-C4' energy: -100.327 flat angles C4'-P-C4' energy: -105.973 flat angles P-C4'-P energy: -66.078 tors. eta vs tors. theta energy: -93.021 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1333.886887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.691042 (E_RNA) where: Base-Base interactions energy: -882.565 where: short stacking energy: -366.993 Base-Backbone interact. energy: -2.454 local terms energy: -459.672205 where: bonds (distance) C4'-P energy: -95.243 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -126.297 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2417.133913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.133913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.985978 (E_RNA) where: Base-Base interactions energy: -1661.672 where: short stacking energy: -715.891 Base-Backbone interact. energy: -5.212 local terms energy: -753.102306 where: bonds (distance) C4'-P energy: -133.742 bonds (distance) P-C4' energy: -138.827 flat angles C4'-P-C4' energy: -148.943 flat angles P-C4'-P energy: -98.940 tors. eta vs tors. theta energy: -232.650 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2334.477287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.477287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.505616 (E_RNA) where: Base-Base interactions energy: -1599.044 where: short stacking energy: -679.432 Base-Backbone interact. energy: 0.969 local terms energy: -747.431482 where: bonds (distance) C4'-P energy: -135.047 bonds (distance) P-C4' energy: -140.975 flat angles C4'-P-C4' energy: -156.707 flat angles P-C4'-P energy: -102.099 tors. eta vs tors. theta energy: -212.603 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2271.321751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.321751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.301900 (E_RNA) where: Base-Base interactions energy: -1553.102 where: short stacking energy: -619.404 Base-Backbone interact. energy: -3.018 local terms energy: -722.182282 where: bonds (distance) C4'-P energy: -151.861 bonds (distance) P-C4' energy: -127.407 flat angles C4'-P-C4' energy: -154.529 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -196.040 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2124.686451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.686451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.969492 (E_RNA) where: Base-Base interactions energy: -1431.139 where: short stacking energy: -602.278 Base-Backbone interact. energy: -2.217 local terms energy: -696.613483 where: bonds (distance) C4'-P energy: -133.420 bonds (distance) P-C4' energy: -127.311 flat angles C4'-P-C4' energy: -158.399 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -180.097 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2067.658669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.658669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.366518 (E_RNA) where: Base-Base interactions energy: -1420.397 where: short stacking energy: -585.152 Base-Backbone interact. energy: -1.591 local terms energy: -650.378335 where: bonds (distance) C4'-P energy: -123.609 bonds (distance) P-C4' energy: -119.311 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -93.060 tors. eta vs tors. theta energy: -177.566 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1812.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.159111 (E_RNA) where: Base-Base interactions energy: -1189.012 where: short stacking energy: -525.062 Base-Backbone interact. energy: -0.627 local terms energy: -627.519437 where: bonds (distance) C4'-P energy: -116.980 bonds (distance) P-C4' energy: -128.715 flat angles C4'-P-C4' energy: -126.943 flat angles P-C4'-P energy: -102.052 tors. eta vs tors. theta energy: -152.829 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1686.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.800453 (E_RNA) where: Base-Base interactions energy: -1106.726 where: short stacking energy: -478.985 Base-Backbone interact. energy: -3.146 local terms energy: -578.929083 where: bonds (distance) C4'-P energy: -113.344 bonds (distance) P-C4' energy: -128.389 flat angles C4'-P-C4' energy: -115.816 flat angles P-C4'-P energy: -83.094 tors. eta vs tors. theta energy: -138.286 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1481.480114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.480114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.866769 (E_RNA) where: Base-Base interactions energy: -950.551 where: short stacking energy: -399.582 Base-Backbone interact. energy: -0.664 local terms energy: -537.651238 where: bonds (distance) C4'-P energy: -118.168 bonds (distance) P-C4' energy: -122.822 flat angles C4'-P-C4' energy: -132.960 flat angles P-C4'-P energy: -70.280 tors. eta vs tors. theta energy: -93.422 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1394.868185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.868185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.971097 (E_RNA) where: Base-Base interactions energy: -922.051 where: short stacking energy: -383.838 Base-Backbone interact. energy: -4.169 local terms energy: -479.751188 where: bonds (distance) C4'-P energy: -87.117 bonds (distance) P-C4' energy: -112.888 flat angles C4'-P-C4' energy: -126.301 flat angles P-C4'-P energy: -68.686 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1303.030297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.030297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.123268 (E_RNA) where: Base-Base interactions energy: -843.341 where: short stacking energy: -393.473 Base-Backbone interact. energy: 3.666 local terms energy: -477.447611 where: bonds (distance) C4'-P energy: -95.497 bonds (distance) P-C4' energy: -120.579 flat angles C4'-P-C4' energy: -104.744 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: 14.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2437.511297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.511297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.117145 (E_RNA) where: Base-Base interactions energy: -1675.168 where: short stacking energy: -702.532 Base-Backbone interact. energy: 1.813 local terms energy: -765.762263 where: bonds (distance) C4'-P energy: -138.292 bonds (distance) P-C4' energy: -141.971 flat angles C4'-P-C4' energy: -161.374 flat angles P-C4'-P energy: -107.984 tors. eta vs tors. theta energy: -216.142 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2290.467756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.467756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.086631 (E_RNA) where: Base-Base interactions energy: -1563.069 where: short stacking energy: -669.614 Base-Backbone interact. energy: -5.011 local terms energy: -734.006537 where: bonds (distance) C4'-P energy: -140.432 bonds (distance) P-C4' energy: -125.286 flat angles C4'-P-C4' energy: -154.484 flat angles P-C4'-P energy: -109.575 tors. eta vs tors. theta energy: -204.230 Dist. restrs. and SS energy: 11.619 (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: 465 Temperature: 1.000000 Total energy: -2284.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.567819 (E_RNA) where: Base-Base interactions energy: -1546.018 where: short stacking energy: -643.328 Base-Backbone interact. energy: -5.686 local terms energy: -738.864421 where: bonds (distance) C4'-P energy: -139.021 bonds (distance) P-C4' energy: -142.433 flat angles C4'-P-C4' energy: -157.835 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -206.364 Dist. restrs. and SS energy: 5.656 (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: 465 Temperature: 1.050000 Total energy: -2131.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.629255 (E_RNA) where: Base-Base interactions energy: -1488.693 where: short stacking energy: -639.613 Base-Backbone interact. energy: -2.227 local terms energy: -641.709128 where: bonds (distance) C4'-P energy: -112.653 bonds (distance) P-C4' energy: -119.639 flat angles C4'-P-C4' energy: -133.552 flat angles P-C4'-P energy: -84.532 tors. eta vs tors. theta energy: -191.333 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2061.486161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.674470 (E_RNA) where: Base-Base interactions energy: -1399.139 where: short stacking energy: -628.164 Base-Backbone interact. energy: 0.309 local terms energy: -669.844490 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -115.806 flat angles C4'-P-C4' energy: -138.571 flat angles P-C4'-P energy: -89.032 tors. eta vs tors. theta energy: -188.638 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1776.812279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.812279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.833604 (E_RNA) where: Base-Base interactions energy: -1177.143 where: short stacking energy: -514.141 Base-Backbone interact. energy: -2.839 local terms energy: -598.851109 where: bonds (distance) C4'-P energy: -118.339 bonds (distance) P-C4' energy: -129.941 flat angles C4'-P-C4' energy: -136.885 flat angles P-C4'-P energy: -75.529 tors. eta vs tors. theta energy: -138.157 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1693.100709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.100709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.815002 (E_RNA) where: Base-Base interactions energy: -1106.320 where: short stacking energy: -475.086 Base-Backbone interact. energy: -3.107 local terms energy: -585.388039 where: bonds (distance) C4'-P energy: -133.153 bonds (distance) P-C4' energy: -130.069 flat angles C4'-P-C4' energy: -118.557 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -133.576 Dist. restrs. and SS energy: 1.714 (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: 465 Temperature: 1.250000 Total energy: -1502.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.510267 (E_RNA) where: Base-Base interactions energy: -988.029 where: short stacking energy: -436.800 Base-Backbone interact. energy: 0.418 local terms energy: -522.899361 where: bonds (distance) C4'-P energy: -103.320 bonds (distance) P-C4' energy: -128.264 flat angles C4'-P-C4' energy: -109.078 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -110.120 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1435.480729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.480729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.800393 (E_RNA) where: Base-Base interactions energy: -927.996 where: short stacking energy: -374.466 Base-Backbone interact. energy: -1.161 local terms energy: -510.644194 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -126.263 flat angles C4'-P-C4' energy: -127.644 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 4.320 (S_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: 465 Temperature: 1.350000 Total energy: -1313.643685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.643685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.576271 (E_RNA) where: Base-Base interactions energy: -879.674 where: short stacking energy: -393.104 Base-Backbone interact. energy: -0.999 local terms energy: -449.903065 where: bonds (distance) C4'-P energy: -99.853 bonds (distance) P-C4' energy: -104.457 flat angles C4'-P-C4' energy: -102.058 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2443.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.303165 (E_RNA) where: Base-Base interactions energy: -1682.511 where: short stacking energy: -720.092 Base-Backbone interact. energy: -4.680 local terms energy: -758.112216 where: bonds (distance) C4'-P energy: -123.617 bonds (distance) P-C4' energy: -138.522 flat angles C4'-P-C4' energy: -151.915 flat angles P-C4'-P energy: -110.876 tors. eta vs tors. theta energy: -233.182 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2338.218558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.218558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.934556 (E_RNA) where: Base-Base interactions energy: -1588.895 where: short stacking energy: -652.242 Base-Backbone interact. energy: -4.994 local terms energy: -759.045191 where: bonds (distance) C4'-P energy: -131.405 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -160.206 flat angles P-C4'-P energy: -108.340 tors. eta vs tors. theta energy: -218.735 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2244.483979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.483979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.152616 (E_RNA) where: Base-Base interactions energy: -1561.649 where: short stacking energy: -642.042 Base-Backbone interact. energy: 0.359 local terms energy: -690.862596 where: bonds (distance) C4'-P energy: -134.212 bonds (distance) P-C4' energy: -120.234 flat angles C4'-P-C4' energy: -151.251 flat angles P-C4'-P energy: -89.294 tors. eta vs tors. theta energy: -195.871 Dist. restrs. and SS energy: 7.669 (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: 466 Temperature: 1.050000 Total energy: -2149.583284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.583284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.897840 (E_RNA) where: Base-Base interactions energy: -1451.270 where: short stacking energy: -600.603 Base-Backbone interact. energy: -3.009 local terms energy: -696.618571 where: bonds (distance) C4'-P energy: -141.646 bonds (distance) P-C4' energy: -127.253 flat angles C4'-P-C4' energy: -144.827 flat angles P-C4'-P energy: -94.274 tors. eta vs tors. theta energy: -188.619 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2078.823560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.823560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.287637 (E_RNA) where: Base-Base interactions energy: -1401.445 where: short stacking energy: -622.512 Base-Backbone interact. energy: 1.611 local terms energy: -683.454225 where: bonds (distance) C4'-P energy: -120.954 bonds (distance) P-C4' energy: -142.400 flat angles C4'-P-C4' energy: -133.556 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -199.102 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1788.850103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.850103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.337266 (E_RNA) where: Base-Base interactions energy: -1153.901 where: short stacking energy: -502.977 Base-Backbone interact. energy: 4.272 local terms energy: -641.708546 where: bonds (distance) C4'-P energy: -119.740 bonds (distance) P-C4' energy: -142.015 flat angles C4'-P-C4' energy: -135.616 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -158.405 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1660.940766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.940766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.369729 (E_RNA) where: Base-Base interactions energy: -1111.226 where: short stacking energy: -465.558 Base-Backbone interact. energy: -2.531 local terms energy: -548.612031 where: bonds (distance) C4'-P energy: -92.368 bonds (distance) P-C4' energy: -118.059 flat angles C4'-P-C4' energy: -142.884 flat angles P-C4'-P energy: -82.200 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1480.275984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.275984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.753984 (E_RNA) where: Base-Base interactions energy: -933.087 where: short stacking energy: -408.005 Base-Backbone interact. energy: -3.927 local terms energy: -547.739352 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -137.069 flat angles C4'-P-C4' energy: -131.144 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -102.044 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1391.252708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.807818 (E_RNA) where: Base-Base interactions energy: -888.482 where: short stacking energy: -346.009 Base-Backbone interact. energy: -0.746 local terms energy: -504.579926 where: bonds (distance) C4'-P energy: -130.737 bonds (distance) P-C4' energy: -110.789 flat angles C4'-P-C4' energy: -107.744 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -88.383 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1236.030799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.030799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.785979 (E_RNA) where: Base-Base interactions energy: -781.994 where: short stacking energy: -322.651 Base-Backbone interact. energy: 1.190 local terms energy: -470.982479 where: bonds (distance) C4'-P energy: -98.579 bonds (distance) P-C4' energy: -126.239 flat angles C4'-P-C4' energy: -113.782 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 15.755 (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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2444.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.222880 (E_RNA) where: Base-Base interactions energy: -1661.472 where: short stacking energy: -713.962 Base-Backbone interact. energy: -3.263 local terms energy: -781.487914 where: bonds (distance) C4'-P energy: -141.439 bonds (distance) P-C4' energy: -133.794 flat angles C4'-P-C4' energy: -162.209 flat angles P-C4'-P energy: -123.487 tors. eta vs tors. theta energy: -220.559 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2335.051597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.051597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.439912 (E_RNA) where: Base-Base interactions energy: -1576.279 where: short stacking energy: -677.236 Base-Backbone interact. energy: -6.991 local terms energy: -766.169554 where: bonds (distance) C4'-P energy: -142.463 bonds (distance) P-C4' energy: -147.170 flat angles C4'-P-C4' energy: -161.148 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -212.215 Dist. restrs. and SS energy: 14.388 (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: 467 Temperature: 1.000000 Total energy: -2288.354847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.354847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.855202 (E_RNA) where: Base-Base interactions energy: -1586.444 where: short stacking energy: -675.278 Base-Backbone interact. energy: -6.164 local terms energy: -703.246974 where: bonds (distance) C4'-P energy: -117.917 bonds (distance) P-C4' energy: -136.207 flat angles C4'-P-C4' energy: -163.416 flat angles P-C4'-P energy: -83.050 tors. eta vs tors. theta energy: -202.657 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2158.240618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.982435 (E_RNA) where: Base-Base interactions energy: -1465.268 where: short stacking energy: -612.778 Base-Backbone interact. energy: -2.945 local terms energy: -691.768551 where: bonds (distance) C4'-P energy: -124.659 bonds (distance) P-C4' energy: -125.681 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -99.006 tors. eta vs tors. theta energy: -193.441 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2048.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.136014 (E_RNA) where: Base-Base interactions energy: -1386.206 where: short stacking energy: -562.716 Base-Backbone interact. energy: 3.263 local terms energy: -673.193217 where: bonds (distance) C4'-P energy: -123.656 bonds (distance) P-C4' energy: -132.117 flat angles C4'-P-C4' energy: -145.554 flat angles P-C4'-P energy: -95.215 tors. eta vs tors. theta energy: -176.651 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1803.369948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.369948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.916205 (E_RNA) where: Base-Base interactions energy: -1208.468 where: short stacking energy: -516.232 Base-Backbone interact. energy: -3.121 local terms energy: -596.326997 where: bonds (distance) C4'-P energy: -124.104 bonds (distance) P-C4' energy: -128.337 flat angles C4'-P-C4' energy: -126.917 flat angles P-C4'-P energy: -91.055 tors. eta vs tors. theta energy: -125.913 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1585.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.101062 (E_RNA) where: Base-Base interactions energy: -1050.117 where: short stacking energy: -464.495 Base-Backbone interact. energy: 1.946 local terms energy: -542.930851 where: bonds (distance) C4'-P energy: -113.567 bonds (distance) P-C4' energy: -103.523 flat angles C4'-P-C4' energy: -128.658 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -117.955 Dist. restrs. and SS energy: 5.333 (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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1502.146554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.146554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.143580 (E_RNA) where: Base-Base interactions energy: -974.605 where: short stacking energy: -414.667 Base-Backbone interact. energy: 2.960 local terms energy: -535.498789 where: bonds (distance) C4'-P energy: -103.692 bonds (distance) P-C4' energy: -123.645 flat angles C4'-P-C4' energy: -134.988 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -118.051 Dist. restrs. and SS energy: 4.997 (S_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: -1416.748263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.748263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.281754 (E_RNA) where: Base-Base interactions energy: -918.951 where: short stacking energy: -385.590 Base-Backbone interact. energy: -1.393 local terms energy: -504.937674 where: bonds (distance) C4'-P energy: -110.640 bonds (distance) P-C4' energy: -130.300 flat angles C4'-P-C4' energy: -120.207 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1247.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.357775 (E_RNA) where: Base-Base interactions energy: -820.083 where: short stacking energy: -360.212 Base-Backbone interact. energy: -1.388 local terms energy: -445.886734 where: bonds (distance) C4'-P energy: -116.386 bonds (distance) P-C4' energy: -101.628 flat angles C4'-P-C4' energy: -110.213 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 20.050 (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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2409.155184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.155184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.925846 (E_RNA) where: Base-Base interactions energy: -1638.524 where: short stacking energy: -745.767 Base-Backbone interact. energy: -4.249 local terms energy: -768.153119 where: bonds (distance) C4'-P energy: -132.570 bonds (distance) P-C4' energy: -126.730 flat angles C4'-P-C4' energy: -174.478 flat angles P-C4'-P energy: -104.327 tors. eta vs tors. theta energy: -230.047 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2351.842411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.842411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.750184 (E_RNA) where: Base-Base interactions energy: -1594.680 where: short stacking energy: -681.889 Base-Backbone interact. energy: -3.153 local terms energy: -767.916897 where: bonds (distance) C4'-P energy: -136.842 bonds (distance) P-C4' energy: -129.847 flat angles C4'-P-C4' energy: -156.736 flat angles P-C4'-P energy: -113.263 tors. eta vs tors. theta energy: -231.229 Dist. restrs. and SS energy: 13.908 (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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2273.297078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.297078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.066233 (E_RNA) where: Base-Base interactions energy: -1572.660 where: short stacking energy: -643.915 Base-Backbone interact. energy: -3.940 local terms energy: -705.466763 where: bonds (distance) C4'-P energy: -124.465 bonds (distance) P-C4' energy: -137.095 flat angles C4'-P-C4' energy: -143.211 flat angles P-C4'-P energy: -101.348 tors. eta vs tors. theta energy: -199.349 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2106.668110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.668110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.874763 (E_RNA) where: Base-Base interactions energy: -1419.608 where: short stacking energy: -594.568 Base-Backbone interact. energy: 4.583 local terms energy: -693.849001 where: bonds (distance) C4'-P energy: -116.695 bonds (distance) P-C4' energy: -137.580 flat angles C4'-P-C4' energy: -158.353 flat angles P-C4'-P energy: -89.808 tors. eta vs tors. theta energy: -191.412 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2055.698707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.698707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.048144 (E_RNA) where: Base-Base interactions energy: -1387.284 where: short stacking energy: -608.685 Base-Backbone interact. energy: -3.326 local terms energy: -672.438718 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -152.286 flat angles P-C4'-P energy: -98.414 tors. eta vs tors. theta energy: -179.486 Dist. restrs. and SS energy: 7.349 (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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1757.230255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.230255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.217202 (E_RNA) where: Base-Base interactions energy: -1162.557 where: short stacking energy: -496.010 Base-Backbone interact. energy: -2.638 local terms energy: -595.022062 where: bonds (distance) C4'-P energy: -114.768 bonds (distance) P-C4' energy: -139.127 flat angles C4'-P-C4' energy: -139.866 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -144.781 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1664.489388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.131696 (E_RNA) where: Base-Base interactions energy: -1120.914 where: short stacking energy: -461.965 Base-Backbone interact. energy: 10.177 local terms energy: -555.394436 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -115.399 flat angles C4'-P-C4' energy: -110.032 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -128.025 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1551.446137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.446137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.902156 (E_RNA) where: Base-Base interactions energy: -1022.684 where: short stacking energy: -447.284 Base-Backbone interact. energy: -1.428 local terms energy: -529.789882 where: bonds (distance) C4'-P energy: -104.528 bonds (distance) P-C4' energy: -107.857 flat angles C4'-P-C4' energy: -137.791 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -113.621 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1466.709446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.709446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.838306 (E_RNA) where: Base-Base interactions energy: -969.916 where: short stacking energy: -417.470 Base-Backbone interact. energy: -1.243 local terms energy: -498.679010 where: bonds (distance) C4'-P energy: -104.070 bonds (distance) P-C4' energy: -114.735 flat angles C4'-P-C4' energy: -117.041 flat angles P-C4'-P energy: -65.525 tors. eta vs tors. theta energy: -97.308 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1224.267092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.084332 (E_RNA) where: Base-Base interactions energy: -798.150 where: short stacking energy: -330.974 Base-Backbone interact. energy: -5.896 local terms energy: -434.037985 where: bonds (distance) C4'-P energy: -92.896 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: 13.817 (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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2438.471156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.471156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.183492 (E_RNA) where: Base-Base interactions energy: -1674.011 where: short stacking energy: -706.785 Base-Backbone interact. energy: -1.417 local terms energy: -764.755677 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -146.740 flat angles C4'-P-C4' energy: -151.419 flat angles P-C4'-P energy: -114.473 tors. eta vs tors. theta energy: -219.807 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2349.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.462250 (E_RNA) where: Base-Base interactions energy: -1611.427 where: short stacking energy: -687.788 Base-Backbone interact. energy: -7.382 local terms energy: -743.653438 where: bonds (distance) C4'-P energy: -136.453 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -152.183 flat angles P-C4'-P energy: -108.790 tors. eta vs tors. theta energy: -204.214 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2270.374511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.374511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.304617 (E_RNA) where: Base-Base interactions energy: -1555.816 where: short stacking energy: -657.845 Base-Backbone interact. energy: 1.367 local terms energy: -722.856417 where: bonds (distance) C4'-P energy: -132.848 bonds (distance) P-C4' energy: -135.929 flat angles C4'-P-C4' energy: -152.728 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -208.906 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2122.173519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.173519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.659552 (E_RNA) where: Base-Base interactions energy: -1440.069 where: short stacking energy: -587.073 Base-Backbone interact. energy: -1.780 local terms energy: -681.811090 where: bonds (distance) C4'-P energy: -136.032 bonds (distance) P-C4' energy: -119.658 flat angles C4'-P-C4' energy: -155.797 flat angles P-C4'-P energy: -97.152 tors. eta vs tors. theta energy: -173.171 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1996.487485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.487485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.678251 (E_RNA) where: Base-Base interactions energy: -1360.574 where: short stacking energy: -570.580 Base-Backbone interact. energy: -0.706 local terms energy: -642.397994 where: bonds (distance) C4'-P energy: -115.391 bonds (distance) P-C4' energy: -118.970 flat angles C4'-P-C4' energy: -145.450 flat angles P-C4'-P energy: -97.118 tors. eta vs tors. theta energy: -165.469 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1703.894980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.894980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.923228 (E_RNA) where: Base-Base interactions energy: -1125.280 where: short stacking energy: -476.328 Base-Backbone interact. energy: -0.803 local terms energy: -582.839460 where: bonds (distance) C4'-P energy: -120.596 bonds (distance) P-C4' energy: -112.830 flat angles C4'-P-C4' energy: -131.114 flat angles P-C4'-P energy: -80.126 tors. eta vs tors. theta energy: -138.173 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1622.738415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.738415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.570366 (E_RNA) where: Base-Base interactions energy: -1066.884 where: short stacking energy: -490.127 Base-Backbone interact. energy: 3.200 local terms energy: -563.886417 where: bonds (distance) C4'-P energy: -107.202 bonds (distance) P-C4' energy: -113.941 flat angles C4'-P-C4' energy: -125.496 flat angles P-C4'-P energy: -84.944 tors. eta vs tors. theta energy: -132.304 Dist. restrs. and SS energy: 4.832 (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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1552.226969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.226969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.995398 (E_RNA) where: Base-Base interactions energy: -1001.605 where: short stacking energy: -463.827 Base-Backbone interact. energy: -0.296 local terms energy: -558.093858 where: bonds (distance) C4'-P energy: -122.445 bonds (distance) P-C4' energy: -99.040 flat angles C4'-P-C4' energy: -136.188 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -122.301 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1440.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.973098 (E_RNA) where: Base-Base interactions energy: -931.624 where: short stacking energy: -382.507 Base-Backbone interact. energy: -0.548 local terms energy: -516.801435 where: bonds (distance) C4'-P energy: -121.163 bonds (distance) P-C4' energy: -114.100 flat angles C4'-P-C4' energy: -122.966 flat angles P-C4'-P energy: -72.414 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1231.726910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.726910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.686429 (E_RNA) where: Base-Base interactions energy: -801.140 where: short stacking energy: -327.082 Base-Backbone interact. energy: -0.511 local terms energy: -447.035435 where: bonds (distance) C4'-P energy: -95.835 bonds (distance) P-C4' energy: -111.599 flat angles C4'-P-C4' energy: -107.159 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2450.650312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.650312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.789990 (E_RNA) where: Base-Base interactions energy: -1681.371 where: short stacking energy: -711.426 Base-Backbone interact. energy: -4.939 local terms energy: -765.480449 where: bonds (distance) C4'-P energy: -145.357 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -160.245 flat angles P-C4'-P energy: -114.336 tors. eta vs tors. theta energy: -227.348 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2303.069119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.069119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.173599 (E_RNA) where: Base-Base interactions energy: -1571.419 where: short stacking energy: -670.226 Base-Backbone interact. energy: -5.374 local terms energy: -736.380491 where: bonds (distance) C4'-P energy: -127.136 bonds (distance) P-C4' energy: -135.940 flat angles C4'-P-C4' energy: -157.648 flat angles P-C4'-P energy: -107.557 tors. eta vs tors. theta energy: -208.100 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2274.035544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.035544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.431805 (E_RNA) where: Base-Base interactions energy: -1578.552 where: short stacking energy: -626.765 Base-Backbone interact. energy: -3.695 local terms energy: -703.184778 where: bonds (distance) C4'-P energy: -127.396 bonds (distance) P-C4' energy: -132.140 flat angles C4'-P-C4' energy: -151.511 flat angles P-C4'-P energy: -90.678 tors. eta vs tors. theta energy: -201.459 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2151.873928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.873928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.951784 (E_RNA) where: Base-Base interactions energy: -1450.008 where: short stacking energy: -615.955 Base-Backbone interact. energy: -0.620 local terms energy: -705.323779 where: bonds (distance) C4'-P energy: -138.014 bonds (distance) P-C4' energy: -130.127 flat angles C4'-P-C4' energy: -150.199 flat angles P-C4'-P energy: -91.697 tors. eta vs tors. theta energy: -195.287 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2027.795846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.795846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.968471 (E_RNA) where: Base-Base interactions energy: -1379.780 where: short stacking energy: -582.565 Base-Backbone interact. energy: -1.731 local terms energy: -653.456655 where: bonds (distance) C4'-P energy: -124.855 bonds (distance) P-C4' energy: -128.289 flat angles C4'-P-C4' energy: -143.868 flat angles P-C4'-P energy: -88.169 tors. eta vs tors. theta energy: -168.275 Dist. restrs. and SS energy: 7.173 (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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1727.466008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.466008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.983054 (E_RNA) where: Base-Base interactions energy: -1121.493 where: short stacking energy: -482.948 Base-Backbone interact. energy: 0.157 local terms energy: -608.646824 where: bonds (distance) C4'-P energy: -122.944 bonds (distance) P-C4' energy: -130.504 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -86.860 tors. eta vs tors. theta energy: -135.632 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1610.091970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.091970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.945540 (E_RNA) where: Base-Base interactions energy: -1014.443 where: short stacking energy: -426.999 Base-Backbone interact. energy: 0.064 local terms energy: -605.566202 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -125.670 flat angles C4'-P-C4' energy: -124.604 flat angles P-C4'-P energy: -99.749 tors. eta vs tors. theta energy: -119.060 Dist. restrs. and SS energy: 9.854 (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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1508.756914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.756914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.624287 (E_RNA) where: Base-Base interactions energy: -967.455 where: short stacking energy: -429.995 Base-Backbone interact. energy: 1.504 local terms energy: -548.673159 where: bonds (distance) C4'-P energy: -123.252 bonds (distance) P-C4' energy: -110.733 flat angles C4'-P-C4' energy: -119.361 flat angles P-C4'-P energy: -72.012 tors. eta vs tors. theta energy: -123.315 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1296.396694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.396694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.334603 (E_RNA) where: Base-Base interactions energy: -861.380 where: short stacking energy: -343.838 Base-Backbone interact. energy: 6.108 local terms energy: -454.062213 where: bonds (distance) C4'-P energy: -92.488 bonds (distance) P-C4' energy: -94.229 flat angles C4'-P-C4' energy: -119.800 flat angles P-C4'-P energy: -80.412 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1259.826606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.826606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.582392 (E_RNA) where: Base-Base interactions energy: -859.478 where: short stacking energy: -378.309 Base-Backbone interact. energy: -1.271 local terms energy: -419.833536 where: bonds (distance) C4'-P energy: -105.711 bonds (distance) P-C4' energy: -117.726 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -55.258 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 20.756 (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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2435.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.546113 (E_RNA) where: Base-Base interactions energy: -1695.045 where: short stacking energy: -713.254 Base-Backbone interact. energy: -3.309 local terms energy: -738.192095 where: bonds (distance) C4'-P energy: -127.780 bonds (distance) P-C4' energy: -136.728 flat angles C4'-P-C4' energy: -159.511 flat angles P-C4'-P energy: -103.025 tors. eta vs tors. theta energy: -211.148 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2318.404683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.404683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.067431 (E_RNA) where: Base-Base interactions energy: -1597.820 where: short stacking energy: -687.294 Base-Backbone interact. energy: -1.903 local terms energy: -729.343833 where: bonds (distance) C4'-P energy: -132.918 bonds (distance) P-C4' energy: -138.828 flat angles C4'-P-C4' energy: -150.295 flat angles P-C4'-P energy: -92.788 tors. eta vs tors. theta energy: -214.515 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2264.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.988078 (E_RNA) where: Base-Base interactions energy: -1577.913 where: short stacking energy: -649.833 Base-Backbone interact. energy: -5.586 local terms energy: -697.489112 where: bonds (distance) C4'-P energy: -139.438 bonds (distance) P-C4' energy: -132.181 flat angles C4'-P-C4' energy: -145.022 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -193.523 Dist. restrs. and SS energy: 16.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2114.841504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.841504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.555391 (E_RNA) where: Base-Base interactions energy: -1417.171 where: short stacking energy: -590.187 Base-Backbone interact. energy: -2.810 local terms energy: -697.573768 where: bonds (distance) C4'-P energy: -142.148 bonds (distance) P-C4' energy: -130.358 flat angles C4'-P-C4' energy: -133.173 flat angles P-C4'-P energy: -98.963 tors. eta vs tors. theta energy: -192.932 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2046.802446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.802446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.201360 (E_RNA) where: Base-Base interactions energy: -1385.868 where: short stacking energy: -578.373 Base-Backbone interact. energy: 0.354 local terms energy: -664.687332 where: bonds (distance) C4'-P energy: -121.735 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -147.064 flat angles P-C4'-P energy: -94.840 tors. eta vs tors. theta energy: -168.834 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1706.445056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.445056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.871180 (E_RNA) where: Base-Base interactions energy: -1125.134 where: short stacking energy: -486.127 Base-Backbone interact. energy: 0.878 local terms energy: -584.615720 where: bonds (distance) C4'-P energy: -107.916 bonds (distance) P-C4' energy: -124.266 flat angles C4'-P-C4' energy: -132.090 flat angles P-C4'-P energy: -102.952 tors. eta vs tors. theta energy: -117.391 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1548.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.798363 (E_RNA) where: Base-Base interactions energy: -997.711 where: short stacking energy: -427.905 Base-Backbone interact. energy: 1.348 local terms energy: -558.435588 where: bonds (distance) C4'-P energy: -111.432 bonds (distance) P-C4' energy: -125.325 flat angles C4'-P-C4' energy: -129.798 flat angles P-C4'-P energy: -78.679 tors. eta vs tors. theta energy: -113.201 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1574.587944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.587944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.210028 (E_RNA) where: Base-Base interactions energy: -1020.854 where: short stacking energy: -436.980 Base-Backbone interact. energy: -0.437 local terms energy: -560.918417 where: bonds (distance) C4'-P energy: -119.296 bonds (distance) P-C4' energy: -127.669 flat angles C4'-P-C4' energy: -117.246 flat angles P-C4'-P energy: -89.282 tors. eta vs tors. theta energy: -107.426 Dist. restrs. and SS energy: 7.622 (S_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: 471 Temperature: 1.300000 Total energy: -1394.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.107885 (E_RNA) where: Base-Base interactions energy: -884.151 where: short stacking energy: -362.244 Base-Backbone interact. energy: -1.639 local terms energy: -520.318226 where: bonds (distance) C4'-P energy: -124.394 bonds (distance) P-C4' energy: -128.991 flat angles C4'-P-C4' energy: -114.926 flat angles P-C4'-P energy: -81.686 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 11.836 (S_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: 471 Temperature: 1.350000 Total energy: -1340.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.245220 (E_RNA) where: Base-Base interactions energy: -885.461 where: short stacking energy: -401.012 Base-Backbone interact. energy: 2.437 local terms energy: -467.221647 where: bonds (distance) C4'-P energy: -102.528 bonds (distance) P-C4' energy: -105.077 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -65.122 tors. eta vs tors. theta energy: -107.058 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2419.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.001220 (E_RNA) where: Base-Base interactions energy: -1664.746 where: short stacking energy: -706.032 Base-Backbone interact. energy: 0.837 local terms energy: -757.091657 where: bonds (distance) C4'-P energy: -132.514 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -163.654 flat angles P-C4'-P energy: -111.701 tors. eta vs tors. theta energy: -221.928 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2300.051098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.051098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.089718 (E_RNA) where: Base-Base interactions energy: -1563.157 where: short stacking energy: -680.366 Base-Backbone interact. energy: -5.774 local terms energy: -739.158343 where: bonds (distance) C4'-P energy: -126.356 bonds (distance) P-C4' energy: -138.110 flat angles C4'-P-C4' energy: -162.556 flat angles P-C4'-P energy: -103.720 tors. eta vs tors. theta energy: -208.416 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2315.799258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.799258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.346591 (E_RNA) where: Base-Base interactions energy: -1622.915 where: short stacking energy: -655.277 Base-Backbone interact. energy: -4.309 local terms energy: -701.122515 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -127.297 flat angles C4'-P-C4' energy: -160.566 flat angles P-C4'-P energy: -82.290 tors. eta vs tors. theta energy: -200.434 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2132.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.213369 (E_RNA) where: Base-Base interactions energy: -1439.127 where: short stacking energy: -606.090 Base-Backbone interact. energy: -1.310 local terms energy: -694.776157 where: bonds (distance) C4'-P energy: -127.132 bonds (distance) P-C4' energy: -125.704 flat angles C4'-P-C4' energy: -152.243 flat angles P-C4'-P energy: -99.794 tors. eta vs tors. theta energy: -189.904 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2040.888928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.888928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.306035 (E_RNA) where: Base-Base interactions energy: -1370.037 where: short stacking energy: -580.561 Base-Backbone interact. energy: 8.315 local terms energy: -686.584377 where: bonds (distance) C4'-P energy: -131.642 bonds (distance) P-C4' energy: -138.541 flat angles C4'-P-C4' energy: -140.263 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -173.444 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1730.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.791343 (E_RNA) where: Base-Base interactions energy: -1132.007 where: short stacking energy: -488.772 Base-Backbone interact. energy: -2.339 local terms energy: -598.445567 where: bonds (distance) C4'-P energy: -123.429 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -130.971 flat angles P-C4'-P energy: -91.735 tors. eta vs tors. theta energy: -127.360 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1535.949018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.949018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.308303 (E_RNA) where: Base-Base interactions energy: -1010.286 where: short stacking energy: -432.544 Base-Backbone interact. energy: -0.870 local terms energy: -529.152189 where: bonds (distance) C4'-P energy: -112.968 bonds (distance) P-C4' energy: -110.066 flat angles C4'-P-C4' energy: -127.758 flat angles P-C4'-P energy: -76.970 tors. eta vs tors. theta energy: -101.391 Dist. restrs. and SS energy: 4.359 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1635.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.712826 (E_RNA) where: Base-Base interactions energy: -1083.828 where: short stacking energy: -484.254 Base-Backbone interact. energy: -3.881 local terms energy: -552.003842 where: bonds (distance) C4'-P energy: -120.426 bonds (distance) P-C4' energy: -120.878 flat angles C4'-P-C4' energy: -134.198 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -116.567 Dist. restrs. and SS energy: 4.044 (S_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: 472 Temperature: 1.300000 Total energy: -1390.564018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.564018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.310920 (E_RNA) where: Base-Base interactions energy: -869.231 where: short stacking energy: -403.686 Base-Backbone interact. energy: 0.192 local terms energy: -535.272327 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -129.359 flat angles C4'-P-C4' energy: -125.556 flat angles P-C4'-P energy: -67.799 tors. eta vs tors. theta energy: -113.911 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1339.720594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.343648 (E_RNA) where: Base-Base interactions energy: -857.946 where: short stacking energy: -356.046 Base-Backbone interact. energy: -0.106 local terms energy: -489.291842 where: bonds (distance) C4'-P energy: -97.767 bonds (distance) P-C4' energy: -108.859 flat angles C4'-P-C4' energy: -118.131 flat angles P-C4'-P energy: -71.229 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2421.135619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.135619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.686342 (E_RNA) where: Base-Base interactions energy: -1654.463 where: short stacking energy: -709.932 Base-Backbone interact. energy: -0.242 local terms energy: -767.980965 where: bonds (distance) C4'-P energy: -151.095 bonds (distance) P-C4' energy: -139.218 flat angles C4'-P-C4' energy: -147.568 flat angles P-C4'-P energy: -99.015 tors. eta vs tors. theta energy: -231.085 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2297.253879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.253879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.738811 (E_RNA) where: Base-Base interactions energy: -1564.891 where: short stacking energy: -654.181 Base-Backbone interact. energy: -3.098 local terms energy: -734.749580 where: bonds (distance) C4'-P energy: -142.958 bonds (distance) P-C4' energy: -132.761 flat angles C4'-P-C4' energy: -154.488 flat angles P-C4'-P energy: -100.958 tors. eta vs tors. theta energy: -203.585 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2275.926985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.926985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.128743 (E_RNA) where: Base-Base interactions energy: -1576.810 where: short stacking energy: -662.899 Base-Backbone interact. energy: -5.889 local terms energy: -704.429546 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -129.215 flat angles C4'-P-C4' energy: -151.298 flat angles P-C4'-P energy: -103.928 tors. eta vs tors. theta energy: -192.949 Dist. restrs. and SS energy: 11.202 (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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2139.273083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.273083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.817915 (E_RNA) where: Base-Base interactions energy: -1459.839 where: short stacking energy: -601.979 Base-Backbone interact. energy: -1.650 local terms energy: -679.328986 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -122.001 flat angles C4'-P-C4' energy: -151.277 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -199.173 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2037.158478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.158478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.986628 (E_RNA) where: Base-Base interactions energy: -1371.332 where: short stacking energy: -545.926 Base-Backbone interact. energy: -1.325 local terms energy: -672.329615 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -131.899 flat angles C4'-P-C4' energy: -145.842 flat angles P-C4'-P energy: -92.667 tors. eta vs tors. theta energy: -175.233 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1738.841305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.841305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.686423 (E_RNA) where: Base-Base interactions energy: -1138.209 where: short stacking energy: -503.169 Base-Backbone interact. energy: -0.999 local terms energy: -602.478449 where: bonds (distance) C4'-P energy: -125.777 bonds (distance) P-C4' energy: -134.656 flat angles C4'-P-C4' energy: -130.227 flat angles P-C4'-P energy: -70.449 tors. eta vs tors. theta energy: -141.368 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1519.427290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.427290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.633107 (E_RNA) where: Base-Base interactions energy: -981.897 where: short stacking energy: -440.091 Base-Backbone interact. energy: -3.973 local terms energy: -537.763504 where: bonds (distance) C4'-P energy: -120.243 bonds (distance) P-C4' energy: -107.963 flat angles C4'-P-C4' energy: -112.242 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -114.046 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1513.630143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.857351 (E_RNA) where: Base-Base interactions energy: -977.870 where: short stacking energy: -413.473 Base-Backbone interact. energy: -0.475 local terms energy: -540.512966 where: bonds (distance) C4'-P energy: -89.860 bonds (distance) P-C4' energy: -129.274 flat angles C4'-P-C4' energy: -127.860 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -104.363 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1395.758926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.758926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.504679 (E_RNA) where: Base-Base interactions energy: -886.417 where: short stacking energy: -383.345 Base-Backbone interact. energy: -0.215 local terms energy: -521.871859 where: bonds (distance) C4'-P energy: -109.258 bonds (distance) P-C4' energy: -121.635 flat angles C4'-P-C4' energy: -117.674 flat angles P-C4'-P energy: -73.178 tors. eta vs tors. theta energy: -100.128 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1388.273413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.273413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.199052 (E_RNA) where: Base-Base interactions energy: -880.311 where: short stacking energy: -376.652 Base-Backbone interact. energy: -1.712 local terms energy: -525.176065 where: bonds (distance) C4'-P energy: -119.770 bonds (distance) P-C4' energy: -122.783 flat angles C4'-P-C4' energy: -115.917 flat angles P-C4'-P energy: -68.522 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: 18.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2457.769489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.769489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.606487 (E_RNA) where: Base-Base interactions energy: -1677.576 where: short stacking energy: -721.574 Base-Backbone interact. energy: -6.690 local terms energy: -774.340093 where: bonds (distance) C4'-P energy: -141.779 bonds (distance) P-C4' energy: -135.818 flat angles C4'-P-C4' energy: -158.076 flat angles P-C4'-P energy: -112.238 tors. eta vs tors. theta energy: -226.428 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2300.501644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.501644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.514112 (E_RNA) where: Base-Base interactions energy: -1577.403 where: short stacking energy: -658.154 Base-Backbone interact. energy: 2.389 local terms energy: -734.500130 where: bonds (distance) C4'-P energy: -132.321 bonds (distance) P-C4' energy: -143.910 flat angles C4'-P-C4' energy: -149.908 flat angles P-C4'-P energy: -103.495 tors. eta vs tors. theta energy: -204.866 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2319.157066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.157066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.652460 (E_RNA) where: Base-Base interactions energy: -1604.280 where: short stacking energy: -655.517 Base-Backbone interact. energy: -3.678 local terms energy: -721.694999 where: bonds (distance) C4'-P energy: -132.347 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -139.568 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -208.590 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2113.448786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.448786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.016478 (E_RNA) where: Base-Base interactions energy: -1445.655 where: short stacking energy: -640.836 Base-Backbone interact. energy: 0.303 local terms energy: -669.664442 where: bonds (distance) C4'-P energy: -99.666 bonds (distance) P-C4' energy: -137.794 flat angles C4'-P-C4' energy: -138.303 flat angles P-C4'-P energy: -89.092 tors. eta vs tors. theta energy: -204.810 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2031.666985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.666985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.819572 (E_RNA) where: Base-Base interactions energy: -1400.659 where: short stacking energy: -583.570 Base-Backbone interact. energy: 0.774 local terms energy: -641.934726 where: bonds (distance) C4'-P energy: -116.557 bonds (distance) P-C4' energy: -111.095 flat angles C4'-P-C4' energy: -146.021 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -181.768 Dist. restrs. and SS energy: 10.153 (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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1745.326734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.326734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.445955 (E_RNA) where: Base-Base interactions energy: -1169.012 where: short stacking energy: -512.733 Base-Backbone interact. energy: 1.072 local terms energy: -578.505324 where: bonds (distance) C4'-P energy: -105.966 bonds (distance) P-C4' energy: -122.828 flat angles C4'-P-C4' energy: -109.985 flat angles P-C4'-P energy: -86.584 tors. eta vs tors. theta energy: -153.142 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1575.571409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.571409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.457002 (E_RNA) where: Base-Base interactions energy: -1030.469 where: short stacking energy: -432.236 Base-Backbone interact. energy: -2.585 local terms energy: -544.403234 where: bonds (distance) C4'-P energy: -116.481 bonds (distance) P-C4' energy: -110.311 flat angles C4'-P-C4' energy: -125.526 flat angles P-C4'-P energy: -79.844 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1506.475805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.475805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.295232 (E_RNA) where: Base-Base interactions energy: -1001.740 where: short stacking energy: -421.032 Base-Backbone interact. energy: -0.921 local terms energy: -505.634089 where: bonds (distance) C4'-P energy: -119.765 bonds (distance) P-C4' energy: -106.424 flat angles C4'-P-C4' energy: -102.495 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1362.604168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.604168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.371845 (E_RNA) where: Base-Base interactions energy: -878.587 where: short stacking energy: -376.049 Base-Backbone interact. energy: -0.530 local terms energy: -495.255045 where: bonds (distance) C4'-P energy: -126.687 bonds (distance) P-C4' energy: -99.564 flat angles C4'-P-C4' energy: -110.332 flat angles P-C4'-P energy: -60.129 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1310.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.093152 (E_RNA) where: Base-Base interactions energy: -853.368 where: short stacking energy: -350.297 Base-Backbone interact. energy: -1.804 local terms energy: -471.921790 where: bonds (distance) C4'-P energy: -117.466 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -118.666 flat angles P-C4'-P energy: -66.019 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2467.241171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.241171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.885062 (E_RNA) where: Base-Base interactions energy: -1693.595 where: short stacking energy: -729.850 Base-Backbone interact. energy: -5.592 local terms energy: -769.698617 where: bonds (distance) C4'-P energy: -146.940 bonds (distance) P-C4' energy: -140.082 flat angles C4'-P-C4' energy: -152.791 flat angles P-C4'-P energy: -101.747 tors. eta vs tors. theta energy: -228.139 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2418.910083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.240120 (E_RNA) where: Base-Base interactions energy: -1708.599 where: short stacking energy: -693.105 Base-Backbone interact. energy: -3.415 local terms energy: -714.225822 where: bonds (distance) C4'-P energy: -128.100 bonds (distance) P-C4' energy: -133.467 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -216.907 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2248.198937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.198937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.139796 (E_RNA) where: Base-Base interactions energy: -1518.237 where: short stacking energy: -620.931 Base-Backbone interact. energy: -6.977 local terms energy: -730.926532 where: bonds (distance) C4'-P energy: -142.023 bonds (distance) P-C4' energy: -136.857 flat angles C4'-P-C4' energy: -158.401 flat angles P-C4'-P energy: -87.024 tors. eta vs tors. theta energy: -206.621 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2147.954342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.954342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.173864 (E_RNA) where: Base-Base interactions energy: -1451.434 where: short stacking energy: -608.092 Base-Backbone interact. energy: -3.840 local terms energy: -694.899801 where: bonds (distance) C4'-P energy: -127.886 bonds (distance) P-C4' energy: -140.742 flat angles C4'-P-C4' energy: -139.593 flat angles P-C4'-P energy: -94.255 tors. eta vs tors. theta energy: -192.423 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2023.719872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.719872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.407124 (E_RNA) where: Base-Base interactions energy: -1383.528 where: short stacking energy: -592.465 Base-Backbone interact. energy: -2.600 local terms energy: -657.278777 where: bonds (distance) C4'-P energy: -127.002 bonds (distance) P-C4' energy: -131.723 flat angles C4'-P-C4' energy: -147.698 flat angles P-C4'-P energy: -86.578 tors. eta vs tors. theta energy: -164.277 Dist. restrs. and SS energy: 19.687 (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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1789.407917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.407917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.690193 (E_RNA) where: Base-Base interactions energy: -1168.984 where: short stacking energy: -500.437 Base-Backbone interact. energy: -0.520 local terms energy: -622.186951 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -127.651 flat angles C4'-P-C4' energy: -143.962 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -138.717 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1536.349912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.525369 (E_RNA) where: Base-Base interactions energy: -993.783 where: short stacking energy: -410.615 Base-Backbone interact. energy: 0.059 local terms energy: -545.802089 where: bonds (distance) C4'-P energy: -117.604 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -125.976 flat angles P-C4'-P energy: -83.826 tors. eta vs tors. theta energy: -93.300 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1512.165169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.165169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.768392 (E_RNA) where: Base-Base interactions energy: -974.065 where: short stacking energy: -440.914 Base-Backbone interact. energy: 3.987 local terms energy: -549.690874 where: bonds (distance) C4'-P energy: -130.182 bonds (distance) P-C4' energy: -132.165 flat angles C4'-P-C4' energy: -117.266 flat angles P-C4'-P energy: -67.734 tors. eta vs tors. theta energy: -102.344 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1382.988556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.988556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.703125 (E_RNA) where: Base-Base interactions energy: -930.900 where: short stacking energy: -400.512 Base-Backbone interact. energy: -1.413 local terms energy: -463.390829 where: bonds (distance) C4'-P energy: -100.210 bonds (distance) P-C4' energy: -107.930 flat angles C4'-P-C4' energy: -110.025 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -85.825 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1291.234968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.234968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.508412 (E_RNA) where: Base-Base interactions energy: -810.080 where: short stacking energy: -357.964 Base-Backbone interact. energy: 0.892 local terms energy: -500.320003 where: bonds (distance) C4'-P energy: -125.451 bonds (distance) P-C4' energy: -119.281 flat angles C4'-P-C4' energy: -112.331 flat angles P-C4'-P energy: -68.413 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: 18.273 (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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2420.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.585587 (E_RNA) where: Base-Base interactions energy: -1641.495 where: short stacking energy: -691.331 Base-Backbone interact. energy: -1.548 local terms energy: -778.543181 where: bonds (distance) C4'-P energy: -139.718 bonds (distance) P-C4' energy: -152.031 flat angles C4'-P-C4' energy: -162.584 flat angles P-C4'-P energy: -87.198 tors. eta vs tors. theta energy: -237.012 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2365.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.330029 (E_RNA) where: Base-Base interactions energy: -1654.271 where: short stacking energy: -685.926 Base-Backbone interact. energy: -2.367 local terms energy: -715.691789 where: bonds (distance) C4'-P energy: -128.902 bonds (distance) P-C4' energy: -136.398 flat angles C4'-P-C4' energy: -147.508 flat angles P-C4'-P energy: -90.196 tors. eta vs tors. theta energy: -212.689 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2179.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.186172 (E_RNA) where: Base-Base interactions energy: -1489.642 where: short stacking energy: -652.980 Base-Backbone interact. energy: -0.779 local terms energy: -691.765477 where: bonds (distance) C4'-P energy: -121.291 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -139.835 flat angles P-C4'-P energy: -99.866 tors. eta vs tors. theta energy: -204.598 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2189.918544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.368390 (E_RNA) where: Base-Base interactions energy: -1515.148 where: short stacking energy: -623.871 Base-Backbone interact. energy: 0.897 local terms energy: -682.118291 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -125.776 flat angles C4'-P-C4' energy: -145.438 flat angles P-C4'-P energy: -102.371 tors. eta vs tors. theta energy: -185.154 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2031.041947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.041947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.394840 (E_RNA) where: Base-Base interactions energy: -1384.663 where: short stacking energy: -589.685 Base-Backbone interact. energy: -3.978 local terms energy: -655.753245 where: bonds (distance) C4'-P energy: -107.707 bonds (distance) P-C4' energy: -131.629 flat angles C4'-P-C4' energy: -140.334 flat angles P-C4'-P energy: -103.385 tors. eta vs tors. theta energy: -172.698 Dist. restrs. and SS energy: 13.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1759.388283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.106001 (E_RNA) where: Base-Base interactions energy: -1181.019 where: short stacking energy: -503.005 Base-Backbone interact. energy: -1.976 local terms energy: -578.110344 where: bonds (distance) C4'-P energy: -100.240 bonds (distance) P-C4' energy: -124.353 flat angles C4'-P-C4' energy: -135.718 flat angles P-C4'-P energy: -83.241 tors. eta vs tors. theta energy: -134.559 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1596.806372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.806372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.009379 (E_RNA) where: Base-Base interactions energy: -1012.786 where: short stacking energy: -457.612 Base-Backbone interact. energy: -1.174 local terms energy: -591.048941 where: bonds (distance) C4'-P energy: -138.501 bonds (distance) P-C4' energy: -134.482 flat angles C4'-P-C4' energy: -120.909 flat angles P-C4'-P energy: -69.799 tors. eta vs tors. theta energy: -127.358 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1516.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.601635 (E_RNA) where: Base-Base interactions energy: -969.498 where: short stacking energy: -411.368 Base-Backbone interact. energy: -0.309 local terms energy: -554.794351 where: bonds (distance) C4'-P energy: -113.362 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -140.757 flat angles P-C4'-P energy: -80.622 tors. eta vs tors. theta energy: -90.697 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1341.810428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.810428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.135050 (E_RNA) where: Base-Base interactions energy: -850.686 where: short stacking energy: -354.159 Base-Backbone interact. energy: 1.567 local terms energy: -503.016116 where: bonds (distance) C4'-P energy: -114.679 bonds (distance) P-C4' energy: -116.480 flat angles C4'-P-C4' energy: -132.509 flat angles P-C4'-P energy: -72.241 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 10.325 (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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1276.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.493093 (E_RNA) where: Base-Base interactions energy: -842.744 where: short stacking energy: -344.911 Base-Backbone interact. energy: -2.798 local terms energy: -440.951474 where: bonds (distance) C4'-P energy: -122.040 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2424.553687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.553687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.274462 (E_RNA) where: Base-Base interactions energy: -1661.803 where: short stacking energy: -706.586 Base-Backbone interact. energy: -8.638 local terms energy: -755.833948 where: bonds (distance) C4'-P energy: -132.780 bonds (distance) P-C4' energy: -133.147 flat angles C4'-P-C4' energy: -151.490 flat angles P-C4'-P energy: -115.121 tors. eta vs tors. theta energy: -223.295 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2377.940755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.770279 (E_RNA) where: Base-Base interactions energy: -1665.105 where: short stacking energy: -693.657 Base-Backbone interact. energy: -4.007 local terms energy: -715.658434 where: bonds (distance) C4'-P energy: -128.788 bonds (distance) P-C4' energy: -101.432 flat angles C4'-P-C4' energy: -166.951 flat angles P-C4'-P energy: -106.373 tors. eta vs tors. theta energy: -212.114 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2208.057820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.057820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.493781 (E_RNA) where: Base-Base interactions energy: -1520.439 where: short stacking energy: -638.766 Base-Backbone interact. energy: -3.459 local terms energy: -685.596656 where: bonds (distance) C4'-P energy: -118.061 bonds (distance) P-C4' energy: -126.463 flat angles C4'-P-C4' energy: -144.740 flat angles P-C4'-P energy: -107.811 tors. eta vs tors. theta energy: -188.521 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2183.733470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.733470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.171776 (E_RNA) where: Base-Base interactions energy: -1497.623 where: short stacking energy: -634.707 Base-Backbone interact. energy: 2.400 local terms energy: -696.949418 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -134.885 flat angles C4'-P-C4' energy: -146.692 flat angles P-C4'-P energy: -101.161 tors. eta vs tors. theta energy: -200.282 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1992.161109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.161109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.189248 (E_RNA) where: Base-Base interactions energy: -1375.856 where: short stacking energy: -585.885 Base-Backbone interact. energy: 5.228 local terms energy: -629.561260 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -115.310 flat angles C4'-P-C4' energy: -130.697 flat angles P-C4'-P energy: -80.955 tors. eta vs tors. theta energy: -169.262 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1795.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.630651 (E_RNA) where: Base-Base interactions energy: -1197.295 where: short stacking energy: -520.779 Base-Backbone interact. energy: 0.319 local terms energy: -600.654376 where: bonds (distance) C4'-P energy: -128.776 bonds (distance) P-C4' energy: -128.782 flat angles C4'-P-C4' energy: -139.723 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -134.778 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1595.335747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.335747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.687750 (E_RNA) where: Base-Base interactions energy: -1025.001 where: short stacking energy: -462.123 Base-Backbone interact. energy: -3.217 local terms energy: -569.469009 where: bonds (distance) C4'-P energy: -121.332 bonds (distance) P-C4' energy: -121.406 flat angles C4'-P-C4' energy: -132.710 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -114.335 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1471.303120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.303120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.970903 (E_RNA) where: Base-Base interactions energy: -972.543 where: short stacking energy: -409.689 Base-Backbone interact. energy: 3.621 local terms energy: -509.048970 where: bonds (distance) C4'-P energy: -114.091 bonds (distance) P-C4' energy: -109.131 flat angles C4'-P-C4' energy: -121.093 flat angles P-C4'-P energy: -69.318 tors. eta vs tors. theta energy: -95.416 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1437.227117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.227117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.172088 (E_RNA) where: Base-Base interactions energy: -917.954 where: short stacking energy: -406.766 Base-Backbone interact. energy: 0.913 local terms energy: -526.130693 where: bonds (distance) C4'-P energy: -115.993 bonds (distance) P-C4' energy: -114.122 flat angles C4'-P-C4' energy: -120.750 flat angles P-C4'-P energy: -71.878 tors. eta vs tors. theta energy: -103.386 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1288.924878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.924878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.496616 (E_RNA) where: Base-Base interactions energy: -851.253 where: short stacking energy: -365.938 Base-Backbone interact. energy: -1.637 local terms energy: -450.605896 where: bonds (distance) C4'-P energy: -94.718 bonds (distance) P-C4' energy: -104.536 flat angles C4'-P-C4' energy: -112.295 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2444.388786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.388786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.267873 (E_RNA) where: Base-Base interactions energy: -1653.617 where: short stacking energy: -711.469 Base-Backbone interact. energy: -4.379 local terms energy: -788.271803 where: bonds (distance) C4'-P energy: -138.267 bonds (distance) P-C4' energy: -147.159 flat angles C4'-P-C4' energy: -164.432 flat angles P-C4'-P energy: -102.008 tors. eta vs tors. theta energy: -236.406 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2376.627390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.627390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.238824 (E_RNA) where: Base-Base interactions energy: -1638.627 where: short stacking energy: -655.413 Base-Backbone interact. energy: -0.509 local terms energy: -745.103240 where: bonds (distance) C4'-P energy: -142.756 bonds (distance) P-C4' energy: -141.507 flat angles C4'-P-C4' energy: -156.725 flat angles P-C4'-P energy: -94.275 tors. eta vs tors. theta energy: -209.840 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2217.339270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.339270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.219973 (E_RNA) where: Base-Base interactions energy: -1493.143 where: short stacking energy: -636.614 Base-Backbone interact. energy: -3.304 local terms energy: -724.772803 where: bonds (distance) C4'-P energy: -136.901 bonds (distance) P-C4' energy: -134.668 flat angles C4'-P-C4' energy: -150.109 flat angles P-C4'-P energy: -107.293 tors. eta vs tors. theta energy: -195.803 Dist. restrs. and SS energy: 3.881 (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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2160.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.135999 (E_RNA) where: Base-Base interactions energy: -1491.250 where: short stacking energy: -609.998 Base-Backbone interact. energy: -5.898 local terms energy: -673.988028 where: bonds (distance) C4'-P energy: -124.680 bonds (distance) P-C4' energy: -133.729 flat angles C4'-P-C4' energy: -126.179 flat angles P-C4'-P energy: -98.032 tors. eta vs tors. theta energy: -191.367 Dist. restrs. and SS energy: 10.998 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1987.047914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.047914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.473322 (E_RNA) where: Base-Base interactions energy: -1356.599 where: short stacking energy: -559.601 Base-Backbone interact. energy: 1.508 local terms energy: -641.382355 where: bonds (distance) C4'-P energy: -111.335 bonds (distance) P-C4' energy: -136.354 flat angles C4'-P-C4' energy: -133.334 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -170.148 Dist. restrs. and SS energy: 9.425 (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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1804.662665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.662665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.545731 (E_RNA) where: Base-Base interactions energy: -1172.983 where: short stacking energy: -525.694 Base-Backbone interact. energy: -0.714 local terms energy: -635.848431 where: bonds (distance) C4'-P energy: -115.613 bonds (distance) P-C4' energy: -128.249 flat angles C4'-P-C4' energy: -144.922 flat angles P-C4'-P energy: -91.378 tors. eta vs tors. theta energy: -155.687 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1592.924387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.924387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.361159 (E_RNA) where: Base-Base interactions energy: -1040.729 where: short stacking energy: -489.356 Base-Backbone interact. energy: -0.714 local terms energy: -554.918685 where: bonds (distance) C4'-P energy: -104.434 bonds (distance) P-C4' energy: -113.900 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -66.546 tors. eta vs tors. theta energy: -127.527 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1528.889816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.889816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.263500 (E_RNA) where: Base-Base interactions energy: -997.648 where: short stacking energy: -411.350 Base-Backbone interact. energy: -1.260 local terms energy: -533.355766 where: bonds (distance) C4'-P energy: -101.904 bonds (distance) P-C4' energy: -133.718 flat angles C4'-P-C4' energy: -120.294 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -107.693 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1425.000536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.000536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.532384 (E_RNA) where: Base-Base interactions energy: -912.896 where: short stacking energy: -396.681 Base-Backbone interact. energy: -1.767 local terms energy: -524.869608 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -110.533 flat angles P-C4'-P energy: -74.005 tors. eta vs tors. theta energy: -98.462 Dist. restrs. and SS energy: 14.532 (S_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: 478 Temperature: 1.350000 Total energy: -1301.966874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.966874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.682623 (E_RNA) where: Base-Base interactions energy: -828.597 where: short stacking energy: -354.473 Base-Backbone interact. energy: -2.709 local terms energy: -486.375932 where: bonds (distance) C4'-P energy: -127.489 bonds (distance) P-C4' energy: -102.546 flat angles C4'-P-C4' energy: -99.649 flat angles P-C4'-P energy: -76.233 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: 15.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2425.105603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.105603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.475363 (E_RNA) where: Base-Base interactions energy: -1674.063 where: short stacking energy: -700.404 Base-Backbone interact. energy: -4.713 local terms energy: -748.698760 where: bonds (distance) C4'-P energy: -131.818 bonds (distance) P-C4' energy: -137.745 flat angles C4'-P-C4' energy: -164.411 flat angles P-C4'-P energy: -93.030 tors. eta vs tors. theta energy: -221.694 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2396.720086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.720086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.427551 (E_RNA) where: Base-Base interactions energy: -1650.121 where: short stacking energy: -671.104 Base-Backbone interact. energy: -4.594 local terms energy: -749.712487 where: bonds (distance) C4'-P energy: -131.696 bonds (distance) P-C4' energy: -154.325 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -209.763 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2210.469872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.469872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.840527 (E_RNA) where: Base-Base interactions energy: -1504.356 where: short stacking energy: -670.910 Base-Backbone interact. energy: -5.119 local terms energy: -703.365689 where: bonds (distance) C4'-P energy: -126.641 bonds (distance) P-C4' energy: -124.771 flat angles C4'-P-C4' energy: -147.087 flat angles P-C4'-P energy: -96.585 tors. eta vs tors. theta energy: -208.280 Dist. restrs. and SS energy: 2.371 (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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2154.474810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.474810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.713639 (E_RNA) where: Base-Base interactions energy: -1473.022 where: short stacking energy: -619.505 Base-Backbone interact. energy: -0.671 local terms energy: -689.021032 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -110.397 flat angles C4'-P-C4' energy: -156.685 flat angles P-C4'-P energy: -100.489 tors. eta vs tors. theta energy: -198.056 Dist. restrs. and SS energy: 8.239 (S_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: 479 Temperature: 1.100000 Total energy: -2041.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.083263 (E_RNA) where: Base-Base interactions energy: -1372.043 where: short stacking energy: -562.520 Base-Backbone interact. energy: -2.736 local terms energy: -676.304673 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -152.551 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -103.109 tors. eta vs tors. theta energy: -165.766 Dist. restrs. and SS energy: 9.220 (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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1779.410136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.410136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.474518 (E_RNA) where: Base-Base interactions energy: -1193.562 where: short stacking energy: -474.811 Base-Backbone interact. energy: -1.558 local terms energy: -587.354525 where: bonds (distance) C4'-P energy: -120.589 bonds (distance) P-C4' energy: -129.467 flat angles C4'-P-C4' energy: -126.160 flat angles P-C4'-P energy: -77.313 tors. eta vs tors. theta energy: -133.825 Dist. restrs. and SS energy: 3.064 (S_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: 479 Temperature: 1.200000 Total energy: -1536.561927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.561927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.494316 (E_RNA) where: Base-Base interactions energy: -991.551 where: short stacking energy: -438.174 Base-Backbone interact. energy: -3.047 local terms energy: -544.896347 where: bonds (distance) C4'-P energy: -116.946 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -128.579 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -102.718 Dist. restrs. and SS energy: 2.932 (S_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: 479 Temperature: 1.250000 Total energy: -1564.667875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.667875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.860970 (E_RNA) where: Base-Base interactions energy: -1041.838 where: short stacking energy: -435.633 Base-Backbone interact. energy: 1.422 local terms energy: -528.444805 where: bonds (distance) C4'-P energy: -99.506 bonds (distance) P-C4' energy: -125.059 flat angles C4'-P-C4' energy: -135.448 flat angles P-C4'-P energy: -66.458 tors. eta vs tors. theta energy: -101.974 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1381.612618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.612618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.178036 (E_RNA) where: Base-Base interactions energy: -877.545 where: short stacking energy: -361.908 Base-Backbone interact. energy: -5.578 local terms energy: -506.054286 where: bonds (distance) C4'-P energy: -98.746 bonds (distance) P-C4' energy: -115.061 flat angles C4'-P-C4' energy: -124.121 flat angles P-C4'-P energy: -87.843 tors. eta vs tors. theta energy: -80.283 Dist. restrs. and SS energy: 7.565 (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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1319.699199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.699199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.497218 (E_RNA) where: Base-Base interactions energy: -862.575 where: short stacking energy: -372.422 Base-Backbone interact. energy: -0.512 local terms energy: -465.409514 where: bonds (distance) C4'-P energy: -99.789 bonds (distance) P-C4' energy: -99.808 flat angles C4'-P-C4' energy: -100.767 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -94.649 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2428.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.068407 (E_RNA) where: Base-Base interactions energy: -1642.587 where: short stacking energy: -704.619 Base-Backbone interact. energy: -4.360 local terms energy: -785.122051 where: bonds (distance) C4'-P energy: -143.479 bonds (distance) P-C4' energy: -133.653 flat angles C4'-P-C4' energy: -163.456 flat angles P-C4'-P energy: -113.741 tors. eta vs tors. theta energy: -230.793 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2404.007013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.007013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.308329 (E_RNA) where: Base-Base interactions energy: -1645.985 where: short stacking energy: -651.082 Base-Backbone interact. energy: -3.195 local terms energy: -764.128049 where: bonds (distance) C4'-P energy: -142.140 bonds (distance) P-C4' energy: -156.338 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -109.291 tors. eta vs tors. theta energy: -210.314 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2198.487850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.487850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.268915 (E_RNA) where: Base-Base interactions energy: -1476.988 where: short stacking energy: -636.412 Base-Backbone interact. energy: 0.821 local terms energy: -724.101634 where: bonds (distance) C4'-P energy: -134.297 bonds (distance) P-C4' energy: -138.385 flat angles C4'-P-C4' energy: -139.564 flat angles P-C4'-P energy: -106.364 tors. eta vs tors. theta energy: -205.491 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2140.957363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.957363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.961464 (E_RNA) where: Base-Base interactions energy: -1463.756 where: short stacking energy: -628.707 Base-Backbone interact. energy: 4.726 local terms energy: -691.931192 where: bonds (distance) C4'-P energy: -132.210 bonds (distance) P-C4' energy: -125.471 flat angles C4'-P-C4' energy: -139.989 flat angles P-C4'-P energy: -109.962 tors. eta vs tors. theta energy: -184.299 Dist. restrs. and SS energy: 10.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2032.914861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.914861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.944766 (E_RNA) where: Base-Base interactions energy: -1386.773 where: short stacking energy: -582.475 Base-Backbone interact. energy: -1.497 local terms energy: -651.674168 where: bonds (distance) C4'-P energy: -121.966 bonds (distance) P-C4' energy: -118.884 flat angles C4'-P-C4' energy: -139.589 flat angles P-C4'-P energy: -95.720 tors. eta vs tors. theta energy: -175.515 Dist. restrs. and SS energy: 7.030 (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: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1762.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.638127 (E_RNA) where: Base-Base interactions energy: -1205.249 where: short stacking energy: -474.171 Base-Backbone interact. energy: -3.134 local terms energy: -556.255158 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -113.950 flat angles C4'-P-C4' energy: -113.409 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -123.119 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1620.823196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.823196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.313046 (E_RNA) where: Base-Base interactions energy: -1076.429 where: short stacking energy: -467.219 Base-Backbone interact. energy: 0.126 local terms energy: -547.010384 where: bonds (distance) C4'-P energy: -106.099 bonds (distance) P-C4' energy: -114.075 flat angles C4'-P-C4' energy: -112.038 flat angles P-C4'-P energy: -87.474 tors. eta vs tors. theta energy: -127.324 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1508.055440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.055440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.472839 (E_RNA) where: Base-Base interactions energy: -1002.942 where: short stacking energy: -413.124 Base-Backbone interact. energy: 1.299 local terms energy: -511.829627 where: bonds (distance) C4'-P energy: -114.505 bonds (distance) P-C4' energy: -125.283 flat angles C4'-P-C4' energy: -109.998 flat angles P-C4'-P energy: -65.911 tors. eta vs tors. theta energy: -96.134 Dist. restrs. and SS energy: 5.417 (S_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: -1338.613847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.613847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.516326 (E_RNA) where: Base-Base interactions energy: -827.099 where: short stacking energy: -347.099 Base-Backbone interact. energy: -1.935 local terms energy: -515.481914 where: bonds (distance) C4'-P energy: -104.466 bonds (distance) P-C4' energy: -123.550 flat angles C4'-P-C4' energy: -118.769 flat angles P-C4'-P energy: -85.431 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1260.004025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.004025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.640090 (E_RNA) where: Base-Base interactions energy: -792.568 where: short stacking energy: -330.153 Base-Backbone interact. energy: 1.861 local terms energy: -479.932696 where: bonds (distance) C4'-P energy: -102.309 bonds (distance) P-C4' energy: -121.245 flat angles C4'-P-C4' energy: -108.501 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2446.250167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.250167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.513377 (E_RNA) where: Base-Base interactions energy: -1676.640 where: short stacking energy: -733.281 Base-Backbone interact. energy: -1.864 local terms energy: -769.008759 where: bonds (distance) C4'-P energy: -131.229 bonds (distance) P-C4' energy: -142.032 flat angles C4'-P-C4' energy: -159.333 flat angles P-C4'-P energy: -103.594 tors. eta vs tors. theta energy: -232.821 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2410.250467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.250467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.423962 (E_RNA) where: Base-Base interactions energy: -1659.977 where: short stacking energy: -673.185 Base-Backbone interact. energy: -1.522 local terms energy: -756.925036 where: bonds (distance) C4'-P energy: -129.955 bonds (distance) P-C4' energy: -150.323 flat angles C4'-P-C4' energy: -143.656 flat angles P-C4'-P energy: -114.167 tors. eta vs tors. theta energy: -218.823 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2213.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.416642 (E_RNA) where: Base-Base interactions energy: -1498.453 where: short stacking energy: -681.449 Base-Backbone interact. energy: 2.212 local terms energy: -719.175638 where: bonds (distance) C4'-P energy: -125.672 bonds (distance) P-C4' energy: -135.057 flat angles C4'-P-C4' energy: -158.265 flat angles P-C4'-P energy: -101.144 tors. eta vs tors. theta energy: -199.037 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2123.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.522690 (E_RNA) where: Base-Base interactions energy: -1436.907 where: short stacking energy: -605.987 Base-Backbone interact. energy: 1.546 local terms energy: -696.161633 where: bonds (distance) C4'-P energy: -124.755 bonds (distance) P-C4' energy: -125.747 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -112.026 tors. eta vs tors. theta energy: -191.376 Dist. restrs. and SS energy: 7.854 (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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2043.309041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.309041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.661367 (E_RNA) where: Base-Base interactions energy: -1389.660 where: short stacking energy: -595.166 Base-Backbone interact. energy: -2.981 local terms energy: -659.019803 where: bonds (distance) C4'-P energy: -118.673 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -137.646 flat angles P-C4'-P energy: -100.658 tors. eta vs tors. theta energy: -175.491 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1796.549052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.985610 (E_RNA) where: Base-Base interactions energy: -1199.543 where: short stacking energy: -524.943 Base-Backbone interact. energy: 2.442 local terms energy: -602.884240 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -132.672 flat angles C4'-P-C4' energy: -151.315 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -144.205 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1597.804174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.804174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.191582 (E_RNA) where: Base-Base interactions energy: -1074.089 where: short stacking energy: -450.399 Base-Backbone interact. energy: 8.226 local terms energy: -533.328455 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -129.598 flat angles C4'-P-C4' energy: -124.203 flat angles P-C4'-P energy: -80.622 tors. eta vs tors. theta energy: -100.970 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1503.223060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.223060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.941338 (E_RNA) where: Base-Base interactions energy: -968.023 where: short stacking energy: -422.985 Base-Backbone interact. energy: -2.211 local terms energy: -537.707058 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -120.409 flat angles P-C4'-P energy: -71.814 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1361.938338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.938338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.714061 (E_RNA) where: Base-Base interactions energy: -884.081 where: short stacking energy: -363.051 Base-Backbone interact. energy: 8.880 local terms energy: -492.512271 where: bonds (distance) C4'-P energy: -126.472 bonds (distance) P-C4' energy: -106.416 flat angles C4'-P-C4' energy: -115.686 flat angles P-C4'-P energy: -67.456 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1249.183488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.183488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.078042 (E_RNA) where: Base-Base interactions energy: -792.230 where: short stacking energy: -338.982 Base-Backbone interact. energy: 3.132 local terms energy: -467.979561 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -102.558 flat angles C4'-P-C4' energy: -106.545 flat angles P-C4'-P energy: -63.064 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2491.982912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.982912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.757109 (E_RNA) where: Base-Base interactions energy: -1724.881 where: short stacking energy: -689.993 Base-Backbone interact. energy: -5.948 local terms energy: -767.928163 where: bonds (distance) C4'-P energy: -149.532 bonds (distance) P-C4' energy: -142.102 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -109.062 tors. eta vs tors. theta energy: -216.245 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2403.148272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.148272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.968188 (E_RNA) where: Base-Base interactions energy: -1663.946 where: short stacking energy: -733.027 Base-Backbone interact. energy: 5.266 local terms energy: -746.287272 where: bonds (distance) C4'-P energy: -119.964 bonds (distance) P-C4' energy: -135.861 flat angles C4'-P-C4' energy: -157.417 flat angles P-C4'-P energy: -101.982 tors. eta vs tors. theta energy: -231.064 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2195.338009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.338009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.770534 (E_RNA) where: Base-Base interactions energy: -1493.890 where: short stacking energy: -647.406 Base-Backbone interact. energy: -1.868 local terms energy: -701.012209 where: bonds (distance) C4'-P energy: -119.997 bonds (distance) P-C4' energy: -130.560 flat angles C4'-P-C4' energy: -155.349 flat angles P-C4'-P energy: -102.574 tors. eta vs tors. theta energy: -192.532 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2137.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.205262 (E_RNA) where: Base-Base interactions energy: -1476.182 where: short stacking energy: -634.159 Base-Backbone interact. energy: -6.744 local terms energy: -666.279211 where: bonds (distance) C4'-P energy: -123.496 bonds (distance) P-C4' energy: -129.884 flat angles C4'-P-C4' energy: -144.907 flat angles P-C4'-P energy: -80.710 tors. eta vs tors. theta energy: -187.283 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1998.033758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.033758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.740902 (E_RNA) where: Base-Base interactions energy: -1366.346 where: short stacking energy: -608.430 Base-Backbone interact. energy: 0.430 local terms energy: -644.824735 where: bonds (distance) C4'-P energy: -111.840 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -150.150 flat angles P-C4'-P energy: -87.559 tors. eta vs tors. theta energy: -168.536 Dist. restrs. and SS energy: 12.707 (S_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: 482 Temperature: 1.150000 Total energy: -1820.277142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.277142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.868881 (E_RNA) where: Base-Base interactions energy: -1201.121 where: short stacking energy: -532.689 Base-Backbone interact. energy: 7.797 local terms energy: -630.545085 where: bonds (distance) C4'-P energy: -124.405 bonds (distance) P-C4' energy: -121.999 flat angles C4'-P-C4' energy: -130.961 flat angles P-C4'-P energy: -99.796 tors. eta vs tors. theta energy: -153.383 Dist. restrs. and SS energy: 3.592 (S_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: 482 Temperature: 1.200000 Total energy: -1620.409925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.409925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.395698 (E_RNA) where: Base-Base interactions energy: -1069.609 where: short stacking energy: -456.786 Base-Backbone interact. energy: -2.452 local terms energy: -550.334902 where: bonds (distance) C4'-P energy: -129.159 bonds (distance) P-C4' energy: -110.189 flat angles C4'-P-C4' energy: -128.563 flat angles P-C4'-P energy: -69.220 tors. eta vs tors. theta energy: -113.205 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1543.235380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.235380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.020231 (E_RNA) where: Base-Base interactions energy: -1010.322 where: short stacking energy: -435.265 Base-Backbone interact. energy: -0.707 local terms energy: -535.990704 where: bonds (distance) C4'-P energy: -130.249 bonds (distance) P-C4' energy: -91.682 flat angles C4'-P-C4' energy: -127.186 flat angles P-C4'-P energy: -68.755 tors. eta vs tors. theta energy: -118.119 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1352.647311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.647311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.589513 (E_RNA) where: Base-Base interactions energy: -874.847 where: short stacking energy: -372.757 Base-Backbone interact. energy: -3.057 local terms energy: -488.686102 where: bonds (distance) C4'-P energy: -109.558 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -116.166 flat angles P-C4'-P energy: -68.374 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 13.942 (S_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: 482 Temperature: 1.350000 Total energy: -1295.669593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.669593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.988558 (E_RNA) where: Base-Base interactions energy: -833.205 where: short stacking energy: -346.960 Base-Backbone interact. energy: -0.722 local terms energy: -473.061680 where: bonds (distance) C4'-P energy: -93.416 bonds (distance) P-C4' energy: -116.488 flat angles C4'-P-C4' energy: -120.361 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2455.731590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.731590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.852840 (E_RNA) where: Base-Base interactions energy: -1715.498 where: short stacking energy: -700.732 Base-Backbone interact. energy: -4.285 local terms energy: -743.069062 where: bonds (distance) C4'-P energy: -144.289 bonds (distance) P-C4' energy: -124.088 flat angles C4'-P-C4' energy: -158.721 flat angles P-C4'-P energy: -103.857 tors. eta vs tors. theta energy: -212.113 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2411.292033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.292033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.066135 (E_RNA) where: Base-Base interactions energy: -1665.598 where: short stacking energy: -715.928 Base-Backbone interact. energy: -4.122 local terms energy: -746.345578 where: bonds (distance) C4'-P energy: -121.052 bonds (distance) P-C4' energy: -145.518 flat angles C4'-P-C4' energy: -153.360 flat angles P-C4'-P energy: -101.220 tors. eta vs tors. theta energy: -225.196 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2214.136276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.136276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.679452 (E_RNA) where: Base-Base interactions energy: -1508.427 where: short stacking energy: -688.358 Base-Backbone interact. energy: -2.558 local terms energy: -705.694419 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -135.220 flat angles C4'-P-C4' energy: -155.721 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -213.344 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2132.628252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.628252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.014949 (E_RNA) where: Base-Base interactions energy: -1457.380 where: short stacking energy: -596.325 Base-Backbone interact. energy: -6.894 local terms energy: -677.740609 where: bonds (distance) C4'-P energy: -133.007 bonds (distance) P-C4' energy: -131.835 flat angles C4'-P-C4' energy: -130.721 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -187.167 Dist. restrs. and SS energy: 9.387 (S_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: 483 Temperature: 1.100000 Total energy: -2019.584628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.584628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.154849 (E_RNA) where: Base-Base interactions energy: -1344.106 where: short stacking energy: -570.537 Base-Backbone interact. energy: 7.635 local terms energy: -691.683621 where: bonds (distance) C4'-P energy: -141.427 bonds (distance) P-C4' energy: -127.204 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -97.156 tors. eta vs tors. theta energy: -189.395 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1834.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.978056 (E_RNA) where: Base-Base interactions energy: -1235.621 where: short stacking energy: -527.728 Base-Backbone interact. energy: 1.656 local terms energy: -604.012678 where: bonds (distance) C4'-P energy: -120.328 bonds (distance) P-C4' energy: -120.020 flat angles C4'-P-C4' energy: -131.497 flat angles P-C4'-P energy: -80.354 tors. eta vs tors. theta energy: -151.814 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1653.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.501792 (E_RNA) where: Base-Base interactions energy: -1088.989 where: short stacking energy: -477.343 Base-Backbone interact. energy: -0.802 local terms energy: -566.711198 where: bonds (distance) C4'-P energy: -113.850 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -128.300 flat angles P-C4'-P energy: -79.918 tors. eta vs tors. theta energy: -129.683 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1512.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.597251 (E_RNA) where: Base-Base interactions energy: -977.862 where: short stacking energy: -412.460 Base-Backbone interact. energy: 2.350 local terms energy: -540.085501 where: bonds (distance) C4'-P energy: -91.467 bonds (distance) P-C4' energy: -124.512 flat angles C4'-P-C4' energy: -139.668 flat angles P-C4'-P energy: -87.648 tors. eta vs tors. theta energy: -96.791 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1390.283536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.283536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.380528 (E_RNA) where: Base-Base interactions energy: -907.516 where: short stacking energy: -381.822 Base-Backbone interact. energy: 0.514 local terms energy: -493.378015 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -115.389 flat angles C4'-P-C4' energy: -110.112 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -97.658 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1331.169012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.169012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.847411 (E_RNA) where: Base-Base interactions energy: -853.993 where: short stacking energy: -361.462 Base-Backbone interact. energy: -2.428 local terms energy: -485.426745 where: bonds (distance) C4'-P energy: -118.419 bonds (distance) P-C4' energy: -106.714 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -66.843 tors. eta vs tors. theta energy: -83.677 Dist. restrs. and SS energy: 10.678 (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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2476.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.450399 (E_RNA) where: Base-Base interactions energy: -1730.877 where: short stacking energy: -730.495 Base-Backbone interact. energy: -5.053 local terms energy: -746.519763 where: bonds (distance) C4'-P energy: -129.664 bonds (distance) P-C4' energy: -130.680 flat angles C4'-P-C4' energy: -161.397 flat angles P-C4'-P energy: -96.850 tors. eta vs tors. theta energy: -227.929 Dist. restrs. and SS energy: 6.417 (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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2361.680033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.680033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.287351 (E_RNA) where: Base-Base interactions energy: -1617.437 where: short stacking energy: -699.419 Base-Backbone interact. energy: -3.780 local terms energy: -746.069918 where: bonds (distance) C4'-P energy: -128.855 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -163.177 flat angles P-C4'-P energy: -104.038 tors. eta vs tors. theta energy: -224.292 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2213.084802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.084802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.363026 (E_RNA) where: Base-Base interactions energy: -1505.202 where: short stacking energy: -643.930 Base-Backbone interact. energy: -3.884 local terms energy: -705.276798 where: bonds (distance) C4'-P energy: -130.856 bonds (distance) P-C4' energy: -131.963 flat angles C4'-P-C4' energy: -150.999 flat angles P-C4'-P energy: -97.978 tors. eta vs tors. theta energy: -193.480 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2095.600436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.060928 (E_RNA) where: Base-Base interactions energy: -1440.193 where: short stacking energy: -594.879 Base-Backbone interact. energy: -6.673 local terms energy: -657.195321 where: bonds (distance) C4'-P energy: -116.599 bonds (distance) P-C4' energy: -123.204 flat angles C4'-P-C4' energy: -138.793 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -186.154 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2047.373674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.373674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.523462 (E_RNA) where: Base-Base interactions energy: -1382.883 where: short stacking energy: -586.777 Base-Backbone interact. energy: 2.746 local terms energy: -678.386277 where: bonds (distance) C4'-P energy: -127.365 bonds (distance) P-C4' energy: -124.747 flat angles C4'-P-C4' energy: -149.526 flat angles P-C4'-P energy: -88.886 tors. eta vs tors. theta energy: -187.863 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1801.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.721559 (E_RNA) where: Base-Base interactions energy: -1179.684 where: short stacking energy: -529.457 Base-Backbone interact. energy: -3.481 local terms energy: -622.556015 where: bonds (distance) C4'-P energy: -122.299 bonds (distance) P-C4' energy: -119.662 flat angles C4'-P-C4' energy: -143.121 flat angles P-C4'-P energy: -83.211 tors. eta vs tors. theta energy: -154.264 Dist. restrs. and SS energy: 4.449 (S_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: 484 Temperature: 1.200000 Total energy: -1648.473213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.489550 (E_RNA) where: Base-Base interactions energy: -1090.232 where: short stacking energy: -479.313 Base-Backbone interact. energy: -3.767 local terms energy: -556.490940 where: bonds (distance) C4'-P energy: -115.274 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -117.950 flat angles P-C4'-P energy: -67.547 tors. eta vs tors. theta energy: -129.422 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1478.932123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.932123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.120765 (E_RNA) where: Base-Base interactions energy: -954.170 where: short stacking energy: -416.530 Base-Backbone interact. energy: -2.940 local terms energy: -527.010920 where: bonds (distance) C4'-P energy: -101.070 bonds (distance) P-C4' energy: -121.366 flat angles C4'-P-C4' energy: -132.916 flat angles P-C4'-P energy: -81.517 tors. eta vs tors. theta energy: -90.142 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1440.610221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.610221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.909363 (E_RNA) where: Base-Base interactions energy: -954.799 where: short stacking energy: -411.160 Base-Backbone interact. energy: 0.482 local terms energy: -493.593100 where: bonds (distance) C4'-P energy: -104.833 bonds (distance) P-C4' energy: -129.170 flat angles C4'-P-C4' energy: -118.454 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1293.042454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.042454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.279297 (E_RNA) where: Base-Base interactions energy: -850.466 where: short stacking energy: -357.767 Base-Backbone interact. energy: 2.793 local terms energy: -455.606463 where: bonds (distance) C4'-P energy: -116.895 bonds (distance) P-C4' energy: -98.842 flat angles C4'-P-C4' energy: -103.394 flat angles P-C4'-P energy: -66.256 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2469.894833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.894833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.530190 (E_RNA) where: Base-Base interactions energy: -1725.460 where: short stacking energy: -673.825 Base-Backbone interact. energy: -6.419 local terms energy: -745.651213 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -136.993 flat angles C4'-P-C4' energy: -152.787 flat angles P-C4'-P energy: -99.353 tors. eta vs tors. theta energy: -217.056 Dist. restrs. and SS energy: 7.635 (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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2359.177373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.177373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.510667 (E_RNA) where: Base-Base interactions energy: -1648.701 where: short stacking energy: -702.167 Base-Backbone interact. energy: -3.000 local terms energy: -711.809722 where: bonds (distance) C4'-P energy: -130.500 bonds (distance) P-C4' energy: -120.692 flat angles C4'-P-C4' energy: -154.210 flat angles P-C4'-P energy: -87.967 tors. eta vs tors. theta energy: -218.441 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2180.059955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.059955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.974464 (E_RNA) where: Base-Base interactions energy: -1491.144 where: short stacking energy: -627.083 Base-Backbone interact. energy: -1.596 local terms energy: -689.233836 where: bonds (distance) C4'-P energy: -122.901 bonds (distance) P-C4' energy: -130.136 flat angles C4'-P-C4' energy: -149.130 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -198.737 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2122.214045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.214045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.842833 (E_RNA) where: Base-Base interactions energy: -1473.295 where: short stacking energy: -581.276 Base-Backbone interact. energy: -7.017 local terms energy: -647.530906 where: bonds (distance) C4'-P energy: -119.344 bonds (distance) P-C4' energy: -134.971 flat angles C4'-P-C4' energy: -131.978 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -179.565 Dist. restrs. and SS energy: 5.629 (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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2022.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.858242 (E_RNA) where: Base-Base interactions energy: -1350.257 where: short stacking energy: -604.482 Base-Backbone interact. energy: 3.860 local terms energy: -686.461076 where: bonds (distance) C4'-P energy: -126.125 bonds (distance) P-C4' energy: -139.097 flat angles C4'-P-C4' energy: -152.777 flat angles P-C4'-P energy: -93.681 tors. eta vs tors. theta energy: -174.781 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1783.628349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.628349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.378514 (E_RNA) where: Base-Base interactions energy: -1187.707 where: short stacking energy: -508.772 Base-Backbone interact. energy: 0.920 local terms energy: -599.592270 where: bonds (distance) C4'-P energy: -113.687 bonds (distance) P-C4' energy: -122.066 flat angles C4'-P-C4' energy: -128.715 flat angles P-C4'-P energy: -97.436 tors. eta vs tors. theta energy: -137.689 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1615.709199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.709199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.537981 (E_RNA) where: Base-Base interactions energy: -1083.513 where: short stacking energy: -453.822 Base-Backbone interact. energy: 4.097 local terms energy: -539.121462 where: bonds (distance) C4'-P energy: -109.853 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -123.770 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -111.758 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1476.330132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.330132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.586123 (E_RNA) where: Base-Base interactions energy: -949.272 where: short stacking energy: -439.611 Base-Backbone interact. energy: -1.936 local terms energy: -530.378268 where: bonds (distance) C4'-P energy: -113.329 bonds (distance) P-C4' energy: -118.868 flat angles C4'-P-C4' energy: -133.634 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: 5.256 (S_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: -1429.121089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.121089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.418480 (E_RNA) where: Base-Base interactions energy: -944.207 where: short stacking energy: -377.814 Base-Backbone interact. energy: -3.578 local terms energy: -486.633037 where: bonds (distance) C4'-P energy: -104.407 bonds (distance) P-C4' energy: -113.134 flat angles C4'-P-C4' energy: -118.670 flat angles P-C4'-P energy: -58.616 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1305.847188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.847188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.477222 (E_RNA) where: Base-Base interactions energy: -866.154 where: short stacking energy: -380.015 Base-Backbone interact. energy: 0.510 local terms energy: -448.833279 where: bonds (distance) C4'-P energy: -105.752 bonds (distance) P-C4' energy: -113.635 flat angles C4'-P-C4' energy: -103.074 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: 8.630 (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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2505.348691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.348691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.540648 (E_RNA) where: Base-Base interactions energy: -1733.170 where: short stacking energy: -719.268 Base-Backbone interact. energy: -5.063 local terms energy: -774.307280 where: bonds (distance) C4'-P energy: -133.608 bonds (distance) P-C4' energy: -141.998 flat angles C4'-P-C4' energy: -166.979 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -229.805 Dist. restrs. and SS energy: 7.192 (S_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: 486 Temperature: 0.950000 Total energy: -2318.149225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.149225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.080837 (E_RNA) where: Base-Base interactions energy: -1578.719 where: short stacking energy: -675.626 Base-Backbone interact. energy: -0.930 local terms energy: -743.431953 where: bonds (distance) C4'-P energy: -132.290 bonds (distance) P-C4' energy: -130.305 flat angles C4'-P-C4' energy: -165.097 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -217.683 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2209.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.706199 (E_RNA) where: Base-Base interactions energy: -1514.562 where: short stacking energy: -656.666 Base-Backbone interact. energy: -1.807 local terms energy: -694.337224 where: bonds (distance) C4'-P energy: -119.302 bonds (distance) P-C4' energy: -127.793 flat angles C4'-P-C4' energy: -154.071 flat angles P-C4'-P energy: -91.624 tors. eta vs tors. theta energy: -201.547 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2109.317026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.317026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.794895 (E_RNA) where: Base-Base interactions energy: -1434.880 where: short stacking energy: -612.753 Base-Backbone interact. energy: 0.525 local terms energy: -682.439829 where: bonds (distance) C4'-P energy: -121.492 bonds (distance) P-C4' energy: -127.049 flat angles C4'-P-C4' energy: -148.653 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -197.550 Dist. restrs. and SS energy: 7.478 (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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2034.443208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.443208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.864752 (E_RNA) where: Base-Base interactions energy: -1357.394 where: short stacking energy: -611.622 Base-Backbone interact. energy: -3.523 local terms energy: -680.948416 where: bonds (distance) C4'-P energy: -117.414 bonds (distance) P-C4' energy: -138.778 flat angles C4'-P-C4' energy: -146.277 flat angles P-C4'-P energy: -93.502 tors. eta vs tors. theta energy: -184.977 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1815.200388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.200388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.346526 (E_RNA) where: Base-Base interactions energy: -1158.644 where: short stacking energy: -498.620 Base-Backbone interact. energy: 4.697 local terms energy: -666.399526 where: bonds (distance) C4'-P energy: -124.455 bonds (distance) P-C4' energy: -132.348 flat angles C4'-P-C4' energy: -143.695 flat angles P-C4'-P energy: -109.756 tors. eta vs tors. theta energy: -156.146 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1656.362082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.362082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.569953 (E_RNA) where: Base-Base interactions energy: -1082.717 where: short stacking energy: -460.767 Base-Backbone interact. energy: -4.872 local terms energy: -570.980729 where: bonds (distance) C4'-P energy: -128.084 bonds (distance) P-C4' energy: -119.239 flat angles C4'-P-C4' energy: -129.585 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -115.430 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1512.443666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.443666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.978440 (E_RNA) where: Base-Base interactions energy: -983.531 where: short stacking energy: -418.088 Base-Backbone interact. energy: 1.733 local terms energy: -535.179782 where: bonds (distance) C4'-P energy: -115.668 bonds (distance) P-C4' energy: -124.816 flat angles C4'-P-C4' energy: -120.670 flat angles P-C4'-P energy: -73.661 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1404.024353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.024353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.089613 (E_RNA) where: Base-Base interactions energy: -901.395 where: short stacking energy: -347.861 Base-Backbone interact. energy: -6.160 local terms energy: -501.535187 where: bonds (distance) C4'-P energy: -111.105 bonds (distance) P-C4' energy: -133.102 flat angles C4'-P-C4' energy: -118.449 flat angles P-C4'-P energy: -65.058 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1279.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.502630 (E_RNA) where: Base-Base interactions energy: -803.498 where: short stacking energy: -355.919 Base-Backbone interact. energy: 1.105 local terms energy: -491.109723 where: bonds (distance) C4'-P energy: -119.385 bonds (distance) P-C4' energy: -114.542 flat angles C4'-P-C4' energy: -109.113 flat angles P-C4'-P energy: -62.573 tors. eta vs tors. theta energy: -85.497 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2465.045983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.045983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.244930 (E_RNA) where: Base-Base interactions energy: -1706.430 where: short stacking energy: -679.156 Base-Backbone interact. energy: -5.755 local terms energy: -760.059576 where: bonds (distance) C4'-P energy: -145.562 bonds (distance) P-C4' energy: -152.195 flat angles C4'-P-C4' energy: -160.169 flat angles P-C4'-P energy: -96.529 tors. eta vs tors. theta energy: -205.604 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2334.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.412708 (E_RNA) where: Base-Base interactions energy: -1606.229 where: short stacking energy: -697.030 Base-Backbone interact. energy: -2.444 local terms energy: -730.739751 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -141.896 flat angles C4'-P-C4' energy: -149.318 flat angles P-C4'-P energy: -101.728 tors. eta vs tors. theta energy: -221.993 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2222.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.985188 (E_RNA) where: Base-Base interactions energy: -1509.290 where: short stacking energy: -661.693 Base-Backbone interact. energy: -2.079 local terms energy: -712.616582 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -142.183 flat angles C4'-P-C4' energy: -147.489 flat angles P-C4'-P energy: -105.076 tors. eta vs tors. theta energy: -200.549 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2080.429321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.429321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.658240 (E_RNA) where: Base-Base interactions energy: -1410.772 where: short stacking energy: -568.403 Base-Backbone interact. energy: -1.269 local terms energy: -677.617729 where: bonds (distance) C4'-P energy: -138.962 bonds (distance) P-C4' energy: -138.356 flat angles C4'-P-C4' energy: -134.001 flat angles P-C4'-P energy: -93.969 tors. eta vs tors. theta energy: -172.330 Dist. restrs. and SS energy: 9.229 (S_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: -2017.512312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.512312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.941904 (E_RNA) where: Base-Base interactions energy: -1374.406 where: short stacking energy: -614.304 Base-Backbone interact. energy: 3.191 local terms energy: -652.727372 where: bonds (distance) C4'-P energy: -100.701 bonds (distance) P-C4' energy: -124.571 flat angles C4'-P-C4' energy: -151.194 flat angles P-C4'-P energy: -97.165 tors. eta vs tors. theta energy: -179.096 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1809.546852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.546852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.573423 (E_RNA) where: Base-Base interactions energy: -1202.440 where: short stacking energy: -506.223 Base-Backbone interact. energy: -3.140 local terms energy: -609.994049 where: bonds (distance) C4'-P energy: -114.130 bonds (distance) P-C4' energy: -118.116 flat angles C4'-P-C4' energy: -140.749 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -142.235 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1619.290269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.290269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.567690 (E_RNA) where: Base-Base interactions energy: -1021.232 where: short stacking energy: -440.923 Base-Backbone interact. energy: -2.154 local terms energy: -599.181733 where: bonds (distance) C4'-P energy: -129.994 bonds (distance) P-C4' energy: -130.585 flat angles C4'-P-C4' energy: -136.888 flat angles P-C4'-P energy: -76.901 tors. eta vs tors. theta energy: -124.813 Dist. restrs. and SS energy: 3.277 (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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1419.937845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.937845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.401865 (E_RNA) where: Base-Base interactions energy: -934.780 where: short stacking energy: -407.340 Base-Backbone interact. energy: -0.949 local terms energy: -490.672824 where: bonds (distance) C4'-P energy: -96.614 bonds (distance) P-C4' energy: -91.679 flat angles C4'-P-C4' energy: -112.485 flat angles P-C4'-P energy: -90.471 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: 6.464 (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: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1398.342078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.342078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.245460 (E_RNA) where: Base-Base interactions energy: -894.104 where: short stacking energy: -367.715 Base-Backbone interact. energy: 2.854 local terms energy: -516.995278 where: bonds (distance) C4'-P energy: -108.082 bonds (distance) P-C4' energy: -136.834 flat angles C4'-P-C4' energy: -123.098 flat angles P-C4'-P energy: -69.466 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 9.903 (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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1264.980963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.980963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.981569 (E_RNA) where: Base-Base interactions energy: -815.663 where: short stacking energy: -347.665 Base-Backbone interact. energy: -2.417 local terms energy: -475.902054 where: bonds (distance) C4'-P energy: -102.365 bonds (distance) P-C4' energy: -120.674 flat angles C4'-P-C4' energy: -112.283 flat angles P-C4'-P energy: -73.281 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 29.001 (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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2456.292425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.292425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.779521 (E_RNA) where: Base-Base interactions energy: -1708.750 where: short stacking energy: -714.528 Base-Backbone interact. energy: 4.975 local terms energy: -759.004094 where: bonds (distance) C4'-P energy: -138.441 bonds (distance) P-C4' energy: -134.541 flat angles C4'-P-C4' energy: -155.243 flat angles P-C4'-P energy: -102.734 tors. eta vs tors. theta energy: -228.046 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2375.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.347535 (E_RNA) where: Base-Base interactions energy: -1651.162 where: short stacking energy: -716.541 Base-Backbone interact. energy: -0.773 local terms energy: -727.412488 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -133.509 flat angles C4'-P-C4' energy: -151.088 flat angles P-C4'-P energy: -94.334 tors. eta vs tors. theta energy: -223.100 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2155.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.983615 (E_RNA) where: Base-Base interactions energy: -1470.370 where: short stacking energy: -609.769 Base-Backbone interact. energy: 0.768 local terms energy: -693.381553 where: bonds (distance) C4'-P energy: -120.264 bonds (distance) P-C4' energy: -130.557 flat angles C4'-P-C4' energy: -142.010 flat angles P-C4'-P energy: -115.841 tors. eta vs tors. theta energy: -184.710 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2179.125085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.125085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.902956 (E_RNA) where: Base-Base interactions energy: -1497.337 where: short stacking energy: -640.432 Base-Backbone interact. energy: -2.791 local terms energy: -680.774204 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -128.619 flat angles C4'-P-C4' energy: -140.317 flat angles P-C4'-P energy: -85.776 tors. eta vs tors. theta energy: -203.171 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2034.534663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.534663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.601328 (E_RNA) where: Base-Base interactions energy: -1364.572 where: short stacking energy: -588.626 Base-Backbone interact. energy: 1.798 local terms energy: -675.826979 where: bonds (distance) C4'-P energy: -125.761 bonds (distance) P-C4' energy: -116.193 flat angles C4'-P-C4' energy: -154.344 flat angles P-C4'-P energy: -93.363 tors. eta vs tors. theta energy: -186.166 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1767.651015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.651015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.697213 (E_RNA) where: Base-Base interactions energy: -1175.841 where: short stacking energy: -509.402 Base-Backbone interact. energy: -1.310 local terms energy: -594.546528 where: bonds (distance) C4'-P energy: -114.981 bonds (distance) P-C4' energy: -124.170 flat angles C4'-P-C4' energy: -136.464 flat angles P-C4'-P energy: -79.000 tors. eta vs tors. theta energy: -139.933 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1592.174895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.174895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.433554 (E_RNA) where: Base-Base interactions energy: -1022.297 where: short stacking energy: -441.487 Base-Backbone interact. energy: -1.304 local terms energy: -572.833340 where: bonds (distance) C4'-P energy: -116.710 bonds (distance) P-C4' energy: -127.766 flat angles C4'-P-C4' energy: -132.680 flat angles P-C4'-P energy: -73.769 tors. eta vs tors. theta energy: -121.908 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1388.720329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.720329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.124103 (E_RNA) where: Base-Base interactions energy: -902.108 where: short stacking energy: -391.680 Base-Backbone interact. energy: 1.866 local terms energy: -498.882325 where: bonds (distance) C4'-P energy: -93.510 bonds (distance) P-C4' energy: -125.625 flat angles C4'-P-C4' energy: -115.158 flat angles P-C4'-P energy: -76.670 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1384.203721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.203721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.060262 (E_RNA) where: Base-Base interactions energy: -905.226 where: short stacking energy: -362.225 Base-Backbone interact. energy: 12.203 local terms energy: -498.037828 where: bonds (distance) C4'-P energy: -105.938 bonds (distance) P-C4' energy: -130.545 flat angles C4'-P-C4' energy: -113.186 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1282.094654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.094654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.175035 (E_RNA) where: Base-Base interactions energy: -813.059 where: short stacking energy: -322.789 Base-Backbone interact. energy: -1.027 local terms energy: -485.088580 where: bonds (distance) C4'-P energy: -114.631 bonds (distance) P-C4' energy: -122.114 flat angles C4'-P-C4' energy: -99.221 flat angles P-C4'-P energy: -73.035 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 17.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2469.778422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.778422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.995596 (E_RNA) where: Base-Base interactions energy: -1689.745 where: short stacking energy: -704.153 Base-Backbone interact. energy: -2.438 local terms energy: -785.812216 where: bonds (distance) C4'-P energy: -139.165 bonds (distance) P-C4' energy: -154.989 flat angles C4'-P-C4' energy: -152.938 flat angles P-C4'-P energy: -121.424 tors. eta vs tors. theta energy: -217.296 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2371.445845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.445845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.652094 (E_RNA) where: Base-Base interactions energy: -1618.165 where: short stacking energy: -661.733 Base-Backbone interact. energy: -4.169 local terms energy: -754.317943 where: bonds (distance) C4'-P energy: -147.325 bonds (distance) P-C4' energy: -147.778 flat angles C4'-P-C4' energy: -147.862 flat angles P-C4'-P energy: -99.131 tors. eta vs tors. theta energy: -212.221 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2196.279422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.444616 (E_RNA) where: Base-Base interactions energy: -1506.169 where: short stacking energy: -635.558 Base-Backbone interact. energy: -2.707 local terms energy: -693.568580 where: bonds (distance) C4'-P energy: -120.848 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -135.356 flat angles P-C4'-P energy: -105.964 tors. eta vs tors. theta energy: -204.866 Dist. restrs. and SS energy: 6.165 (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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2166.927693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.927693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.268980 (E_RNA) where: Base-Base interactions energy: -1471.788 where: short stacking energy: -647.393 Base-Backbone interact. energy: -1.999 local terms energy: -699.482280 where: bonds (distance) C4'-P energy: -135.930 bonds (distance) P-C4' energy: -125.697 flat angles C4'-P-C4' energy: -145.249 flat angles P-C4'-P energy: -96.727 tors. eta vs tors. theta energy: -195.879 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2066.794952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.794952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.615602 (E_RNA) where: Base-Base interactions energy: -1374.368 where: short stacking energy: -606.624 Base-Backbone interact. energy: -0.004 local terms energy: -702.242977 where: bonds (distance) C4'-P energy: -132.827 bonds (distance) P-C4' energy: -126.591 flat angles C4'-P-C4' energy: -157.075 flat angles P-C4'-P energy: -102.700 tors. eta vs tors. theta energy: -183.050 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1748.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.069937 (E_RNA) where: Base-Base interactions energy: -1150.139 where: short stacking energy: -515.969 Base-Backbone interact. energy: -1.075 local terms energy: -601.855914 where: bonds (distance) C4'-P energy: -115.218 bonds (distance) P-C4' energy: -117.590 flat angles C4'-P-C4' energy: -143.979 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -144.553 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1623.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.906434 (E_RNA) where: Base-Base interactions energy: -1050.709 where: short stacking energy: -475.747 Base-Backbone interact. energy: -1.238 local terms energy: -575.959454 where: bonds (distance) C4'-P energy: -106.697 bonds (distance) P-C4' energy: -119.648 flat angles C4'-P-C4' energy: -137.251 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -132.756 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1446.296324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.296324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.555766 (E_RNA) where: Base-Base interactions energy: -929.576 where: short stacking energy: -354.690 Base-Backbone interact. energy: -4.789 local terms energy: -518.190775 where: bonds (distance) C4'-P energy: -119.148 bonds (distance) P-C4' energy: -133.133 flat angles C4'-P-C4' energy: -111.417 flat angles P-C4'-P energy: -77.001 tors. eta vs tors. theta energy: -77.492 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1348.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.927818 (E_RNA) where: Base-Base interactions energy: -872.611 where: short stacking energy: -344.233 Base-Backbone interact. energy: 1.908 local terms energy: -492.224702 where: bonds (distance) C4'-P energy: -93.677 bonds (distance) P-C4' energy: -128.104 flat angles C4'-P-C4' energy: -130.368 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 14.729 (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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1357.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.289392 (E_RNA) where: Base-Base interactions energy: -873.565 where: short stacking energy: -341.764 Base-Backbone interact. energy: -3.055 local terms energy: -487.669220 where: bonds (distance) C4'-P energy: -100.715 bonds (distance) P-C4' energy: -121.864 flat angles C4'-P-C4' energy: -105.144 flat angles P-C4'-P energy: -80.915 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2475.295286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.295286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.649144 (E_RNA) where: Base-Base interactions energy: -1717.204 where: short stacking energy: -685.493 Base-Backbone interact. energy: -1.333 local terms energy: -764.111458 where: bonds (distance) C4'-P energy: -152.757 bonds (distance) P-C4' energy: -124.528 flat angles C4'-P-C4' energy: -162.772 flat angles P-C4'-P energy: -108.996 tors. eta vs tors. theta energy: -215.059 Dist. restrs. and SS energy: 7.354 (S_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: 490 Temperature: 0.950000 Total energy: -2411.233797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.233797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.194100 (E_RNA) where: Base-Base interactions energy: -1640.949 where: short stacking energy: -730.964 Base-Backbone interact. energy: -2.303 local terms energy: -770.941726 where: bonds (distance) C4'-P energy: -137.220 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -153.762 flat angles P-C4'-P energy: -115.189 tors. eta vs tors. theta energy: -231.880 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2163.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.528972 (E_RNA) where: Base-Base interactions energy: -1452.894 where: short stacking energy: -620.269 Base-Backbone interact. energy: -1.432 local terms energy: -720.203546 where: bonds (distance) C4'-P energy: -122.241 bonds (distance) P-C4' energy: -137.848 flat angles C4'-P-C4' energy: -146.644 flat angles P-C4'-P energy: -109.223 tors. eta vs tors. theta energy: -204.248 Dist. restrs. and SS energy: 10.799 (S_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: 490 Temperature: 1.050000 Total energy: -2118.030238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.030238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.044882 (E_RNA) where: Base-Base interactions energy: -1434.312 where: short stacking energy: -638.971 Base-Backbone interact. energy: -2.567 local terms energy: -682.165599 where: bonds (distance) C4'-P energy: -118.525 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -137.628 flat angles P-C4'-P energy: -102.666 tors. eta vs tors. theta energy: -194.178 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2061.061706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.061706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.680808 (E_RNA) where: Base-Base interactions energy: -1386.718 where: short stacking energy: -598.457 Base-Backbone interact. energy: -6.421 local terms energy: -678.541984 where: bonds (distance) C4'-P energy: -122.744 bonds (distance) P-C4' energy: -123.095 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -97.852 tors. eta vs tors. theta energy: -185.596 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1734.133806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.133806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.215179 (E_RNA) where: Base-Base interactions energy: -1142.013 where: short stacking energy: -496.222 Base-Backbone interact. energy: -1.734 local terms energy: -598.468254 where: bonds (distance) C4'-P energy: -129.604 bonds (distance) P-C4' energy: -117.305 flat angles C4'-P-C4' energy: -139.414 flat angles P-C4'-P energy: -73.477 tors. eta vs tors. theta energy: -138.669 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1647.591573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.591573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.427957 (E_RNA) where: Base-Base interactions energy: -1078.185 where: short stacking energy: -480.012 Base-Backbone interact. energy: -2.185 local terms energy: -570.058558 where: bonds (distance) C4'-P energy: -106.615 bonds (distance) P-C4' energy: -121.384 flat angles C4'-P-C4' energy: -123.209 flat angles P-C4'-P energy: -83.675 tors. eta vs tors. theta energy: -135.175 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1454.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.648705 (E_RNA) where: Base-Base interactions energy: -949.291 where: short stacking energy: -406.552 Base-Backbone interact. energy: -3.759 local terms energy: -507.598623 where: bonds (distance) C4'-P energy: -106.614 bonds (distance) P-C4' energy: -117.109 flat angles C4'-P-C4' energy: -118.164 flat angles P-C4'-P energy: -81.474 tors. eta vs tors. theta energy: -84.239 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1358.394712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.304165 (E_RNA) where: Base-Base interactions energy: -894.490 where: short stacking energy: -390.992 Base-Backbone interact. energy: 0.990 local terms energy: -474.803584 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -112.663 flat angles C4'-P-C4' energy: -114.509 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: 9.909 (S_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: 490 Temperature: 1.350000 Total energy: -1274.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.676250 (E_RNA) where: Base-Base interactions energy: -815.737 where: short stacking energy: -341.022 Base-Backbone interact. energy: 5.270 local terms energy: -476.209449 where: bonds (distance) C4'-P energy: -103.812 bonds (distance) P-C4' energy: -108.728 flat angles C4'-P-C4' energy: -112.798 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2454.744615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.744615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.664950 (E_RNA) where: Base-Base interactions energy: -1712.627 where: short stacking energy: -681.979 Base-Backbone interact. energy: -2.998 local terms energy: -747.039994 where: bonds (distance) C4'-P energy: -132.037 bonds (distance) P-C4' energy: -146.226 flat angles C4'-P-C4' energy: -155.178 flat angles P-C4'-P energy: -108.688 tors. eta vs tors. theta energy: -204.912 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2353.961321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.961321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.824227 (E_RNA) where: Base-Base interactions energy: -1621.428 where: short stacking energy: -713.761 Base-Backbone interact. energy: -6.137 local terms energy: -730.258337 where: bonds (distance) C4'-P energy: -123.028 bonds (distance) P-C4' energy: -136.904 flat angles C4'-P-C4' energy: -154.818 flat angles P-C4'-P energy: -100.921 tors. eta vs tors. theta energy: -214.587 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2133.453513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.453513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.429599 (E_RNA) where: Base-Base interactions energy: -1467.030 where: short stacking energy: -616.598 Base-Backbone interact. energy: 1.199 local terms energy: -671.598166 where: bonds (distance) C4'-P energy: -128.152 bonds (distance) P-C4' energy: -136.382 flat angles C4'-P-C4' energy: -132.773 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -189.318 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2068.115953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.753838 (E_RNA) where: Base-Base interactions energy: -1364.532 where: short stacking energy: -572.036 Base-Backbone interact. energy: -4.537 local terms energy: -704.685068 where: bonds (distance) C4'-P energy: -136.766 bonds (distance) P-C4' energy: -135.523 flat angles C4'-P-C4' energy: -157.163 flat angles P-C4'-P energy: -91.248 tors. eta vs tors. theta energy: -183.985 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2031.780038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.780038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.719614 (E_RNA) where: Base-Base interactions energy: -1368.247 where: short stacking energy: -606.393 Base-Backbone interact. energy: 0.933 local terms energy: -665.405796 where: bonds (distance) C4'-P energy: -126.676 bonds (distance) P-C4' energy: -121.676 flat angles C4'-P-C4' energy: -140.027 flat angles P-C4'-P energy: -89.775 tors. eta vs tors. theta energy: -187.251 Dist. restrs. and SS energy: 0.940 (S_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: 491 Temperature: 1.150000 Total energy: -1774.538130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.538130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.044161 (E_RNA) where: Base-Base interactions energy: -1185.896 where: short stacking energy: -510.522 Base-Backbone interact. energy: 1.618 local terms energy: -596.766866 where: bonds (distance) C4'-P energy: -116.836 bonds (distance) P-C4' energy: -120.896 flat angles C4'-P-C4' energy: -121.872 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -142.758 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1623.588947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.588947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.815905 (E_RNA) where: Base-Base interactions energy: -1057.462 where: short stacking energy: -469.592 Base-Backbone interact. energy: 1.860 local terms energy: -570.214086 where: bonds (distance) C4'-P energy: -101.919 bonds (distance) P-C4' energy: -142.894 flat angles C4'-P-C4' energy: -126.705 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -123.215 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1517.126653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.126653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.872787 (E_RNA) where: Base-Base interactions energy: -994.652 where: short stacking energy: -417.753 Base-Backbone interact. energy: 4.144 local terms energy: -529.364751 where: bonds (distance) C4'-P energy: -97.609 bonds (distance) P-C4' energy: -120.430 flat angles C4'-P-C4' energy: -131.154 flat angles P-C4'-P energy: -78.340 tors. eta vs tors. theta energy: -101.832 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1370.342510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.342510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.504466 (E_RNA) where: Base-Base interactions energy: -910.999 where: short stacking energy: -369.942 Base-Backbone interact. energy: -1.810 local terms energy: -468.695430 where: bonds (distance) C4'-P energy: -114.925 bonds (distance) P-C4' energy: -125.881 flat angles C4'-P-C4' energy: -109.716 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 11.162 (S_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: 491 Temperature: 1.350000 Total energy: -1266.228392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.228392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.593936 (E_RNA) where: Base-Base interactions energy: -863.113 where: short stacking energy: -334.819 Base-Backbone interact. energy: 0.114 local terms energy: -412.594851 where: bonds (distance) C4'-P energy: -106.099 bonds (distance) P-C4' energy: -109.112 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 9.366 (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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2453.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.207641 (E_RNA) where: Base-Base interactions energy: -1707.254 where: short stacking energy: -689.032 Base-Backbone interact. energy: -5.378 local terms energy: -751.574942 where: bonds (distance) C4'-P energy: -149.568 bonds (distance) P-C4' energy: -129.101 flat angles C4'-P-C4' energy: -162.104 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -218.103 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2343.611123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.611123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.426978 (E_RNA) where: Base-Base interactions energy: -1605.503 where: short stacking energy: -711.171 Base-Backbone interact. energy: -2.965 local terms energy: -739.959416 where: bonds (distance) C4'-P energy: -137.119 bonds (distance) P-C4' energy: -134.891 flat angles C4'-P-C4' energy: -153.083 flat angles P-C4'-P energy: -98.321 tors. eta vs tors. theta energy: -216.546 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2161.115084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.115084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.834044 (E_RNA) where: Base-Base interactions energy: -1456.966 where: short stacking energy: -611.663 Base-Backbone interact. energy: -2.732 local terms energy: -709.135912 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -145.492 flat angles C4'-P-C4' energy: -145.445 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -192.710 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2062.450690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.450690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.660893 (E_RNA) where: Base-Base interactions energy: -1377.521 where: short stacking energy: -615.819 Base-Backbone interact. energy: -1.959 local terms energy: -695.181197 where: bonds (distance) C4'-P energy: -132.797 bonds (distance) P-C4' energy: -126.260 flat angles C4'-P-C4' energy: -153.643 flat angles P-C4'-P energy: -86.197 tors. eta vs tors. theta energy: -196.285 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2060.993463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.993463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.779365 (E_RNA) where: Base-Base interactions energy: -1382.294 where: short stacking energy: -611.221 Base-Backbone interact. energy: -2.670 local terms energy: -679.815799 where: bonds (distance) C4'-P energy: -122.028 bonds (distance) P-C4' energy: -105.403 flat angles C4'-P-C4' energy: -160.198 flat angles P-C4'-P energy: -92.665 tors. eta vs tors. theta energy: -199.521 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1744.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.347803 (E_RNA) where: Base-Base interactions energy: -1145.938 where: short stacking energy: -508.359 Base-Backbone interact. energy: -1.247 local terms energy: -607.163309 where: bonds (distance) C4'-P energy: -122.252 bonds (distance) P-C4' energy: -126.324 flat angles C4'-P-C4' energy: -122.569 flat angles P-C4'-P energy: -83.342 tors. eta vs tors. theta energy: -152.676 Dist. restrs. and SS energy: 10.012 (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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1664.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.895268 (E_RNA) where: Base-Base interactions energy: -1076.556 where: short stacking energy: -482.591 Base-Backbone interact. energy: -0.001 local terms energy: -590.338083 where: bonds (distance) C4'-P energy: -110.184 bonds (distance) P-C4' energy: -128.946 flat angles C4'-P-C4' energy: -129.717 flat angles P-C4'-P energy: -82.156 tors. eta vs tors. theta energy: -139.334 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1545.271901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.271901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.898496 (E_RNA) where: Base-Base interactions energy: -1021.159 where: short stacking energy: -431.249 Base-Backbone interact. energy: -5.580 local terms energy: -527.159101 where: bonds (distance) C4'-P energy: -108.256 bonds (distance) P-C4' energy: -117.109 flat angles C4'-P-C4' energy: -109.379 flat angles P-C4'-P energy: -74.214 tors. eta vs tors. theta energy: -118.200 Dist. restrs. and SS energy: 8.627 (S_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: 492 Temperature: 1.300000 Total energy: -1408.710629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.710629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.259537 (E_RNA) where: Base-Base interactions energy: -902.155 where: short stacking energy: -378.623 Base-Backbone interact. energy: -1.501 local terms energy: -510.603082 where: bonds (distance) C4'-P energy: -112.035 bonds (distance) P-C4' energy: -121.854 flat angles C4'-P-C4' energy: -130.389 flat angles P-C4'-P energy: -70.227 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 5.549 (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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1187.393667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.393667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.454742 (E_RNA) where: Base-Base interactions energy: -784.362 where: short stacking energy: -321.437 Base-Backbone interact. energy: 0.272 local terms energy: -412.364940 where: bonds (distance) C4'-P energy: -94.607 bonds (distance) P-C4' energy: -107.377 flat angles C4'-P-C4' energy: -107.069 flat angles P-C4'-P energy: -59.316 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2448.762443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.762443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.268258 (E_RNA) where: Base-Base interactions energy: -1688.966 where: short stacking energy: -693.415 Base-Backbone interact. energy: -2.559 local terms energy: -764.742741 where: bonds (distance) C4'-P energy: -139.402 bonds (distance) P-C4' energy: -140.083 flat angles C4'-P-C4' energy: -164.851 flat angles P-C4'-P energy: -99.832 tors. eta vs tors. theta energy: -220.575 Dist. restrs. and SS energy: 7.506 (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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2370.451410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.451410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.385102 (E_RNA) where: Base-Base interactions energy: -1643.090 where: short stacking energy: -688.425 Base-Backbone interact. energy: -4.596 local terms energy: -727.699175 where: bonds (distance) C4'-P energy: -124.510 bonds (distance) P-C4' energy: -129.578 flat angles C4'-P-C4' energy: -165.989 flat angles P-C4'-P energy: -96.020 tors. eta vs tors. theta energy: -211.602 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2208.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.119101 (E_RNA) where: Base-Base interactions energy: -1513.276 where: short stacking energy: -646.943 Base-Backbone interact. energy: 2.242 local terms energy: -706.084766 where: bonds (distance) C4'-P energy: -125.292 bonds (distance) P-C4' energy: -133.454 flat angles C4'-P-C4' energy: -147.886 flat angles P-C4'-P energy: -95.771 tors. eta vs tors. theta energy: -203.682 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2111.302872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.302872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.881124 (E_RNA) where: Base-Base interactions energy: -1437.601 where: short stacking energy: -614.054 Base-Backbone interact. energy: 1.020 local terms energy: -677.299558 where: bonds (distance) C4'-P energy: -114.554 bonds (distance) P-C4' energy: -142.537 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -99.028 tors. eta vs tors. theta energy: -190.086 Dist. restrs. and SS energy: 2.578 (S_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: -2023.761553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.761553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.092067 (E_RNA) where: Base-Base interactions energy: -1368.590 where: short stacking energy: -580.383 Base-Backbone interact. energy: -1.286 local terms energy: -665.215822 where: bonds (distance) C4'-P energy: -128.710 bonds (distance) P-C4' energy: -118.364 flat angles C4'-P-C4' energy: -140.118 flat angles P-C4'-P energy: -93.950 tors. eta vs tors. theta energy: -184.073 Dist. restrs. and SS energy: 11.331 (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: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1745.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.303670 (E_RNA) where: Base-Base interactions energy: -1161.452 where: short stacking energy: -507.652 Base-Backbone interact. energy: -2.643 local terms energy: -589.208924 where: bonds (distance) C4'-P energy: -101.610 bonds (distance) P-C4' energy: -121.084 flat angles C4'-P-C4' energy: -130.975 flat angles P-C4'-P energy: -86.232 tors. eta vs tors. theta energy: -149.309 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1616.306827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.306827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.640105 (E_RNA) where: Base-Base interactions energy: -1059.738 where: short stacking energy: -488.534 Base-Backbone interact. energy: -3.065 local terms energy: -556.837047 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -116.330 flat angles C4'-P-C4' energy: -120.270 flat angles P-C4'-P energy: -95.218 tors. eta vs tors. theta energy: -125.842 Dist. restrs. and SS energy: 3.333 (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: 493 Temperature: 1.250000 Total energy: -1481.808522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.808522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.626485 (E_RNA) where: Base-Base interactions energy: -950.423 where: short stacking energy: -419.213 Base-Backbone interact. energy: -5.022 local terms energy: -533.181502 where: bonds (distance) C4'-P energy: -116.874 bonds (distance) P-C4' energy: -117.322 flat angles C4'-P-C4' energy: -129.554 flat angles P-C4'-P energy: -79.541 tors. eta vs tors. theta energy: -89.891 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1467.997207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.997207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.659719 (E_RNA) where: Base-Base interactions energy: -966.454 where: short stacking energy: -394.506 Base-Backbone interact. energy: -5.675 local terms energy: -499.530861 where: bonds (distance) C4'-P energy: -128.064 bonds (distance) P-C4' energy: -119.280 flat angles C4'-P-C4' energy: -106.904 flat angles P-C4'-P energy: -72.106 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 3.663 (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: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1187.270848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.270848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.781525 (E_RNA) where: Base-Base interactions energy: -770.912 where: short stacking energy: -307.807 Base-Backbone interact. energy: -4.002 local terms energy: -423.867557 where: bonds (distance) C4'-P energy: -108.940 bonds (distance) P-C4' energy: -107.455 flat angles C4'-P-C4' energy: -123.895 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 11.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2435.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.038001 (E_RNA) where: Base-Base interactions energy: -1695.825 where: short stacking energy: -680.973 Base-Backbone interact. energy: -6.198 local terms energy: -739.014654 where: bonds (distance) C4'-P energy: -129.491 bonds (distance) P-C4' energy: -138.647 flat angles C4'-P-C4' energy: -159.485 flat angles P-C4'-P energy: -93.620 tors. eta vs tors. theta energy: -217.772 Dist. restrs. and SS energy: 6.020 (S_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: 494 Temperature: 0.950000 Total energy: -2357.147266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.147266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.008843 (E_RNA) where: Base-Base interactions energy: -1601.004 where: short stacking energy: -706.943 Base-Backbone interact. energy: -3.501 local terms energy: -756.504348 where: bonds (distance) C4'-P energy: -130.956 bonds (distance) P-C4' energy: -132.598 flat angles C4'-P-C4' energy: -160.352 flat angles P-C4'-P energy: -103.332 tors. eta vs tors. theta energy: -229.267 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2194.229868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.229868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.822924 (E_RNA) where: Base-Base interactions energy: -1503.384 where: short stacking energy: -638.861 Base-Backbone interact. energy: -2.073 local terms energy: -698.365396 where: bonds (distance) C4'-P energy: -123.952 bonds (distance) P-C4' energy: -129.407 flat angles C4'-P-C4' energy: -152.308 flat angles P-C4'-P energy: -97.175 tors. eta vs tors. theta energy: -195.524 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2101.664094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.664094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.278560 (E_RNA) where: Base-Base interactions energy: -1444.884 where: short stacking energy: -638.321 Base-Backbone interact. energy: 2.015 local terms energy: -664.409316 where: bonds (distance) C4'-P energy: -127.698 bonds (distance) P-C4' energy: -103.529 flat angles C4'-P-C4' energy: -150.170 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -199.034 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2029.176746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.176746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.142679 (E_RNA) where: Base-Base interactions energy: -1360.165 where: short stacking energy: -599.212 Base-Backbone interact. energy: -2.370 local terms energy: -682.607036 where: bonds (distance) C4'-P energy: -129.151 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -153.239 flat angles P-C4'-P energy: -92.978 tors. eta vs tors. theta energy: -191.332 Dist. restrs. and SS energy: 15.966 (S_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: 494 Temperature: 1.150000 Total energy: -1688.293184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.293184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.473867 (E_RNA) where: Base-Base interactions energy: -1079.191 where: short stacking energy: -465.226 Base-Backbone interact. energy: -0.019 local terms energy: -616.263966 where: bonds (distance) C4'-P energy: -122.927 bonds (distance) P-C4' energy: -124.634 flat angles C4'-P-C4' energy: -145.101 flat angles P-C4'-P energy: -86.012 tors. eta vs tors. theta energy: -137.591 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1633.605867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.605867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.205134 (E_RNA) where: Base-Base interactions energy: -1108.154 where: short stacking energy: -497.752 Base-Backbone interact. energy: 1.841 local terms energy: -529.892142 where: bonds (distance) C4'-P energy: -73.778 bonds (distance) P-C4' energy: -116.752 flat angles C4'-P-C4' energy: -126.886 flat angles P-C4'-P energy: -94.720 tors. eta vs tors. theta energy: -117.756 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1485.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.001203 (E_RNA) where: Base-Base interactions energy: -976.950 where: short stacking energy: -397.966 Base-Backbone interact. energy: 0.360 local terms energy: -513.410839 where: bonds (distance) C4'-P energy: -111.542 bonds (distance) P-C4' energy: -110.494 flat angles C4'-P-C4' energy: -126.696 flat angles P-C4'-P energy: -74.267 tors. eta vs tors. theta energy: -90.412 Dist. restrs. and SS energy: 4.313 (S_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: 494 Temperature: 1.300000 Total energy: -1419.411518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.475390 (E_RNA) where: Base-Base interactions energy: -935.270 where: short stacking energy: -413.138 Base-Backbone interact. energy: -0.042 local terms energy: -498.163315 where: bonds (distance) C4'-P energy: -109.865 bonds (distance) P-C4' energy: -102.975 flat angles C4'-P-C4' energy: -114.949 flat angles P-C4'-P energy: -83.044 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 14.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1266.559771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.559771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.287485 (E_RNA) where: Base-Base interactions energy: -813.177 where: short stacking energy: -331.921 Base-Backbone interact. energy: 0.128 local terms energy: -457.238444 where: bonds (distance) C4'-P energy: -104.684 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -100.415 flat angles P-C4'-P energy: -56.409 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2439.944761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.944761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.305494 (E_RNA) where: Base-Base interactions energy: -1714.509 where: short stacking energy: -691.828 Base-Backbone interact. energy: -2.269 local terms energy: -730.528121 where: bonds (distance) C4'-P energy: -122.678 bonds (distance) P-C4' energy: -132.195 flat angles C4'-P-C4' energy: -155.490 flat angles P-C4'-P energy: -107.287 tors. eta vs tors. theta energy: -212.878 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2367.484670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.484670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.685672 (E_RNA) where: Base-Base interactions energy: -1627.387 where: short stacking energy: -698.826 Base-Backbone interact. energy: -0.174 local terms energy: -746.123883 where: bonds (distance) C4'-P energy: -119.581 bonds (distance) P-C4' energy: -145.401 flat angles C4'-P-C4' energy: -152.788 flat angles P-C4'-P energy: -101.502 tors. eta vs tors. theta energy: -226.852 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2218.448037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.448037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.416299 (E_RNA) where: Base-Base interactions energy: -1519.236 where: short stacking energy: -640.731 Base-Backbone interact. energy: -0.068 local terms energy: -709.112213 where: bonds (distance) C4'-P energy: -135.489 bonds (distance) P-C4' energy: -120.212 flat angles C4'-P-C4' energy: -161.410 flat angles P-C4'-P energy: -96.255 tors. eta vs tors. theta energy: -195.746 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2088.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.965937 (E_RNA) where: Base-Base interactions energy: -1420.970 where: short stacking energy: -571.586 Base-Backbone interact. energy: 4.451 local terms energy: -677.447496 where: bonds (distance) C4'-P energy: -135.593 bonds (distance) P-C4' energy: -133.781 flat angles C4'-P-C4' energy: -143.986 flat angles P-C4'-P energy: -90.964 tors. eta vs tors. theta energy: -173.123 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1988.641494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.641494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.360323 (E_RNA) where: Base-Base interactions energy: -1339.209 where: short stacking energy: -595.346 Base-Backbone interact. energy: 1.239 local terms energy: -663.390094 where: bonds (distance) C4'-P energy: -115.077 bonds (distance) P-C4' energy: -125.969 flat angles C4'-P-C4' energy: -145.537 flat angles P-C4'-P energy: -95.193 tors. eta vs tors. theta energy: -181.614 Dist. restrs. and SS energy: 12.719 (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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1698.315172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.315172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.162232 (E_RNA) where: Base-Base interactions energy: -1131.639 where: short stacking energy: -474.766 Base-Backbone interact. energy: -0.518 local terms energy: -569.005231 where: bonds (distance) C4'-P energy: -113.293 bonds (distance) P-C4' energy: -120.709 flat angles C4'-P-C4' energy: -130.916 flat angles P-C4'-P energy: -72.418 tors. eta vs tors. theta energy: -131.670 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1628.144122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.144122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.885208 (E_RNA) where: Base-Base interactions energy: -1079.200 where: short stacking energy: -480.744 Base-Backbone interact. energy: 0.928 local terms energy: -552.612805 where: bonds (distance) C4'-P energy: -101.035 bonds (distance) P-C4' energy: -122.697 flat angles C4'-P-C4' energy: -126.289 flat angles P-C4'-P energy: -80.128 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1500.254504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.254504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.439578 (E_RNA) where: Base-Base interactions energy: -1004.555 where: short stacking energy: -413.561 Base-Backbone interact. energy: 1.397 local terms energy: -503.281482 where: bonds (distance) C4'-P energy: -92.091 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -123.853 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -108.101 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1398.177763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.177763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.512360 (E_RNA) where: Base-Base interactions energy: -931.852 where: short stacking energy: -384.620 Base-Backbone interact. energy: -2.292 local terms energy: -475.368708 where: bonds (distance) C4'-P energy: -105.227 bonds (distance) P-C4' energy: -105.689 flat angles C4'-P-C4' energy: -105.950 flat angles P-C4'-P energy: -81.051 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: 11.335 (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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1250.429774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.429774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.949409 (E_RNA) where: Base-Base interactions energy: -834.917 where: short stacking energy: -327.490 Base-Backbone interact. energy: 5.592 local terms energy: -431.624081 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -116.752 flat angles C4'-P-C4' energy: -96.609 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2441.586529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.586529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.517296 (E_RNA) where: Base-Base interactions energy: -1684.741 where: short stacking energy: -691.173 Base-Backbone interact. energy: -4.739 local terms energy: -759.036860 where: bonds (distance) C4'-P energy: -142.488 bonds (distance) P-C4' energy: -155.291 flat angles C4'-P-C4' energy: -142.848 flat angles P-C4'-P energy: -104.600 tors. eta vs tors. theta energy: -213.811 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2404.178756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.178756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.701045 (E_RNA) where: Base-Base interactions energy: -1636.451 where: short stacking energy: -729.255 Base-Backbone interact. energy: -0.671 local terms energy: -771.579686 where: bonds (distance) C4'-P energy: -136.873 bonds (distance) P-C4' energy: -138.219 flat angles C4'-P-C4' energy: -159.302 flat angles P-C4'-P energy: -108.922 tors. eta vs tors. theta energy: -228.265 Dist. restrs. and SS energy: 4.522 (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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2178.648319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.648319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.802522 (E_RNA) where: Base-Base interactions energy: -1485.667 where: short stacking energy: -649.153 Base-Backbone interact. energy: -1.606 local terms energy: -694.528912 where: bonds (distance) C4'-P energy: -128.811 bonds (distance) P-C4' energy: -140.041 flat angles C4'-P-C4' energy: -134.215 flat angles P-C4'-P energy: -90.000 tors. eta vs tors. theta energy: -201.462 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2149.066212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.066212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.935018 (E_RNA) where: Base-Base interactions energy: -1476.237 where: short stacking energy: -638.040 Base-Backbone interact. energy: -4.663 local terms energy: -679.034959 where: bonds (distance) C4'-P energy: -121.288 bonds (distance) P-C4' energy: -123.329 flat angles C4'-P-C4' energy: -143.728 flat angles P-C4'-P energy: -94.902 tors. eta vs tors. theta energy: -195.789 Dist. restrs. and SS energy: 10.869 (S_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: 496 Temperature: 1.100000 Total energy: -2003.270641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.270641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.708839 (E_RNA) where: Base-Base interactions energy: -1379.646 where: short stacking energy: -589.563 Base-Backbone interact. energy: 2.940 local terms energy: -639.003031 where: bonds (distance) C4'-P energy: -110.462 bonds (distance) P-C4' energy: -134.394 flat angles C4'-P-C4' energy: -130.355 flat angles P-C4'-P energy: -83.274 tors. eta vs tors. theta energy: -180.519 Dist. restrs. and SS energy: 12.438 (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: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1787.923728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.923728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.701652 (E_RNA) where: Base-Base interactions energy: -1166.503 where: short stacking energy: -490.494 Base-Backbone interact. energy: -0.376 local terms energy: -627.823109 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -127.358 flat angles C4'-P-C4' energy: -122.726 flat angles P-C4'-P energy: -96.017 tors. eta vs tors. theta energy: -144.628 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1557.481411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.481411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.176116 (E_RNA) where: Base-Base interactions energy: -1009.626 where: short stacking energy: -448.212 Base-Backbone interact. energy: 2.749 local terms energy: -552.299731 where: bonds (distance) C4'-P energy: -122.320 bonds (distance) P-C4' energy: -118.589 flat angles C4'-P-C4' energy: -117.107 flat angles P-C4'-P energy: -82.211 tors. eta vs tors. theta energy: -112.073 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1474.057137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.057137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.016798 (E_RNA) where: Base-Base interactions energy: -967.949 where: short stacking energy: -417.562 Base-Backbone interact. energy: -3.400 local terms energy: -513.668036 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -105.984 flat angles P-C4'-P energy: -70.763 tors. eta vs tors. theta energy: -95.823 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1358.820502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.820502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.320134 (E_RNA) where: Base-Base interactions energy: -882.480 where: short stacking energy: -355.138 Base-Backbone interact. energy: -1.887 local terms energy: -486.953582 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -121.308 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 12.500 (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: 496 Temperature: 1.350000 Total energy: -1349.752895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.752895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.320541 (E_RNA) where: Base-Base interactions energy: -884.077 where: short stacking energy: -353.135 Base-Backbone interact. energy: -2.415 local terms energy: -470.828173 where: bonds (distance) C4'-P energy: -118.467 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -107.795 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 7.568 (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: 497 Temperature: 0.900000 Total energy: -2454.605314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.605314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.784110 (E_RNA) where: Base-Base interactions energy: -1701.907 where: short stacking energy: -702.572 Base-Backbone interact. energy: -3.095 local terms energy: -755.781999 where: bonds (distance) C4'-P energy: -127.158 bonds (distance) P-C4' energy: -138.561 flat angles C4'-P-C4' energy: -159.102 flat angles P-C4'-P energy: -108.653 tors. eta vs tors. theta energy: -222.309 Dist. restrs. and SS energy: 6.179 (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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2360.139682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.139682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.856334 (E_RNA) where: Base-Base interactions energy: -1610.847 where: short stacking energy: -695.850 Base-Backbone interact. energy: -1.235 local terms energy: -753.773779 where: bonds (distance) C4'-P energy: -125.239 bonds (distance) P-C4' energy: -140.361 flat angles C4'-P-C4' energy: -167.449 flat angles P-C4'-P energy: -102.544 tors. eta vs tors. theta energy: -218.181 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2225.629967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.629967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.377384 (E_RNA) where: Base-Base interactions energy: -1530.266 where: short stacking energy: -645.078 Base-Backbone interact. energy: -1.409 local terms energy: -695.701999 where: bonds (distance) C4'-P energy: -120.755 bonds (distance) P-C4' energy: -135.844 flat angles C4'-P-C4' energy: -140.474 flat angles P-C4'-P energy: -102.608 tors. eta vs tors. theta energy: -196.022 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2130.849062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.849062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.202668 (E_RNA) where: Base-Base interactions energy: -1486.768 where: short stacking energy: -611.480 Base-Backbone interact. energy: -0.860 local terms energy: -652.574300 where: bonds (distance) C4'-P energy: -124.413 bonds (distance) P-C4' energy: -123.588 flat angles C4'-P-C4' energy: -140.309 flat angles P-C4'-P energy: -91.214 tors. eta vs tors. theta energy: -173.050 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2005.426927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.426927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.863717 (E_RNA) where: Base-Base interactions energy: -1378.458 where: short stacking energy: -603.007 Base-Backbone interact. energy: 2.627 local terms energy: -640.032602 where: bonds (distance) C4'-P energy: -116.702 bonds (distance) P-C4' energy: -130.087 flat angles C4'-P-C4' energy: -132.602 flat angles P-C4'-P energy: -92.280 tors. eta vs tors. theta energy: -168.362 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1768.185649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.185649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.782284 (E_RNA) where: Base-Base interactions energy: -1163.574 where: short stacking energy: -486.868 Base-Backbone interact. energy: 0.033 local terms energy: -609.241458 where: bonds (distance) C4'-P energy: -114.998 bonds (distance) P-C4' energy: -143.013 flat angles C4'-P-C4' energy: -132.368 flat angles P-C4'-P energy: -87.300 tors. eta vs tors. theta energy: -131.563 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1557.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.209839 (E_RNA) where: Base-Base interactions energy: -1012.711 where: short stacking energy: -442.099 Base-Backbone interact. energy: 0.608 local terms energy: -549.107158 where: bonds (distance) C4'-P energy: -106.364 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -125.359 flat angles P-C4'-P energy: -80.095 tors. eta vs tors. theta energy: -103.659 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1468.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.194867 (E_RNA) where: Base-Base interactions energy: -975.368 where: short stacking energy: -418.377 Base-Backbone interact. energy: 3.537 local terms energy: -503.363593 where: bonds (distance) C4'-P energy: -111.088 bonds (distance) P-C4' energy: -102.338 flat angles C4'-P-C4' energy: -129.417 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1389.392016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.392016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.238741 (E_RNA) where: Base-Base interactions energy: -891.060 where: short stacking energy: -379.649 Base-Backbone interact. energy: 0.475 local terms energy: -505.652850 where: bonds (distance) C4'-P energy: -101.231 bonds (distance) P-C4' energy: -112.978 flat angles C4'-P-C4' energy: -111.378 flat angles P-C4'-P energy: -90.249 tors. eta vs tors. theta energy: -89.818 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1305.791587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.791587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.634941 (E_RNA) where: Base-Base interactions energy: -846.004 where: short stacking energy: -376.720 Base-Backbone interact. energy: -0.034 local terms energy: -465.597200 where: bonds (distance) C4'-P energy: -115.462 bonds (distance) P-C4' energy: -113.218 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -66.653 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2420.878335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.878335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.064895 (E_RNA) where: Base-Base interactions energy: -1674.985 where: short stacking energy: -695.996 Base-Backbone interact. energy: -2.367 local terms energy: -750.713019 where: bonds (distance) C4'-P energy: -131.375 bonds (distance) P-C4' energy: -138.105 flat angles C4'-P-C4' energy: -160.328 flat angles P-C4'-P energy: -109.651 tors. eta vs tors. theta energy: -211.256 Dist. restrs. and SS energy: 7.187 (S_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: 498 Temperature: 0.950000 Total energy: -2370.427359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.427359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.819417 (E_RNA) where: Base-Base interactions energy: -1610.935 where: short stacking energy: -693.485 Base-Backbone interact. energy: 5.650 local terms energy: -768.533936 where: bonds (distance) C4'-P energy: -148.643 bonds (distance) P-C4' energy: -130.865 flat angles C4'-P-C4' energy: -154.998 flat angles P-C4'-P energy: -104.160 tors. eta vs tors. theta energy: -229.868 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2203.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.683290 (E_RNA) where: Base-Base interactions energy: -1498.746 where: short stacking energy: -638.093 Base-Backbone interact. energy: -0.460 local terms energy: -706.477558 where: bonds (distance) C4'-P energy: -136.645 bonds (distance) P-C4' energy: -137.924 flat angles C4'-P-C4' energy: -154.662 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -200.155 Dist. restrs. and SS energy: 2.439 (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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2118.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.486212 (E_RNA) where: Base-Base interactions energy: -1430.380 where: short stacking energy: -595.325 Base-Backbone interact. energy: -0.676 local terms energy: -706.430489 where: bonds (distance) C4'-P energy: -132.685 bonds (distance) P-C4' energy: -131.050 flat angles C4'-P-C4' energy: -143.382 flat angles P-C4'-P energy: -110.964 tors. eta vs tors. theta energy: -188.350 Dist. restrs. and SS energy: 18.610 (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: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2061.900961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.900961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.439874 (E_RNA) where: Base-Base interactions energy: -1405.624 where: short stacking energy: -593.051 Base-Backbone interact. energy: -3.033 local terms energy: -666.783085 where: bonds (distance) C4'-P energy: -129.417 bonds (distance) P-C4' energy: -118.248 flat angles C4'-P-C4' energy: -154.448 flat angles P-C4'-P energy: -93.213 tors. eta vs tors. theta energy: -171.457 Dist. restrs. and SS energy: 13.539 (S_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: 498 Temperature: 1.150000 Total energy: -1819.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.980083 (E_RNA) where: Base-Base interactions energy: -1206.524 where: short stacking energy: -501.133 Base-Backbone interact. energy: 2.539 local terms energy: -618.995598 where: bonds (distance) C4'-P energy: -125.033 bonds (distance) P-C4' energy: -129.625 flat angles C4'-P-C4' energy: -134.024 flat angles P-C4'-P energy: -80.744 tors. eta vs tors. theta energy: -149.570 Dist. restrs. and SS energy: 3.782 (S_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: 498 Temperature: 1.200000 Total energy: -1652.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.087130 (E_RNA) where: Base-Base interactions energy: -1051.357 where: short stacking energy: -461.250 Base-Backbone interact. energy: -0.705 local terms energy: -606.025166 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -123.574 flat angles C4'-P-C4' energy: -129.994 flat angles P-C4'-P energy: -90.660 tors. eta vs tors. theta energy: -138.407 Dist. restrs. and SS energy: 5.590 (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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1387.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.926751 (E_RNA) where: Base-Base interactions energy: -873.227 where: short stacking energy: -370.854 Base-Backbone interact. energy: 2.660 local terms energy: -530.359171 where: bonds (distance) C4'-P energy: -116.437 bonds (distance) P-C4' energy: -139.633 flat angles C4'-P-C4' energy: -129.968 flat angles P-C4'-P energy: -65.610 tors. eta vs tors. theta energy: -78.710 Dist. restrs. and SS energy: 13.829 (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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1399.240846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.240846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.761691 (E_RNA) where: Base-Base interactions energy: -925.998 where: short stacking energy: -394.414 Base-Backbone interact. energy: -2.687 local terms energy: -475.077343 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -103.332 flat angles C4'-P-C4' energy: -110.020 flat angles P-C4'-P energy: -61.511 tors. eta vs tors. theta energy: -93.678 Dist. restrs. and SS energy: 4.521 (S_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: 498 Temperature: 1.350000 Total energy: -1358.952707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.952707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.527417 (E_RNA) where: Base-Base interactions energy: -881.961 where: short stacking energy: -360.533 Base-Backbone interact. energy: -5.667 local terms energy: -475.898841 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -105.031 flat angles C4'-P-C4' energy: -114.923 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2440.275073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.275073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.348562 (E_RNA) where: Base-Base interactions energy: -1695.555 where: short stacking energy: -675.702 Base-Backbone interact. energy: 0.048 local terms energy: -751.841709 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -138.937 flat angles C4'-P-C4' energy: -162.001 flat angles P-C4'-P energy: -109.413 tors. eta vs tors. theta energy: -216.018 Dist. restrs. and SS energy: 7.073 (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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2374.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.343797 (E_RNA) where: Base-Base interactions energy: -1607.459 where: short stacking energy: -700.844 Base-Backbone interact. energy: -0.107 local terms energy: -771.777457 where: bonds (distance) C4'-P energy: -139.080 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -164.387 flat angles P-C4'-P energy: -117.137 tors. eta vs tors. theta energy: -221.553 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2202.984737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.984737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.384913 (E_RNA) where: Base-Base interactions energy: -1484.881 where: short stacking energy: -647.713 Base-Backbone interact. energy: -4.655 local terms energy: -716.849132 where: bonds (distance) C4'-P energy: -138.860 bonds (distance) P-C4' energy: -135.000 flat angles C4'-P-C4' energy: -148.788 flat angles P-C4'-P energy: -99.581 tors. eta vs tors. theta energy: -194.620 Dist. restrs. and SS energy: 3.400 (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: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2093.347204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.347204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.577230 (E_RNA) where: Base-Base interactions energy: -1432.006 where: short stacking energy: -617.023 Base-Backbone interact. energy: -1.804 local terms energy: -680.767211 where: bonds (distance) C4'-P energy: -121.356 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -146.689 flat angles P-C4'-P energy: -99.408 tors. eta vs tors. theta energy: -186.430 Dist. restrs. and SS energy: 21.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2008.557106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.557106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.023406 (E_RNA) where: Base-Base interactions energy: -1355.470 where: short stacking energy: -565.775 Base-Backbone interact. energy: -3.505 local terms energy: -656.049112 where: bonds (distance) C4'-P energy: -111.137 bonds (distance) P-C4' energy: -129.071 flat angles C4'-P-C4' energy: -143.837 flat angles P-C4'-P energy: -99.818 tors. eta vs tors. theta energy: -172.186 Dist. restrs. and SS energy: 6.466 (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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1772.789796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.789796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.808574 (E_RNA) where: Base-Base interactions energy: -1183.188 where: short stacking energy: -508.757 Base-Backbone interact. energy: 0.455 local terms energy: -595.076297 where: bonds (distance) C4'-P energy: -120.751 bonds (distance) P-C4' energy: -109.861 flat angles C4'-P-C4' energy: -129.282 flat angles P-C4'-P energy: -91.465 tors. eta vs tors. theta energy: -143.716 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1635.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.426125 (E_RNA) where: Base-Base interactions energy: -1094.900 where: short stacking energy: -473.017 Base-Backbone interact. energy: -1.348 local terms energy: -543.177661 where: bonds (distance) C4'-P energy: -112.537 bonds (distance) P-C4' energy: -106.190 flat angles C4'-P-C4' energy: -126.713 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -129.552 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1465.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.735239 (E_RNA) where: Base-Base interactions energy: -961.972 where: short stacking energy: -407.143 Base-Backbone interact. energy: 1.437 local terms energy: -513.200401 where: bonds (distance) C4'-P energy: -92.758 bonds (distance) P-C4' energy: -126.002 flat angles C4'-P-C4' energy: -132.156 flat angles P-C4'-P energy: -67.345 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1302.978387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.978387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.425195 (E_RNA) where: Base-Base interactions energy: -850.676 where: short stacking energy: -340.700 Base-Backbone interact. energy: -2.649 local terms energy: -464.100250 where: bonds (distance) C4'-P energy: -109.168 bonds (distance) P-C4' energy: -111.074 flat angles C4'-P-C4' energy: -113.916 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1285.735732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.735732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.679245 (E_RNA) where: Base-Base interactions energy: -840.519 where: short stacking energy: -355.882 Base-Backbone interact. energy: -3.001 local terms energy: -454.158472 where: bonds (distance) C4'-P energy: -104.956 bonds (distance) P-C4' energy: -108.939 flat angles C4'-P-C4' energy: -111.164 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 11.944 (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: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2453.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.533663 (E_RNA) where: Base-Base interactions energy: -1693.769 where: short stacking energy: -710.632 Base-Backbone interact. energy: -4.030 local terms energy: -762.734277 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -141.281 flat angles C4'-P-C4' energy: -160.374 flat angles P-C4'-P energy: -111.072 tors. eta vs tors. theta energy: -220.259 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2403.260256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.260256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.098511 (E_RNA) where: Base-Base interactions energy: -1647.137 where: short stacking energy: -734.497 Base-Backbone interact. energy: 1.076 local terms energy: -761.037212 where: bonds (distance) C4'-P energy: -130.902 bonds (distance) P-C4' energy: -138.937 flat angles C4'-P-C4' energy: -155.480 flat angles P-C4'-P energy: -105.600 tors. eta vs tors. theta energy: -230.119 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2229.406818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.959281 (E_RNA) where: Base-Base interactions energy: -1527.506 where: short stacking energy: -661.299 Base-Backbone interact. energy: -4.246 local terms energy: -704.206521 where: bonds (distance) C4'-P energy: -117.163 bonds (distance) P-C4' energy: -130.546 flat angles C4'-P-C4' energy: -149.103 flat angles P-C4'-P energy: -103.820 tors. eta vs tors. theta energy: -203.575 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2115.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.568465 (E_RNA) where: Base-Base interactions energy: -1424.982 where: short stacking energy: -604.003 Base-Backbone interact. energy: 1.304 local terms energy: -707.890370 where: bonds (distance) C4'-P energy: -129.711 bonds (distance) P-C4' energy: -128.654 flat angles C4'-P-C4' energy: -150.583 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -193.389 Dist. restrs. and SS energy: 15.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2026.989605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.989605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.956694 (E_RNA) where: Base-Base interactions energy: -1353.819 where: short stacking energy: -590.491 Base-Backbone interact. energy: -3.136 local terms energy: -674.001761 where: bonds (distance) C4'-P energy: -113.758 bonds (distance) P-C4' energy: -133.547 flat angles C4'-P-C4' energy: -144.737 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -177.583 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1788.585851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.585851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.787614 (E_RNA) where: Base-Base interactions energy: -1217.118 where: short stacking energy: -520.398 Base-Backbone interact. energy: 1.738 local terms energy: -577.406989 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -129.466 flat angles C4'-P-C4' energy: -129.140 flat angles P-C4'-P energy: -87.267 tors. eta vs tors. theta energy: -142.488 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1638.436875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.436875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.912783 (E_RNA) where: Base-Base interactions energy: -1108.531 where: short stacking energy: -462.226 Base-Backbone interact. energy: 3.728 local terms energy: -539.110294 where: bonds (distance) C4'-P energy: -120.834 bonds (distance) P-C4' energy: -118.024 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -88.742 tors. eta vs tors. theta energy: -117.453 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1488.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.633772 (E_RNA) where: Base-Base interactions energy: -962.105 where: short stacking energy: -411.461 Base-Backbone interact. energy: 2.712 local terms energy: -544.240173 where: bonds (distance) C4'-P energy: -118.458 bonds (distance) P-C4' energy: -124.280 flat angles C4'-P-C4' energy: -144.427 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 15.193 (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: 500 Temperature: 1.300000 Total energy: -1337.110757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.110757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.943276 (E_RNA) where: Base-Base interactions energy: -844.925 where: short stacking energy: -357.317 Base-Backbone interact. energy: 2.286 local terms energy: -507.304050 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -128.774 flat angles C4'-P-C4' energy: -116.925 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 12.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1268.852933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.852933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.612763 (E_RNA) where: Base-Base interactions energy: -850.345 where: short stacking energy: -350.147 Base-Backbone interact. energy: 4.849 local terms energy: -438.116702 where: bonds (distance) C4'-P energy: -94.387 bonds (distance) P-C4' energy: -101.706 flat angles C4'-P-C4' energy: -101.750 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -81.190 Dist. restrs. and SS energy: 14.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2448.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.133491 (E_RNA) where: Base-Base interactions energy: -1691.222 where: short stacking energy: -697.075 Base-Backbone interact. energy: -4.609 local terms energy: -760.302335 where: bonds (distance) C4'-P energy: -123.355 bonds (distance) P-C4' energy: -147.264 flat angles C4'-P-C4' energy: -157.960 flat angles P-C4'-P energy: -109.266 tors. eta vs tors. theta energy: -222.457 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2351.109283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.109283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.112482 (E_RNA) where: Base-Base interactions energy: -1573.340 where: short stacking energy: -654.722 Base-Backbone interact. energy: -4.165 local terms energy: -778.607511 where: bonds (distance) C4'-P energy: -137.739 bonds (distance) P-C4' energy: -151.805 flat angles C4'-P-C4' energy: -155.138 flat angles P-C4'-P energy: -118.948 tors. eta vs tors. theta energy: -214.978 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2203.871684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.871684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.683029 (E_RNA) where: Base-Base interactions energy: -1501.265 where: short stacking energy: -631.284 Base-Backbone interact. energy: 4.038 local terms energy: -715.456451 where: bonds (distance) C4'-P energy: -128.398 bonds (distance) P-C4' energy: -148.771 flat angles C4'-P-C4' energy: -134.020 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -207.341 Dist. restrs. and SS energy: 8.811 (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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2149.806388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.806388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.503438 (E_RNA) where: Base-Base interactions energy: -1457.118 where: short stacking energy: -622.166 Base-Backbone interact. energy: -1.880 local terms energy: -700.505914 where: bonds (distance) C4'-P energy: -131.357 bonds (distance) P-C4' energy: -135.331 flat angles C4'-P-C4' energy: -146.611 flat angles P-C4'-P energy: -103.444 tors. eta vs tors. theta energy: -183.763 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2054.067242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.067242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.815449 (E_RNA) where: Base-Base interactions energy: -1393.473 where: short stacking energy: -599.596 Base-Backbone interact. energy: -3.274 local terms energy: -661.067844 where: bonds (distance) C4'-P energy: -130.956 bonds (distance) P-C4' energy: -124.951 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -85.015 tors. eta vs tors. theta energy: -171.836 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1787.413637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.413637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.657059 (E_RNA) where: Base-Base interactions energy: -1168.401 where: short stacking energy: -500.679 Base-Backbone interact. energy: 0.269 local terms energy: -624.524956 where: bonds (distance) C4'-P energy: -128.837 bonds (distance) P-C4' energy: -129.325 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -81.214 tors. eta vs tors. theta energy: -138.595 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1596.877477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.877477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.752514 (E_RNA) where: Base-Base interactions energy: -1031.115 where: short stacking energy: -430.200 Base-Backbone interact. energy: 4.322 local terms energy: -574.959038 where: bonds (distance) C4'-P energy: -126.427 bonds (distance) P-C4' energy: -131.214 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -91.319 tors. eta vs tors. theta energy: -105.849 Dist. restrs. and SS energy: 4.875 (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: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1471.309602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.309602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.649787 (E_RNA) where: Base-Base interactions energy: -935.398 where: short stacking energy: -421.575 Base-Backbone interact. energy: 1.165 local terms energy: -544.416522 where: bonds (distance) C4'-P energy: -106.026 bonds (distance) P-C4' energy: -130.861 flat angles C4'-P-C4' energy: -121.688 flat angles P-C4'-P energy: -82.394 tors. eta vs tors. theta energy: -103.446 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1324.299489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.299489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.868222 (E_RNA) where: Base-Base interactions energy: -854.368 where: short stacking energy: -384.607 Base-Backbone interact. energy: -3.684 local terms energy: -474.816025 where: bonds (distance) C4'-P energy: -96.701 bonds (distance) P-C4' energy: -96.092 flat angles C4'-P-C4' energy: -118.171 flat angles P-C4'-P energy: -73.456 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1285.463233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.463233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.443845 (E_RNA) where: Base-Base interactions energy: -846.993 where: short stacking energy: -343.371 Base-Backbone interact. energy: 1.630 local terms energy: -452.080502 where: bonds (distance) C4'-P energy: -119.068 bonds (distance) P-C4' energy: -105.627 flat angles C4'-P-C4' energy: -106.368 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 133812740 moves confirmed later: 148918973 all moves confirmed: 282731713 percent of confirmed moves: 35.341464 current total energy: -2295.440952 recalc. total energy: -2295.440952 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 118098337 moves confirmed later: 128052857 all moves confirmed: 246151194 percent of confirmed moves: 30.768899 current total energy: -2235.840467 recalc. total energy: -2235.840467 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 120853375 moves confirmed later: 132497048 all moves confirmed: 253350423 percent of confirmed moves: 31.668803 current total energy: -2125.375669 recalc. total energy: -2125.375669 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 139034603 moves confirmed later: 155287527 all moves confirmed: 294322130 percent of confirmed moves: 36.790266 current total energy: -1976.050800 recalc. total energy: -1976.050800 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 119768964 moves confirmed later: 130720159 all moves confirmed: 250489123 percent of confirmed moves: 31.311140 current total energy: -1898.912269 recalc. total energy: -1898.912269 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 164087498 moves confirmed later: 187755808 all moves confirmed: 351843306 percent of confirmed moves: 43.980413 current total energy: -1631.735493 recalc. total energy: -1631.735493 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 171023972 moves confirmed later: 196696473 all moves confirmed: 367720445 percent of confirmed moves: 45.965056 current total energy: -1355.416873 recalc. total energy: -1355.416873 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 170231183 moves confirmed later: 194571849 all moves confirmed: 364803032 percent of confirmed moves: 45.600379 current total energy: -1292.615205 recalc. total energy: -1292.615205 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 173700231 moves confirmed later: 198843823 all moves confirmed: 372544054 percent of confirmed moves: 46.568007 current total energy: -1246.296613 recalc. total energy: -1246.296613 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 153289247 moves confirmed later: 173711396 all moves confirmed: 327000643 percent of confirmed moves: 40.875080 current total energy: -1195.330307 recalc. total energy: -1195.330307 out arg RESULTS//1/test-35ee9558_01 Time of doing 8000000 iterations: 37979.250 seconds